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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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<!-- 2022-02-17 Thu 14:51 -->
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<!-- 2022-02-17 Thu 15:09 -->
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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: 2022-02-17 Thu 14:51</p>
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||||
<p class="date">Created: 2022-02-17 Thu 15:09</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-02-17 Thu 14:51 -->
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<!-- 2022-02-17 Thu 15:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org007fe1e">1. Installing QMCkl</a>
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||||
<li><a href="#orgb18f641">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org2dce16d">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6375eab">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org02138f8">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org408dcfe">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org6d646ff">2. Using QMCkl</a></li>
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||||
<li><a href="#orga7ee6d4">3. Developing in QMCkl</a>
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||||
<li><a href="#orge232227">2. Using QMCkl</a></li>
|
||||
<li><a href="#org453473a">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgeaf587d">3.1. Literate programming</a></li>
|
||||
<li><a href="#org3ef32bd">3.2. Source code editing</a></li>
|
||||
<li><a href="#org8253263">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7895d51">3.4. Coding rules</a></li>
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||||
<li><a href="#org1cad547">3.5. Design of the library</a></li>
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<li><a href="#org4ee639e">3.6. Naming conventions</a></li>
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||||
<li><a href="#org7284830">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgd23cf40">3.8. Global state</a></li>
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||||
<li><a href="#orge7e9014">3.9. Headers</a></li>
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||||
<li><a href="#org86a0738">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org70d93bc">3.11. High-level functions</a></li>
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||||
<li><a href="#orgfd86039">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgefce64d">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgaa79065">3.1. Literate programming</a></li>
|
||||
<li><a href="#org212abfe">3.2. Source code editing</a></li>
|
||||
<li><a href="#org414cd91">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgda1b885">3.4. Coding rules</a></li>
|
||||
<li><a href="#org47c0b2d">3.5. Design of the library</a></li>
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||||
<li><a href="#orgd224bbf">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgd70cb3a">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgf7efdda">3.8. Global state</a></li>
|
||||
<li><a href="#org45e629e">3.9. Headers</a></li>
|
||||
<li><a href="#orgc5b1b5d">3.10. Low-level functions</a></li>
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||||
<li><a href="#org2ce7976">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgffb262b">3.12. Numerical precision</a></li>
|
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<li><a href="#orgc8a92eb">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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||||
<div id="outline-container-org007fe1e" class="outline-2">
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||||
<h2 id="org007fe1e"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb18f641" class="outline-2">
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||||
<h2 id="orgb18f641"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org2dce16d" class="outline-3">
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<h3 id="org2dce16d"><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-org02138f8" class="outline-3">
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<h3 id="org02138f8"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org6375eab" class="outline-3">
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<h3 id="org6375eab"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org408dcfe" class="outline-3">
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||||
<h3 id="org408dcfe"><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-org6d646ff" class="outline-2">
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<h2 id="org6d646ff"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orge232227" class="outline-2">
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<h2 id="orge232227"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-orga7ee6d4" class="outline-2">
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<h2 id="orga7ee6d4"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org453473a" class="outline-2">
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<h2 id="org453473a"><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-orgeaf587d" class="outline-3">
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<h3 id="orgeaf587d"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgaa79065" class="outline-3">
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<h3 id="orgaa79065"><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-org3ef32bd" class="outline-3">
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<h3 id="org3ef32bd"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org212abfe" class="outline-3">
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<h3 id="org212abfe"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org8253263" class="outline-3">
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<h3 id="org8253263"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org414cd91" class="outline-3">
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<h3 id="org414cd91"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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<div id="outline-container-org7895d51" class="outline-3">
|
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<h3 id="org7895d51"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-orgda1b885" class="outline-3">
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||||
<h3 id="orgda1b885"><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>
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||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1cad547" class="outline-3">
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||||
<h3 id="org1cad547"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org47c0b2d" class="outline-3">
|
||||
<h3 id="org47c0b2d"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org4ee639e" class="outline-3">
|
||||
<h3 id="org4ee639e"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgd224bbf" class="outline-3">
|
||||
<h3 id="orgd224bbf"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org7284830" class="outline-3">
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||||
<h3 id="org7284830"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-orgd70cb3a" class="outline-3">
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||||
<h3 id="orgd70cb3a"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-3-7">
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||||
<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-orgd23cf40" class="outline-3">
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<h3 id="orgd23cf40"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div id="outline-container-orgf7efdda" class="outline-3">
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||||
<h3 id="orgf7efdda"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org0e688c1">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgaa7cba9">=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-orge7e9014" class="outline-3">
|
||||
<h3 id="orge7e9014"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org45e629e" class="outline-3">
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||||
<h3 id="org45e629e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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||||
</div>
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</div>
|
||||
|
||||
<div id="outline-container-org86a0738" class="outline-3">
|
||||
<h3 id="org86a0738"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgc5b1b5d" class="outline-3">
|
||||
<h3 id="orgc5b1b5d"><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).
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||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org0e688c1"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgaa7cba9"><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-org70d93bc" class="outline-3">
|
||||
<h3 id="org70d93bc"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org2ce7976" class="outline-3">
|
||||
<h3 id="org2ce7976"><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-orgfd86039" class="outline-3">
|
||||
<h3 id="orgfd86039"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgffb262b" class="outline-3">
|
||||
<h3 id="orgffb262b"><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="#org0e688c1"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgaa7cba9"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefce64d" class="outline-3">
|
||||
<h3 id="orgefce64d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgc8a92eb" class="outline-3">
|
||||
<h3 id="orgc8a92eb"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
170
qmckl_ao.html
170
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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org028f8cc">1. Introduction</a></li>
|
||||
<li><a href="#orgdb286b4">2. Context</a>
|
||||
<li><a href="#orge4c03cd">1. Introduction</a></li>
|
||||
<li><a href="#org6e06be8">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org40e19a9">2.1. Constant data</a>
|
||||
<li><a href="#org50e9bb3">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0d4511">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org0a246f3">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgebca44a">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga4d4e13">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org4d86b29">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgbc70b39">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05a1bb1">2.1.2. Access functions</a>
|
||||
<li><a href="#orgc4c1c9d">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8d2c80c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org8cb30cd">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd715834">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgd2c6d3c">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7fac1f7">2.2. Computed data</a>
|
||||
<li><a href="#orgb89f008">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgefe9405">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb338818">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orgf2c4e11">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org34ffcc5">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88aa795">3. Radial part</a>
|
||||
<li><a href="#orgc89d0b5">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb4080f">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org01ae992">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc08398a">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org3d050b6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org60c0492">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org7efe7cd">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbaa072a">4. Polynomial part</a>
|
||||
<li><a href="#org3589e6f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdab0973">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org578e32f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orge27df77">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5c444c7">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bde1e1">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org4085b5d">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org75147fd">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org13e2c82">5.2. HPC version</a></li>
|
||||
<li><a href="#orgb1ba195">5.3. Interfaces</a></li>
|
||||
<li><a href="#orgdbf5b09">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org245d895">5.2. HPC version</a></li>
|
||||
<li><a href="#org2a396fb">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org028f8cc" class="outline-2">
|
||||
<h2 id="org028f8cc"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orge4c03cd" class="outline-2">
|
||||
<h2 id="orge4c03cd"><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 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb286b4" class="outline-2">
|
||||
<h2 id="orgdb286b4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org6e06be8" class="outline-2">
|
||||
<h2 id="org6e06be8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org40e19a9" class="outline-3">
|
||||
<h3 id="org40e19a9"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org50e9bb3" class="outline-3">
|
||||
<h3 id="org50e9bb3"><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="orgf512cd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf701fb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +624,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org76fe67f"><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="org33724aa"><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 +661,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orge3a1994"><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="org4e2bec2"><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 +699,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0d4511" class="outline-4">
|
||||
<h4 id="orgd0d4511"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org0a246f3" class="outline-4">
|
||||
<h4 id="org0a246f3"><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="#orgdb286b4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6e06be8">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebca44a" class="outline-5">
|
||||
<h5 id="orgebca44a"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org4d86b29" class="outline-5">
|
||||
<h5 id="org4d86b29"><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 +833,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4d4e13" class="outline-5">
|
||||
<h5 id="orga4d4e13"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbc70b39" class="outline-5">
|
||||
<h5 id="orgbc70b39"><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 +1017,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05a1bb1" class="outline-4">
|
||||
<h4 id="org05a1bb1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgc4c1c9d" class="outline-4">
|
||||
<h4 id="orgc4c1c9d"><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="#orgdb286b4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org6e06be8">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d2c80c" class="outline-5">
|
||||
<h5 id="org8d2c80c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd715834" class="outline-5">
|
||||
<h5 id="orgd715834"><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 +1149,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cb30cd" class="outline-5">
|
||||
<h5 id="org8cb30cd"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd2c6d3c" class="outline-5">
|
||||
<h5 id="orgd2c6d3c"><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 +1334,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fac1f7" class="outline-3">
|
||||
<h3 id="org7fac1f7"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgb89f008" class="outline-3">
|
||||
<h3 id="orgb89f008"><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:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgefe9405" class="outline-4">
|
||||
<h4 id="orgefe9405"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgf2c4e11" class="outline-4">
|
||||
<h4 id="orgf2c4e11"><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
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb338818" class="outline-4">
|
||||
<h4 id="orgb338818"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org34ffcc5" class="outline-4">
|
||||
<h4 id="org34ffcc5"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1428,7 +1428,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org01ae992">3.2</a>.
|
||||
See section <a href="#org60c0492">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1441,7 @@ See section <a href="#org01ae992">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgc08398a">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org7efe7cd">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,19 +1455,19 @@ evaluated at the current coordinates. See section <a href="#orgc08398a">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="#org6bde1e1">5</a>.
|
||||
See section <a href="#org4085b5d">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88aa795" class="outline-2">
|
||||
<h2 id="org88aa795"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgc89d0b5" class="outline-2">
|
||||
<h2 id="orgc89d0b5"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgeb4080f" class="outline-3">
|
||||
<h3 id="orgeb4080f"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3d050b6" class="outline-3">
|
||||
<h3 id="org3d050b6"><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
|
||||
@ -1638,10 +1638,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01ae992" class="outline-3">
|
||||
<h3 id="org01ae992"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org60c0492" class="outline-3">
|
||||
<h3 id="org60c0492"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org3f48ff1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b4a807" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1800,10 +1800,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc08398a" class="outline-3">
|
||||
<h3 id="orgc08398a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org7efe7cd" class="outline-3">
|
||||
<h3 id="org7efe7cd"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org16fb0e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb751a8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbaa072a" class="outline-2">
|
||||
<h2 id="orgbaa072a"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3589e6f" class="outline-2">
|
||||
<h2 id="org3589e6f"><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
|
||||
@ -2076,8 +2076,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdab0973" class="outline-3">
|
||||
<h3 id="orgdab0973"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orge27df77" class="outline-3">
|
||||
<h3 id="orge27df77"><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>
|
||||
@ -2089,7 +2089,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org37fe949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14f05c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org578e32f" class="outline-3">
|
||||
<h3 id="org578e32f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org5c444c7" class="outline-3">
|
||||
<h3 id="org5c444c7"><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 \(\mathbf{R}_i\)
|
||||
@ -2273,7 +2273,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org066249f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb71b5d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3042,15 +3042,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bde1e1" class="outline-2">
|
||||
<h2 id="org6bde1e1"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org4085b5d" class="outline-2">
|
||||
<h2 id="org4085b5d"><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-org75147fd" class="outline-3">
|
||||
<h3 id="org75147fd"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-orgdbf5b09" class="outline-3">
|
||||
<h3 id="orgdbf5b09"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org8749237" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd7bb862" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3315,10 +3315,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13e2c82" class="outline-3">
|
||||
<h3 id="org13e2c82"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org245d895" class="outline-3">
|
||||
<h3 id="org245d895"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orgb0e5578" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org611c1c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3476,8 +3476,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1ba195" class="outline-3">
|
||||
<h3 id="orgb1ba195"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org2a396fb" class="outline-3">
|
||||
<h3 id="org2a396fb"><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> (
|
||||
@ -3527,7 +3527,7 @@ 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc180030">1. Data types</a>
|
||||
<li><a href="#org9d7acfe">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6ddd57e">1.1. Vector</a></li>
|
||||
<li><a href="#orga49129c">1.2. Matrix</a></li>
|
||||
<li><a href="#orgcaae2b7">1.3. Tensor</a></li>
|
||||
<li><a href="#org668d0e1">1.4. Reshaping</a>
|
||||
<li><a href="#org4a1b455">1.1. Vector</a></li>
|
||||
<li><a href="#org48b55d9">1.2. Matrix</a></li>
|
||||
<li><a href="#org8571ecd">1.3. Tensor</a></li>
|
||||
<li><a href="#org9d1b044">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org57a7b2e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org2511662">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orga5915a9">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf77e3e6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf42824c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org1753108">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org4c75a00">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf841bc8">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4f5b342">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf4988d9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org28f9308">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orga96062a">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge95fd60">1.5. Access macros</a></li>
|
||||
<li><a href="#org2986212">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orge2012f4">1.7. Tests</a></li>
|
||||
<li><a href="#orgf8e6c12">1.5. Access macros</a></li>
|
||||
<li><a href="#orge8371b6">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org45eb009">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc606ea2">2. Matrix operations</a>
|
||||
<li><a href="#orgab3284c">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org22043b9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd81c3d9">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgdb55faa">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org71d70f4">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgb4123e0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7ffca93">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org93e4e6c">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org2cc41da">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3beeee4">2.4.1. Test</a></li>
|
||||
<li><a href="#orgce1b304">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc180030" class="outline-2">
|
||||
<h2 id="orgc180030"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9d7acfe" class="outline-2">
|
||||
<h2 id="org9d7acfe"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6ddd57e" class="outline-3">
|
||||
<h3 id="org6ddd57e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4a1b455" class="outline-3">
|
||||
<h3 id="org4a1b455"><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">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga49129c" class="outline-3">
|
||||
<h3 id="orga49129c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org48b55d9" class="outline-3">
|
||||
<h3 id="org48b55d9"><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">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaae2b7" class="outline-3">
|
||||
<h3 id="orgcaae2b7"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org8571ecd" class="outline-3">
|
||||
<h3 id="org8571ecd"><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">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org668d0e1" class="outline-3">
|
||||
<h3 id="org668d0e1"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org9d1b044" class="outline-3">
|
||||
<h3 id="org9d1b044"><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-org57a7b2e" class="outline-4">
|
||||
<h4 id="org57a7b2e"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org4c75a00" class="outline-4">
|
||||
<h4 id="org4c75a00"><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>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2511662" class="outline-4">
|
||||
<h4 id="org2511662"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf841bc8" class="outline-4">
|
||||
<h4 id="orgf841bc8"><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>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5915a9" class="outline-4">
|
||||
<h4 id="orga5915a9"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org4f5b342" class="outline-4">
|
||||
<h4 id="org4f5b342"><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>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf77e3e6" class="outline-4">
|
||||
<h4 id="orgf77e3e6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgf4988d9" class="outline-4">
|
||||
<h4 id="orgf4988d9"><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>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf42824c" class="outline-4">
|
||||
<h4 id="orgf42824c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org28f9308" class="outline-4">
|
||||
<h4 id="org28f9308"><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>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1753108" class="outline-4">
|
||||
<h4 id="org1753108"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orga96062a" class="outline-4">
|
||||
<h4 id="orga96062a"><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>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge95fd60" class="outline-3">
|
||||
<h3 id="orge95fd60"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgf8e6c12" class="outline-3">
|
||||
<h3 id="orgf8e6c12"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2986212" class="outline-3">
|
||||
<h3 id="org2986212"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orge8371b6" class="outline-3">
|
||||
<h3 id="orge8371b6"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orge2012f4" class="outline-3">
|
||||
<h3 id="orge2012f4"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org45eb009" class="outline-3">
|
||||
<h3 id="org45eb009"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc606ea2" class="outline-2">
|
||||
<h2 id="orgc606ea2"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgab3284c" class="outline-2">
|
||||
<h2 id="orgab3284c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org22043b9" class="outline-3">
|
||||
<h3 id="org22043b9"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgb4123e0" class="outline-3">
|
||||
<h3 id="orgb4123e0"><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:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgf18499d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgedbc74c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd81c3d9" class="outline-3">
|
||||
<h3 id="orgd81c3d9"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org7ffca93" class="outline-3">
|
||||
<h3 id="org7ffca93"><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:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org53c7a00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a3857c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb55faa" class="outline-3">
|
||||
<h3 id="orgdb55faa"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org93e4e6c" class="outline-3">
|
||||
<h3 id="org93e4e6c"><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
|
||||
@ -1732,7 +1732,7 @@ 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="orgff68eed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge13e7c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71d70f4" class="outline-3">
|
||||
<h3 id="org71d70f4"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org2cc41da" class="outline-3">
|
||||
<h3 id="org2cc41da"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3beeee4" class="outline-4">
|
||||
<h4 id="org3beeee4"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-orgce1b304" class="outline-4">
|
||||
<h4 id="orgce1b304"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:10 -->
|
||||
<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="#orgd089313">1. Context handling</a>
|
||||
<li><a href="#org234d4cb">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1c17b0">1.1. Data structure</a></li>
|
||||
<li><a href="#org422ce5d">1.2. Creation</a></li>
|
||||
<li><a href="#orgbbe8bb5">1.3. Locking</a></li>
|
||||
<li><a href="#org3a4b891">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga354eb6">1.5. Destroy</a></li>
|
||||
<li><a href="#orgffe3182">1.1. Data structure</a></li>
|
||||
<li><a href="#org1c3b172">1.2. Creation</a></li>
|
||||
<li><a href="#org58c79f3">1.3. Locking</a></li>
|
||||
<li><a href="#org37c3f79">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org36c0338">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd089313" class="outline-2">
|
||||
<h2 id="orgd089313"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org234d4cb" class="outline-2">
|
||||
<h2 id="org234d4cb"><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="org0bc7ded"><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="org3d8f092"><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-orgc1c17b0" class="outline-3">
|
||||
<h3 id="orgc1c17b0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgffe3182" class="outline-3">
|
||||
<h3 id="orgffe3182"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org422ce5d">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orga354eb6">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org3a4b891">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org1c3b172">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org36c0338">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org37c3f79">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org422ce5d" class="outline-3">
|
||||
<h3 id="org422ce5d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org1c3b172" class="outline-3">
|
||||
<h3 id="org1c3b172"><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.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbbe8bb5" class="outline-3">
|
||||
<h3 id="orgbbe8bb5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org58c79f3" class="outline-3">
|
||||
<h3 id="org58c79f3"><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
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a4b891" class="outline-3">
|
||||
<h3 id="org3a4b891"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org37c3f79" class="outline-3">
|
||||
<h3 id="org37c3f79"><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
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga354eb6" class="outline-3">
|
||||
<h3 id="orga354eb6"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org36c0338" class="outline-3">
|
||||
<h3 id="org36c0338"><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.
|
||||
@ -661,7 +661,7 @@ 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:10</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org37ee0d9">1. Context</a>
|
||||
<li><a href="#org0e29427">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8f0afce">1.1. Data structure</a></li>
|
||||
<li><a href="#org34d84a7">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb034d7a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org11f3559">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org331c642">1.5. Test</a></li>
|
||||
<li><a href="#org2a3bc3f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae03821">1.2. Access functions</a></li>
|
||||
<li><a href="#org507fb17">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1cb7cb3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org76188a9">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb783c0b">2. Computation</a>
|
||||
<li><a href="#org9e60680">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7330df">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd36d54b">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgdec8eac">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc7c84af">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2ff7fb6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org3b54e5d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org3e7a6cb">2.1.5. Test</a></li>
|
||||
<li><a href="#org81f4a68">2.1.1. Get</a></li>
|
||||
<li><a href="#org431d16c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb19f4c0">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb283409">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb08bc00">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b5ff33">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orga478ed1">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org27d2a31">2.2.1. Get</a></li>
|
||||
<li><a href="#org3a96c46">2.2.2. Provide</a></li>
|
||||
<li><a href="#org83fd3ff">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge3c1087">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org9d61077">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf5a4207">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0b17501">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org437c126">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-org37ee0d9" class="outline-2">
|
||||
<h2 id="org37ee0d9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0e29427" class="outline-2">
|
||||
<h2 id="org0e29427"><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-org8f0afce" class="outline-3">
|
||||
<h3 id="org8f0afce"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2a3bc3f" class="outline-3">
|
||||
<h3 id="org2a3bc3f"><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-org34d84a7" class="outline-3">
|
||||
<h3 id="org34d84a7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgae03821" class="outline-3">
|
||||
<h3 id="orgae03821"><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-orgb034d7a" class="outline-3">
|
||||
<h3 id="orgb034d7a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org507fb17" class="outline-3">
|
||||
<h3 id="org507fb17"><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-org11f3559" class="outline-3">
|
||||
<h3 id="org11f3559"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org1cb7cb3" class="outline-3">
|
||||
<h3 id="org1cb7cb3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org331c642" class="outline-3">
|
||||
<h3 id="org331c642"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org76188a9" class="outline-3">
|
||||
<h3 id="org76188a9"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb783c0b" class="outline-2">
|
||||
<h2 id="orgb783c0b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9e60680" class="outline-2">
|
||||
<h2 id="org9e60680"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb7330df" class="outline-3">
|
||||
<h3 id="orgb7330df"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd36d54b" class="outline-3">
|
||||
<h3 id="orgd36d54b"><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-orgdec8eac" class="outline-4">
|
||||
<h4 id="orgdec8eac"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org81f4a68" class="outline-4">
|
||||
<h4 id="org81f4a68"><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-orgc7c84af" class="outline-4">
|
||||
<h4 id="orgc7c84af"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org431d16c" class="outline-4">
|
||||
<h4 id="org431d16c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ff7fb6" class="outline-4">
|
||||
<h4 id="org2ff7fb6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgb19f4c0" class="outline-4">
|
||||
<h4 id="orgb19f4c0"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org2705147" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf6470f" 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-org3b54e5d" class="outline-4">
|
||||
<h4 id="org3b54e5d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb283409" class="outline-4">
|
||||
<h4 id="orgb283409"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org6dda0f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf0fb37" 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-org3e7a6cb" class="outline-4">
|
||||
<h4 id="org3e7a6cb"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb08bc00" class="outline-4">
|
||||
<h4 id="orgb08bc00"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b5ff33" class="outline-3">
|
||||
<h3 id="org5b5ff33"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orga478ed1" class="outline-3">
|
||||
<h3 id="orga478ed1"><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-org27d2a31" class="outline-4">
|
||||
<h4 id="org27d2a31"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9d61077" class="outline-4">
|
||||
<h4 id="org9d61077"><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-org3a96c46" class="outline-4">
|
||||
<h4 id="org3a96c46"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf5a4207" class="outline-4">
|
||||
<h4 id="orgf5a4207"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83fd3ff" class="outline-4">
|
||||
<h4 id="org83fd3ff"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org0b17501" class="outline-4">
|
||||
<h4 id="org0b17501"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org610e8bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0e5864" 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-orge3c1087" class="outline-4">
|
||||
<h4 id="orge3c1087"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org437c126" class="outline-4">
|
||||
<h4 id="org437c126"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org6715d31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc592a2c" 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org0c5b7bc">1. Squared distance</a>
|
||||
<li><a href="#orgfcdb608">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3418260">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8edaec5">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga62d0ba">1.1.1. Performance</a></li>
|
||||
<li><a href="#org2a775e9">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge668c7a">2. Distance</a>
|
||||
<li><a href="#org8ba1ba2">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgeea2b3c">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org69e702d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7e0cb9f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdecc9f7">2.1.2. C header</a></li>
|
||||
<li><a href="#org1a759c1">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc0bca6c">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge7faa95">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaf05f0f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf284f7e">2.1.3. Source</a></li>
|
||||
<li><a href="#org9234c3c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fc5a1e">3. Rescaled Distance</a>
|
||||
<li><a href="#org9ffea94">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org167f024">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org5c570bd">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2fde5d8">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge364dd6">3.1.2. C header</a></li>
|
||||
<li><a href="#org67c1888">3.1.3. Source</a></li>
|
||||
<li><a href="#orgff7b35d">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4851d97">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc0cf667">3.1.2. C header</a></li>
|
||||
<li><a href="#orgcc244d8">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf1226a2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c93a1f">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org3c5c8ab">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1fa2d4c">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org4c9157a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c5b7bc" class="outline-2">
|
||||
<h2 id="org0c5b7bc"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgfcdb608" class="outline-2">
|
||||
<h2 id="orgfcdb608"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3418260" class="outline-3">
|
||||
<h3 id="org3418260"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8edaec5" class="outline-3">
|
||||
<h3 id="org8edaec5"><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="org32d2332" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75f12b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga62d0ba" class="outline-4">
|
||||
<h4 id="orga62d0ba"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org2a775e9" class="outline-4">
|
||||
<h4 id="org2a775e9"><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-orge668c7a" class="outline-2">
|
||||
<h2 id="orge668c7a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org8ba1ba2" class="outline-2">
|
||||
<h2 id="org8ba1ba2"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgeea2b3c" class="outline-3">
|
||||
<h3 id="orgeea2b3c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org69e702d" class="outline-3">
|
||||
<h3 id="org69e702d"><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="org05f9fa7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaac288c" 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-org7e0cb9f" class="outline-4">
|
||||
<h4 id="org7e0cb9f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge7faa95" class="outline-4">
|
||||
<h4 id="orge7faa95"><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-orgdecc9f7" class="outline-4">
|
||||
<h4 id="orgdecc9f7"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgaf05f0f" class="outline-4">
|
||||
<h4 id="orgaf05f0f"><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-org1a759c1" class="outline-4">
|
||||
<h4 id="org1a759c1"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf284f7e" class="outline-4">
|
||||
<h4 id="orgf284f7e"><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-orgc0bca6c" class="outline-4">
|
||||
<h4 id="orgc0bca6c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9234c3c" class="outline-4">
|
||||
<h4 id="org9234c3c"><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-org1fc5a1e" class="outline-2">
|
||||
<h2 id="org1fc5a1e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org9ffea94" class="outline-2">
|
||||
<h2 id="org9ffea94"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org167f024" class="outline-3">
|
||||
<h3 id="org167f024"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org5c570bd" class="outline-3">
|
||||
<h3 id="org5c570bd"><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="org555640f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c45c47" 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-org2fde5d8" class="outline-4">
|
||||
<h4 id="org2fde5d8"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4851d97" class="outline-4">
|
||||
<h4 id="org4851d97"><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-orge364dd6" class="outline-4">
|
||||
<h4 id="orge364dd6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc0cf667" class="outline-4">
|
||||
<h4 id="orgc0cf667"><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-org67c1888" class="outline-4">
|
||||
<h4 id="org67c1888"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcc244d8" class="outline-4">
|
||||
<h4 id="orgcc244d8"><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-orgff7b35d" class="outline-4">
|
||||
<h4 id="orgff7b35d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf1226a2" class="outline-4">
|
||||
<h4 id="orgf1226a2"><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-org3c93a1f" class="outline-2">
|
||||
<h2 id="org3c93a1f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org3c5c8ab" class="outline-2">
|
||||
<h2 id="org3c5c8ab"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1fa2d4c" class="outline-3">
|
||||
<h3 id="org1fa2d4c"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org4c9157a" class="outline-3">
|
||||
<h3 id="org4c9157a"><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="orgd63d623" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf83e495" 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:10 -->
|
||||
<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="#org5f710a0">1. Context</a>
|
||||
<li><a href="#orgd3f7084">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9339da3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd4e5c9c">1.2. Access functions</a>
|
||||
<li><a href="#org3022b10">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe5e73b">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb7f972">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org4a25a80">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org172ae2c">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org4957e06">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org78d1e4d">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgd3c10e7">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org06a3252">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org634a392">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3e5100">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org73ffc76">1.4. Test</a></li>
|
||||
<li><a href="#orgde03702">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc27ffee">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf490f1b">2. Computation</a>
|
||||
<li><a href="#orge897f6e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7bf5fec">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgdf7171b">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8c8a8ad">2.1.1. Get</a></li>
|
||||
<li><a href="#org2f63e7a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga4ff845">2.1.3. Test</a></li>
|
||||
<li><a href="#org3d67df3">2.1.1. Get</a></li>
|
||||
<li><a href="#org22e84ee">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga0b6415">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc97784">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org5636830">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc5771a">2.2.1. Get</a></li>
|
||||
<li><a href="#org41afe0d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5a33bff">2.2.3. Test</a></li>
|
||||
<li><a href="#org2983dc2">2.2.1. Get</a></li>
|
||||
<li><a href="#org7911f53">2.2.2. Compute</a></li>
|
||||
<li><a href="#orged4650a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1a2ee0">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org67e5010">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org14be323">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf1c5024">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge6839c4">2.3.3. Test</a></li>
|
||||
<li><a href="#orgedfea5a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgac5cad5">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3422f3a">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6419dd0">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org2783e81">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge1252af">2.4.1. Get</a></li>
|
||||
<li><a href="#org6f8cb04">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbc95f11">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb5395ef">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf7594d4">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6352a77">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42acf64">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgbd1a287">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6261931">2.5.1. Get</a></li>
|
||||
<li><a href="#org2a8ee0e">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga7648aa">2.5.3. Test</a></li>
|
||||
<li><a href="#orgc085358">2.5.1. Get</a></li>
|
||||
<li><a href="#org2198f15">2.5.2. Compute</a></li>
|
||||
<li><a href="#org29e4f5b">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5075071">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org50b496c">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8f09a7f">2.6.1. Get</a></li>
|
||||
<li><a href="#orge68b7d2">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgbbf6d2f">2.6.3. Test</a></li>
|
||||
<li><a href="#orge9bd72a">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd88884c">2.6.2. Compute</a></li>
|
||||
<li><a href="#org7f8ff24">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5548341">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org107f39d">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org694ac9b">2.7.1. Get</a></li>
|
||||
<li><a href="#org70c4230">2.7.2. Compute</a></li>
|
||||
<li><a href="#org597f0cf">2.7.3. Test</a></li>
|
||||
<li><a href="#org7ee95ad">2.7.1. Get</a></li>
|
||||
<li><a href="#org2f40441">2.7.2. Compute</a></li>
|
||||
<li><a href="#org5033236">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge208d23">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgd90deb9">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1104944">2.8.1. Get</a></li>
|
||||
<li><a href="#org10b1dc4">2.8.2. Compute</a></li>
|
||||
<li><a href="#orge572235">2.8.3. Test</a></li>
|
||||
<li><a href="#org0a32173">2.8.1. Get</a></li>
|
||||
<li><a href="#org9751121">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgaadd084">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b5e795">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org91a9f0c">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f710a0" class="outline-2">
|
||||
<h2 id="org5f710a0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd3f7084" class="outline-2">
|
||||
<h2 id="orgd3f7084"><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-org9339da3" class="outline-3">
|
||||
<h3 id="org9339da3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3022b10" class="outline-3">
|
||||
<h3 id="org3022b10"><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-orgd4e5c9c" class="outline-3">
|
||||
<h3 id="orgd4e5c9c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfe5e73b" class="outline-3">
|
||||
<h3 id="orgfe5e73b"><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-orgfb7f972" class="outline-4">
|
||||
<h4 id="orgfb7f972"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org78d1e4d" class="outline-4">
|
||||
<h4 id="org78d1e4d"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a25a80" class="outline-4">
|
||||
<h4 id="org4a25a80"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgd3c10e7" class="outline-4">
|
||||
<h4 id="orgd3c10e7"><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-org172ae2c" class="outline-4">
|
||||
<h4 id="org172ae2c"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org06a3252" class="outline-4">
|
||||
<h4 id="org06a3252"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4957e06" class="outline-4">
|
||||
<h4 id="org4957e06"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org634a392" class="outline-4">
|
||||
<h4 id="org634a392"><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-orgf3e5100" class="outline-3">
|
||||
<h3 id="orgf3e5100"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgde03702" class="outline-3">
|
||||
<h3 id="orgde03702"><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-org73ffc76" class="outline-3">
|
||||
<h3 id="org73ffc76"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc27ffee" class="outline-3">
|
||||
<h3 id="orgc27ffee"><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-orgf490f1b" class="outline-2">
|
||||
<h2 id="orgf490f1b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge897f6e" class="outline-2">
|
||||
<h2 id="orge897f6e"><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-org7bf5fec" class="outline-3">
|
||||
<h3 id="org7bf5fec"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgdf7171b" class="outline-3">
|
||||
<h3 id="orgdf7171b"><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-org8c8a8ad" class="outline-4">
|
||||
<h4 id="org8c8a8ad"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3d67df3" class="outline-4">
|
||||
<h4 id="org3d67df3"><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-org2f63e7a" class="outline-4">
|
||||
<h4 id="org2f63e7a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org22e84ee" class="outline-4">
|
||||
<h4 id="org22e84ee"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6f65b6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63429c7" 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-orga4ff845" class="outline-4">
|
||||
<h4 id="orga4ff845"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orga0b6415" class="outline-4">
|
||||
<h4 id="orga0b6415"><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-orgbc97784" class="outline-3">
|
||||
<h3 id="orgbc97784"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org5636830" class="outline-3">
|
||||
<h3 id="org5636830"><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-orgbc5771a" class="outline-4">
|
||||
<h4 id="orgbc5771a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2983dc2" class="outline-4">
|
||||
<h4 id="org2983dc2"><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-org41afe0d" class="outline-4">
|
||||
<h4 id="org41afe0d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7911f53" class="outline-4">
|
||||
<h4 id="org7911f53"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8b294e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6198124" 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-org5a33bff" class="outline-4">
|
||||
<h4 id="org5a33bff"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orged4650a" class="outline-4">
|
||||
<h4 id="orged4650a"><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-orgf1a2ee0" class="outline-3">
|
||||
<h3 id="orgf1a2ee0"><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-org67e5010" class="outline-3">
|
||||
<h3 id="org67e5010"><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-org14be323" class="outline-4">
|
||||
<h4 id="org14be323"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgedfea5a" class="outline-4">
|
||||
<h4 id="orgedfea5a"><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-orgf1c5024" class="outline-4">
|
||||
<h4 id="orgf1c5024"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgac5cad5" class="outline-4">
|
||||
<h4 id="orgac5cad5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org5b80824" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5702fe6" 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-orge6839c4" class="outline-4">
|
||||
<h4 id="orge6839c4"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org3422f3a" class="outline-4">
|
||||
<h4 id="org3422f3a"><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-org6419dd0" class="outline-3">
|
||||
<h3 id="org6419dd0"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org2783e81" class="outline-3">
|
||||
<h3 id="org2783e81"><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-orge1252af" class="outline-4">
|
||||
<h4 id="orge1252af"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb5395ef" class="outline-4">
|
||||
<h4 id="orgb5395ef"><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-org6f8cb04" class="outline-4">
|
||||
<h4 id="org6f8cb04"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf7594d4" class="outline-4">
|
||||
<h4 id="orgf7594d4"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orge1abc88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e491ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc95f11" class="outline-4">
|
||||
<h4 id="orgbc95f11"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6352a77" class="outline-4">
|
||||
<h4 id="org6352a77"><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-org42acf64" class="outline-3">
|
||||
<h3 id="org42acf64"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgbd1a287" class="outline-3">
|
||||
<h3 id="orgbd1a287"><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-org6261931" class="outline-4">
|
||||
<h4 id="org6261931"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgc085358" class="outline-4">
|
||||
<h4 id="orgc085358"><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-org2a8ee0e" class="outline-4">
|
||||
<h4 id="org2a8ee0e"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org2198f15" class="outline-4">
|
||||
<h4 id="org2198f15"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8a941f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda3dc85" 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-orga7648aa" class="outline-4">
|
||||
<h4 id="orga7648aa"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org29e4f5b" class="outline-4">
|
||||
<h4 id="org29e4f5b"><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-org5075071" class="outline-3">
|
||||
<h3 id="org5075071"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org50b496c" class="outline-3">
|
||||
<h3 id="org50b496c"><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-org8f09a7f" class="outline-4">
|
||||
<h4 id="org8f09a7f"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orge9bd72a" class="outline-4">
|
||||
<h4 id="orge9bd72a"><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-orge68b7d2" class="outline-4">
|
||||
<h4 id="orge68b7d2"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd88884c" class="outline-4">
|
||||
<h4 id="orgd88884c"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orga5407a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ac93cf" 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-orgbbf6d2f" class="outline-4">
|
||||
<h4 id="orgbbf6d2f"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org7f8ff24" class="outline-4">
|
||||
<h4 id="org7f8ff24"><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-org5548341" class="outline-3">
|
||||
<h3 id="org5548341"><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-org107f39d" class="outline-3">
|
||||
<h3 id="org107f39d"><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-org694ac9b" class="outline-4">
|
||||
<h4 id="org694ac9b"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org7ee95ad" class="outline-4">
|
||||
<h4 id="org7ee95ad"><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-org70c4230" class="outline-4">
|
||||
<h4 id="org70c4230"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org2f40441" class="outline-4">
|
||||
<h4 id="org2f40441"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgefe933c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2f2c13" 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-org597f0cf" class="outline-4">
|
||||
<h4 id="org597f0cf"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org5033236" class="outline-4">
|
||||
<h4 id="org5033236"><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-orge208d23" class="outline-3">
|
||||
<h3 id="orge208d23"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgd90deb9" class="outline-3">
|
||||
<h3 id="orgd90deb9"><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-org1104944" class="outline-4">
|
||||
<h4 id="org1104944"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org0a32173" class="outline-4">
|
||||
<h4 id="org0a32173"><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-org10b1dc4" class="outline-4">
|
||||
<h4 id="org10b1dc4"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org9751121" class="outline-4">
|
||||
<h4 id="org9751121"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org0d5d029" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21b829a" 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-orge572235" class="outline-4">
|
||||
<h4 id="orge572235"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgaadd084" class="outline-4">
|
||||
<h4 id="orgaadd084"><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-org1b5e795" class="outline-3">
|
||||
<h3 id="org1b5e795"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org91a9f0c" class="outline-3">
|
||||
<h3 id="org91a9f0c"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:10</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6f13c2b">1. Decoding errors</a></li>
|
||||
<li><a href="#org3c3fc9b">2. Data structure in context</a></li>
|
||||
<li><a href="#org7baba70">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgcc61057">4. Get the error</a></li>
|
||||
<li><a href="#orgbf4392c">5. Failing</a></li>
|
||||
<li><a href="#org8141bc1">1. Decoding errors</a></li>
|
||||
<li><a href="#org2589aea">2. Data structure in context</a></li>
|
||||
<li><a href="#orga41cc2f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org42101dd">4. Get the error</a></li>
|
||||
<li><a href="#orgc2a3154">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f13c2b" class="outline-2">
|
||||
<h2 id="org6f13c2b"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org8141bc1" class="outline-2">
|
||||
<h2 id="org8141bc1"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c3fc9b" class="outline-2">
|
||||
<h2 id="org3c3fc9b"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org2589aea" class="outline-2">
|
||||
<h2 id="org2589aea"><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 with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7baba70" class="outline-2">
|
||||
<h2 id="org7baba70"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orga41cc2f" class="outline-2">
|
||||
<h2 id="orga41cc2f"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc61057" class="outline-2">
|
||||
<h2 id="orgcc61057"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org42101dd" class="outline-2">
|
||||
<h2 id="org42101dd"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf4392c" class="outline-2">
|
||||
<h2 id="orgbf4392c"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgc2a3154" class="outline-2">
|
||||
<h2 id="orgc2a3154"><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
|
||||
@ -639,7 +639,7 @@ 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org2d04cb3">1. Introduction</a></li>
|
||||
<li><a href="#org8252534">2. Context</a>
|
||||
<li><a href="#org6a35a3d">1. Introduction</a></li>
|
||||
<li><a href="#org2050647">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgae29ea3">2.1. Data structure</a></li>
|
||||
<li><a href="#org2df55b8">2.2. Access functions</a></li>
|
||||
<li><a href="#orgff0b21c">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org813f25d">2.4. Test</a></li>
|
||||
<li><a href="#org5b5418a">2.1. Data structure</a></li>
|
||||
<li><a href="#orgf9be6b2">2.2. Access functions</a></li>
|
||||
<li><a href="#orge3c9820">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgedc2197">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8debc85">3. Computation</a>
|
||||
<li><a href="#orgc483704">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8b17107">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org8950a56">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org31300ae">3.1.1. Get</a></li>
|
||||
<li><a href="#org0a9f1ec">3.1.2. Compute</a></li>
|
||||
<li><a href="#orgb45de8c">3.1.3. Test</a></li>
|
||||
<li><a href="#orge97de48">3.1.1. Get</a></li>
|
||||
<li><a href="#orgcfa13db">3.1.2. Compute</a></li>
|
||||
<li><a href="#org7f821a1">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8449fab">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org608faec">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org57987fb">3.2.1. Get</a></li>
|
||||
<li><a href="#org01168a5">3.2.2. Compute</a></li>
|
||||
<li><a href="#org843d5c0">3.2.3. Test</a></li>
|
||||
<li><a href="#org7da8642">3.2.1. Get</a></li>
|
||||
<li><a href="#orgdc49e21">3.2.2. Compute</a></li>
|
||||
<li><a href="#org75610cd">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0169465">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org45b2439">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5de72a">3.3.1. Get</a></li>
|
||||
<li><a href="#org8a629ff">3.3.2. Compute</a></li>
|
||||
<li><a href="#org1e4c9d5">3.3.3. Test</a></li>
|
||||
<li><a href="#orgd66397e">3.3.1. Get</a></li>
|
||||
<li><a href="#org6713ec6">3.3.2. Compute</a></li>
|
||||
<li><a href="#org772aacb">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a04e7c">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org4365138">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org883f875">3.4.1. Get</a></li>
|
||||
<li><a href="#orgd4bb703">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgb62ed70">3.4.3. Test</a></li>
|
||||
<li><a href="#org6bf8304">3.4.1. Get</a></li>
|
||||
<li><a href="#org7397071">3.4.2. Compute</a></li>
|
||||
<li><a href="#org2ae42d2">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9023f8">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org547ee56">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge002b34">3.5.1. Get</a></li>
|
||||
<li><a href="#orge69dfbb">3.5.2. Compute</a></li>
|
||||
<li><a href="#org07ef146">3.5.3. Test</a></li>
|
||||
<li><a href="#org0f46217">3.5.1. Get</a></li>
|
||||
<li><a href="#orgd84675b">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgaf10fc4">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf048dab">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org8e72384">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orge29a691">3.6.1. Get</a></li>
|
||||
<li><a href="#org3d4a59c">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgca83c59">3.6.3. Test</a></li>
|
||||
<li><a href="#orgc4911f1">3.6.1. Get</a></li>
|
||||
<li><a href="#org52d77d2">3.6.2. Compute</a></li>
|
||||
<li><a href="#org0c8cbd7">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbc0432">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org9635b16">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd50f753">3.7.1. Get</a></li>
|
||||
<li><a href="#orgd001dca">3.7.2. Compute</a></li>
|
||||
<li><a href="#org581788c">3.7.3. Test</a></li>
|
||||
<li><a href="#org84d212b">3.7.1. Get</a></li>
|
||||
<li><a href="#orgecaa1ec">3.7.2. Compute</a></li>
|
||||
<li><a href="#org03b3a07">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a91b37">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orge4fe104">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org7325538">3.8.1. Get</a></li>
|
||||
<li><a href="#org191ce55">3.8.2. Compute</a></li>
|
||||
<li><a href="#org6e19304">3.8.3. Test</a></li>
|
||||
<li><a href="#org0a62ebd">3.8.1. Get</a></li>
|
||||
<li><a href="#org519861a">3.8.2. Compute</a></li>
|
||||
<li><a href="#org211254e">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedb210e">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org86d54f3">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgac8b066">3.9.1. Get</a></li>
|
||||
<li><a href="#org1485a1b">3.9.2. Compute</a></li>
|
||||
<li><a href="#orge3cfe78">3.9.3. Test</a></li>
|
||||
<li><a href="#org17348b2">3.9.1. Get</a></li>
|
||||
<li><a href="#orgd236516">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgc256b89">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf70f6fe">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org269d06e">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga9e8ace">3.10.1. Get</a></li>
|
||||
<li><a href="#org3b2554e">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orge913efc">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org71307e6">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org338406c">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgf007651">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org84375c8">3.10.7. Test</a></li>
|
||||
<li><a href="#org3250880">3.10.1. Get</a></li>
|
||||
<li><a href="#org29eacd5">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org4faef78">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org1d90d13">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org7b22aa2">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org0405226">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org735d55d">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga45334a">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org6cb5398">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7425705">3.11.1. Get</a></li>
|
||||
<li><a href="#org23587b1">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org7b2c5f8">3.11.3. Compute</a></li>
|
||||
<li><a href="#org477606b">3.11.4. Test</a></li>
|
||||
<li><a href="#orgc88e84e">3.11.1. Get</a></li>
|
||||
<li><a href="#orge5d654b">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgf861060">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgc92cdb0">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bcb840">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org24fe3b6">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org8d861c0">3.12.1. Get</a></li>
|
||||
<li><a href="#org98d8d4a">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org9007097">3.12.3. Compute</a></li>
|
||||
<li><a href="#org335059f">3.12.4. Test</a></li>
|
||||
<li><a href="#org578c585">3.12.1. Get</a></li>
|
||||
<li><a href="#org204af9f">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org432e71a">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgaadc3c2">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-org2d04cb3" class="outline-2">
|
||||
<h2 id="org2d04cb3"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6a35a3d" class="outline-2">
|
||||
<h2 id="org6a35a3d"><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-org8252534" class="outline-2">
|
||||
<h2 id="org8252534"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org2050647" class="outline-2">
|
||||
<h2 id="org2050647"><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="org0c08aaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga52f6fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae29ea3" class="outline-3">
|
||||
<h3 id="orgae29ea3"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5b5418a" class="outline-3">
|
||||
<h3 id="org5b5418a"><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-org2df55b8" class="outline-3">
|
||||
<h3 id="org2df55b8"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf9be6b2" class="outline-3">
|
||||
<h3 id="orgf9be6b2"><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-orgff0b21c" class="outline-3">
|
||||
<h3 id="orgff0b21c"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge3c9820" class="outline-3">
|
||||
<h3 id="orge3c9820"><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-org813f25d" class="outline-3">
|
||||
<h3 id="org813f25d"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgedc2197" class="outline-3">
|
||||
<h3 id="orgedc2197"><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-org8debc85" class="outline-2">
|
||||
<h2 id="org8debc85"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-orgc483704" class="outline-2">
|
||||
<h2 id="orgc483704"><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-org8b17107" class="outline-3">
|
||||
<h3 id="org8b17107"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org8950a56" class="outline-3">
|
||||
<h3 id="org8950a56"><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-org31300ae" class="outline-4">
|
||||
<h4 id="org31300ae"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge97de48" class="outline-4">
|
||||
<h4 id="orge97de48"><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-org0a9f1ec" class="outline-4">
|
||||
<h4 id="org0a9f1ec"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcfa13db" class="outline-4">
|
||||
<h4 id="orgcfa13db"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgb061f33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1c7828" 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-orgb45de8c" class="outline-4">
|
||||
<h4 id="orgb45de8c"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7f821a1" class="outline-4">
|
||||
<h4 id="org7f821a1"><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-org8449fab" class="outline-3">
|
||||
<h3 id="org8449fab"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org608faec" class="outline-3">
|
||||
<h3 id="org608faec"><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-org57987fb" class="outline-4">
|
||||
<h4 id="org57987fb"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7da8642" class="outline-4">
|
||||
<h4 id="org7da8642"><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-org01168a5" class="outline-4">
|
||||
<h4 id="org01168a5"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdc49e21" class="outline-4">
|
||||
<h4 id="orgdc49e21"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgb777003" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org687a933" 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-org843d5c0" class="outline-4">
|
||||
<h4 id="org843d5c0"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org75610cd" class="outline-4">
|
||||
<h4 id="org75610cd"><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-org0169465" class="outline-3">
|
||||
<h3 id="org0169465"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org45b2439" class="outline-3">
|
||||
<h3 id="org45b2439"><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-orgc5de72a" class="outline-4">
|
||||
<h4 id="orgc5de72a"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd66397e" class="outline-4">
|
||||
<h4 id="orgd66397e"><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-org8a629ff" class="outline-4">
|
||||
<h4 id="org8a629ff"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org6713ec6" class="outline-4">
|
||||
<h4 id="org6713ec6"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orge308c21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35ea07f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1e4c9d5" class="outline-4">
|
||||
<h4 id="org1e4c9d5"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org772aacb" class="outline-4">
|
||||
<h4 id="org772aacb"><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-org8a04e7c" class="outline-3">
|
||||
<h3 id="org8a04e7c"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org4365138" class="outline-3">
|
||||
<h3 id="org4365138"><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-org883f875" class="outline-4">
|
||||
<h4 id="org883f875"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6bf8304" class="outline-4">
|
||||
<h4 id="org6bf8304"><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-orgd4bb703" class="outline-4">
|
||||
<h4 id="orgd4bb703"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org7397071" class="outline-4">
|
||||
<h4 id="org7397071"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org7673d66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga5973cb" 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-orgb62ed70" class="outline-4">
|
||||
<h4 id="orgb62ed70"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org2ae42d2" class="outline-4">
|
||||
<h4 id="org2ae42d2"><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-orgd9023f8" class="outline-3">
|
||||
<h3 id="orgd9023f8"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org547ee56" class="outline-3">
|
||||
<h3 id="org547ee56"><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-orge002b34" class="outline-4">
|
||||
<h4 id="orge002b34"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org0f46217" class="outline-4">
|
||||
<h4 id="org0f46217"><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-orge69dfbb" class="outline-4">
|
||||
<h4 id="orge69dfbb"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd84675b" class="outline-4">
|
||||
<h4 id="orgd84675b"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgf6295c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org779cc2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org07ef146" class="outline-4">
|
||||
<h4 id="org07ef146"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgaf10fc4" class="outline-4">
|
||||
<h4 id="orgaf10fc4"><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-orgf048dab" class="outline-3">
|
||||
<h3 id="orgf048dab"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org8e72384" class="outline-3">
|
||||
<h3 id="org8e72384"><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-orge29a691" class="outline-4">
|
||||
<h4 id="orge29a691"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4911f1" class="outline-4">
|
||||
<h4 id="orgc4911f1"><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-org3d4a59c" class="outline-4">
|
||||
<h4 id="org3d4a59c"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org52d77d2" class="outline-4">
|
||||
<h4 id="org52d77d2"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgee52def" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0937b92" 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-orgca83c59" class="outline-4">
|
||||
<h4 id="orgca83c59"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org0c8cbd7" class="outline-4">
|
||||
<h4 id="org0c8cbd7"><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-orgfbc0432" class="outline-3">
|
||||
<h3 id="orgfbc0432"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org9635b16" class="outline-3">
|
||||
<h3 id="org9635b16"><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-orgd50f753" class="outline-4">
|
||||
<h4 id="orgd50f753"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org84d212b" class="outline-4">
|
||||
<h4 id="org84d212b"><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-orgd001dca" class="outline-4">
|
||||
<h4 id="orgd001dca"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgecaa1ec" class="outline-4">
|
||||
<h4 id="orgecaa1ec"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgdb015f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee95f3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org581788c" class="outline-4">
|
||||
<h4 id="org581788c"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org03b3a07" class="outline-4">
|
||||
<h4 id="org03b3a07"><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-org9a91b37" class="outline-3">
|
||||
<h3 id="org9a91b37"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orge4fe104" class="outline-3">
|
||||
<h3 id="orge4fe104"><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-org7325538" class="outline-4">
|
||||
<h4 id="org7325538"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org0a62ebd" class="outline-4">
|
||||
<h4 id="org0a62ebd"><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-org191ce55" class="outline-4">
|
||||
<h4 id="org191ce55"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org519861a" class="outline-4">
|
||||
<h4 id="org519861a"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgd392e4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga0e7e3f" 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-org6e19304" class="outline-4">
|
||||
<h4 id="org6e19304"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org211254e" class="outline-4">
|
||||
<h4 id="org211254e"><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-orgedb210e" class="outline-3">
|
||||
<h3 id="orgedb210e"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org86d54f3" class="outline-3">
|
||||
<h3 id="org86d54f3"><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-orgac8b066" class="outline-4">
|
||||
<h4 id="orgac8b066"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org17348b2" class="outline-4">
|
||||
<h4 id="org17348b2"><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-org1485a1b" class="outline-4">
|
||||
<h4 id="org1485a1b"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd236516" class="outline-4">
|
||||
<h4 id="orgd236516"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org0c730bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06e5a7d" 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-orge3cfe78" class="outline-4">
|
||||
<h4 id="orge3cfe78"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgc256b89" class="outline-4">
|
||||
<h4 id="orgc256b89"><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-orgf70f6fe" class="outline-3">
|
||||
<h3 id="orgf70f6fe"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org269d06e" class="outline-3">
|
||||
<h3 id="org269d06e"><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-orga9e8ace" class="outline-4">
|
||||
<h4 id="orga9e8ace"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org3250880" class="outline-4">
|
||||
<h4 id="org3250880"><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-org3b2554e" class="outline-4">
|
||||
<h4 id="org3b2554e"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org29eacd5" class="outline-4">
|
||||
<h4 id="org29eacd5"><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="org5b69558" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfca608e" 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-orge913efc" class="outline-4">
|
||||
<h4 id="orge913efc"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org4faef78" class="outline-4">
|
||||
<h4 id="org4faef78"><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="org4b73c14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1cbd376" 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-org71307e6" class="outline-4">
|
||||
<h4 id="org71307e6"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org1d90d13" class="outline-4">
|
||||
<h4 id="org1d90d13"><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="org150c226" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52f69b2" 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-org338406c" class="outline-4">
|
||||
<h4 id="org338406c"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org7b22aa2" class="outline-4">
|
||||
<h4 id="org7b22aa2"><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="org0d379b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3253a2c" 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-orgf007651" class="outline-4">
|
||||
<h4 id="orgf007651"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org0405226" class="outline-4">
|
||||
<h4 id="org0405226"><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="orgacf31df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04f0dc1" 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-org84375c8" class="outline-4">
|
||||
<h4 id="org84375c8"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org735d55d" class="outline-4">
|
||||
<h4 id="org735d55d"><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-orga45334a" class="outline-3">
|
||||
<h3 id="orga45334a"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org6cb5398" class="outline-3">
|
||||
<h3 id="org6cb5398"><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-org7425705" class="outline-4">
|
||||
<h4 id="org7425705"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgc88e84e" class="outline-4">
|
||||
<h4 id="orgc88e84e"><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-org23587b1" class="outline-4">
|
||||
<h4 id="org23587b1"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orge5d654b" class="outline-4">
|
||||
<h4 id="orge5d654b"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orga2aeddb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org777d49d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b2c5f8" class="outline-4">
|
||||
<h4 id="org7b2c5f8"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgf861060" class="outline-4">
|
||||
<h4 id="orgf861060"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org7a040f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0ae710" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org477606b" class="outline-4">
|
||||
<h4 id="org477606b"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-orgc92cdb0" class="outline-4">
|
||||
<h4 id="orgc92cdb0"><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-org8bcb840" class="outline-3">
|
||||
<h3 id="org8bcb840"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org24fe3b6" class="outline-3">
|
||||
<h3 id="org24fe3b6"><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-org8d861c0" class="outline-4">
|
||||
<h4 id="org8d861c0"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org578c585" class="outline-4">
|
||||
<h4 id="org578c585"><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-org98d8d4a" class="outline-4">
|
||||
<h4 id="org98d8d4a"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org204af9f" class="outline-4">
|
||||
<h4 id="org204af9f"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orge4276a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5f3874" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9007097" class="outline-4">
|
||||
<h4 id="org9007097"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org432e71a" class="outline-4">
|
||||
<h4 id="org432e71a"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org22f7bc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ae4ba7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org335059f" class="outline-4">
|
||||
<h4 id="org335059f"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orgaadc3c2" class="outline-4">
|
||||
<h4 id="orgaadc3c2"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org98286f6">1. Context</a>
|
||||
<li><a href="#org4eb5fc7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org21b55db">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdf256ad">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c9bb7d">2. Computation</a>
|
||||
<li><a href="#org51c3690">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge4f9852">2.1. Kinetic energy</a>
|
||||
<li><a href="#org514f755">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1cb37c5">2.1.1. Get</a></li>
|
||||
<li><a href="#orga4e41b4">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgae9fbe4">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org15fb9cb">2.1.4. Test</a></li>
|
||||
<li><a href="#org96f0cad">2.1.1. Get</a></li>
|
||||
<li><a href="#org6115d64">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb7ca116">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org6c4b4d9">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3eccf40">2.2. Potential energy</a>
|
||||
<li><a href="#orgf0d6ac3">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7287dae">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd22b43e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org57a9705">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgfbe50a0">2.2.4. Test</a></li>
|
||||
<li><a href="#org8230e3f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd2dd3d3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd46f11c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org38e5397">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1aa4059">2.3. Local energy</a>
|
||||
<li><a href="#org20c9f4b">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org688ea3d">2.3.1. Get</a></li>
|
||||
<li><a href="#org97d924b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3d6e53a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgeebdd78">2.3.4. Test</a></li>
|
||||
<li><a href="#org330b296">2.3.1. Get</a></li>
|
||||
<li><a href="#org92a5f60">2.3.2. Provide</a></li>
|
||||
<li><a href="#org865c713">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org01e51b0">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org885204a">2.4. Drift vector</a>
|
||||
<li><a href="#orgc41458a">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcd8895">2.4.1. Get</a></li>
|
||||
<li><a href="#orgae1dd45">2.4.2. Provide</a></li>
|
||||
<li><a href="#org484da39">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb54899e">2.4.4. Test</a></li>
|
||||
<li><a href="#org835a831">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfff1dd6">2.4.2. Provide</a></li>
|
||||
<li><a href="#org74e8567">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge0b3240">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-org98286f6" class="outline-2">
|
||||
<h2 id="org98286f6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4eb5fc7" class="outline-2">
|
||||
<h2 id="org4eb5fc7"><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-org21b55db" class="outline-3">
|
||||
<h3 id="org21b55db"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdf256ad" class="outline-3">
|
||||
<h3 id="orgdf256ad"><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-org8c9bb7d" class="outline-2">
|
||||
<h2 id="org8c9bb7d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org51c3690" class="outline-2">
|
||||
<h2 id="org51c3690"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge4f9852" class="outline-3">
|
||||
<h3 id="orge4f9852"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org514f755" class="outline-3">
|
||||
<h3 id="org514f755"><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-org1cb37c5" class="outline-4">
|
||||
<h4 id="org1cb37c5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org96f0cad" class="outline-4">
|
||||
<h4 id="org96f0cad"><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-orga4e41b4" class="outline-4">
|
||||
<h4 id="orga4e41b4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org6115d64" class="outline-4">
|
||||
<h4 id="org6115d64"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae9fbe4" class="outline-4">
|
||||
<h4 id="orgae9fbe4"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgb7ca116" class="outline-4">
|
||||
<h4 id="orgb7ca116"><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="org754d531" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71c62da" 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-org15fb9cb" class="outline-4">
|
||||
<h4 id="org15fb9cb"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org6c4b4d9" class="outline-4">
|
||||
<h4 id="org6c4b4d9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3eccf40" class="outline-3">
|
||||
<h3 id="org3eccf40"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgf0d6ac3" class="outline-3">
|
||||
<h3 id="orgf0d6ac3"><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-org7287dae" class="outline-4">
|
||||
<h4 id="org7287dae"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8230e3f" class="outline-4">
|
||||
<h4 id="org8230e3f"><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-orgd22b43e" class="outline-4">
|
||||
<h4 id="orgd22b43e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd2dd3d3" class="outline-4">
|
||||
<h4 id="orgd2dd3d3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57a9705" class="outline-4">
|
||||
<h4 id="org57a9705"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd46f11c" class="outline-4">
|
||||
<h4 id="orgd46f11c"><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="org010e624" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb8d49d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbe50a0" class="outline-4">
|
||||
<h4 id="orgfbe50a0"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org38e5397" class="outline-4">
|
||||
<h4 id="org38e5397"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1aa4059" class="outline-3">
|
||||
<h3 id="org1aa4059"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org20c9f4b" class="outline-3">
|
||||
<h3 id="org20c9f4b"><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-org688ea3d" class="outline-4">
|
||||
<h4 id="org688ea3d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org330b296" class="outline-4">
|
||||
<h4 id="org330b296"><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-org97d924b" class="outline-4">
|
||||
<h4 id="org97d924b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org92a5f60" class="outline-4">
|
||||
<h4 id="org92a5f60"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d6e53a" class="outline-4">
|
||||
<h4 id="org3d6e53a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org865c713" class="outline-4">
|
||||
<h4 id="org865c713"><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="orgaa7b336" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00a3ead" 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-orgeebdd78" class="outline-4">
|
||||
<h4 id="orgeebdd78"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org01e51b0" class="outline-4">
|
||||
<h4 id="org01e51b0"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org885204a" class="outline-3">
|
||||
<h3 id="org885204a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgc41458a" class="outline-3">
|
||||
<h3 id="orgc41458a"><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-orgdcd8895" class="outline-4">
|
||||
<h4 id="orgdcd8895"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org835a831" class="outline-4">
|
||||
<h4 id="org835a831"><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-orgae1dd45" class="outline-4">
|
||||
<h4 id="orgae1dd45"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfff1dd6" class="outline-4">
|
||||
<h4 id="orgfff1dd6"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org484da39" class="outline-4">
|
||||
<h4 id="org484da39"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org74e8567" class="outline-4">
|
||||
<h4 id="org74e8567"><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="orgffe46ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c4eb3b" 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-orgb54899e" class="outline-4">
|
||||
<h4 id="orgb54899e"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge0b3240" class="outline-4">
|
||||
<h4 id="orge0b3240"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#orgcc60059">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2d28cd1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2802614">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org17ea6e1">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgec686ed">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7006720">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc60059" class="outline-2">
|
||||
<h2 id="orgcc60059"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org17ea6e1" class="outline-2">
|
||||
<h2 id="org17ea6e1"><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-org2d28cd1" class="outline-2">
|
||||
<h2 id="org2d28cd1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgec686ed" class="outline-2">
|
||||
<h2 id="orgec686ed"><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-org2802614" class="outline-2">
|
||||
<h2 id="org2802614"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7006720" class="outline-2">
|
||||
<h2 id="org7006720"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org60e2d07">1. Context</a>
|
||||
<li><a href="#orgabe6e6c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org36c7863">1.1. Data structure</a></li>
|
||||
<li><a href="#org1cdb710">1.2. Access functions</a></li>
|
||||
<li><a href="#org0e62c31">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga9bdaf2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb97e024">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfba0f7f">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61548bc">2. Computation</a>
|
||||
<li><a href="#org6036008">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org599eafc">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgde3a0fd">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4326e4d">2.1.1. Get</a></li>
|
||||
<li><a href="#orga8d8fcc">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf196070">2.1.3. Compute</a></li>
|
||||
<li><a href="#org73b83ab">2.1.4. Test</a></li>
|
||||
<li><a href="#orgcdc5af2">2.1.1. Get</a></li>
|
||||
<li><a href="#org04caef3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9648cc6">2.1.3. Compute</a></li>
|
||||
<li><a href="#org7a2d989">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-org60e2d07" class="outline-2">
|
||||
<h2 id="org60e2d07"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgabe6e6c" class="outline-2">
|
||||
<h2 id="orgabe6e6c"><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-org36c7863" class="outline-3">
|
||||
<h3 id="org36c7863"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga9bdaf2" class="outline-3">
|
||||
<h3 id="orga9bdaf2"><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-org1cdb710" class="outline-3">
|
||||
<h3 id="org1cdb710"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb97e024" class="outline-3">
|
||||
<h3 id="orgb97e024"><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-org0e62c31" class="outline-3">
|
||||
<h3 id="org0e62c31"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfba0f7f" class="outline-3">
|
||||
<h3 id="orgfba0f7f"><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-org61548bc" class="outline-2">
|
||||
<h2 id="org61548bc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6036008" class="outline-2">
|
||||
<h2 id="org6036008"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org599eafc" class="outline-3">
|
||||
<h3 id="org599eafc"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgde3a0fd" class="outline-3">
|
||||
<h3 id="orgde3a0fd"><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-org4326e4d" class="outline-4">
|
||||
<h4 id="org4326e4d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcdc5af2" class="outline-4">
|
||||
<h4 id="orgcdc5af2"><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-orga8d8fcc" class="outline-4">
|
||||
<h4 id="orga8d8fcc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org04caef3" class="outline-4">
|
||||
<h4 id="org04caef3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf196070" class="outline-4">
|
||||
<h4 id="orgf196070"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org9648cc6" class="outline-4">
|
||||
<h4 id="org9648cc6"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org049bdcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge66a45a" 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-org73b83ab" class="outline-4">
|
||||
<h4 id="org73b83ab"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7a2d989" class="outline-4">
|
||||
<h4 id="org7a2d989"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:10 -->
|
||||
<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="#org8da0a3c">1. Context</a>
|
||||
<li><a href="#org69f4c4b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8870fbb">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbb49b55">1.2. Access functions</a></li>
|
||||
<li><a href="#org956bd7d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org96ed897">1.4. Test</a></li>
|
||||
<li><a href="#org3d05fb2">1.1. Data structure</a></li>
|
||||
<li><a href="#org69b3d82">1.2. Access functions</a></li>
|
||||
<li><a href="#org2ae9c76">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5d251dc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5db36de">2. Computation</a>
|
||||
<li><a href="#orgb9962fa">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb1e628">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgf7dceab">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7faf9ac">2.1.1. Get</a></li>
|
||||
<li><a href="#org60d9a89">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf651fb3">2.1.3. Test</a></li>
|
||||
<li><a href="#orge907f45">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd59c395">2.1.2. Compute</a></li>
|
||||
<li><a href="#org63adeaa">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8658e98">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org070c1ad">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb76fd9a">2.2.1. Get</a></li>
|
||||
<li><a href="#org2208880">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga4c9580">2.2.3. Test</a></li>
|
||||
<li><a href="#org3bbbd11">2.2.1. Get</a></li>
|
||||
<li><a href="#org1eb883d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1fabbe4">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6762723">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc3c30bf">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8c95a85">2.3.1. Get</a></li>
|
||||
<li><a href="#org700d4a1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3701f76">2.3.3. Test</a></li>
|
||||
<li><a href="#org35a89e3">2.3.1. Get</a></li>
|
||||
<li><a href="#org0739ca1">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd3a639c">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-org8da0a3c" class="outline-2">
|
||||
<h2 id="org8da0a3c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org69f4c4b" class="outline-2">
|
||||
<h2 id="org69f4c4b"><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-org8870fbb" class="outline-3">
|
||||
<h3 id="org8870fbb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3d05fb2" class="outline-3">
|
||||
<h3 id="org3d05fb2"><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-orgbb49b55" class="outline-3">
|
||||
<h3 id="orgbb49b55"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org69b3d82" class="outline-3">
|
||||
<h3 id="org69b3d82"><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-org956bd7d" class="outline-3">
|
||||
<h3 id="org956bd7d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2ae9c76" class="outline-3">
|
||||
<h3 id="org2ae9c76"><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-org96ed897" class="outline-3">
|
||||
<h3 id="org96ed897"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5d251dc" class="outline-3">
|
||||
<h3 id="org5d251dc"><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-org5db36de" class="outline-2">
|
||||
<h2 id="org5db36de"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb9962fa" class="outline-2">
|
||||
<h2 id="orgb9962fa"><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-orgeb1e628" class="outline-3">
|
||||
<h3 id="orgeb1e628"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgf7dceab" class="outline-3">
|
||||
<h3 id="orgf7dceab"><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-org7faf9ac" class="outline-4">
|
||||
<h4 id="org7faf9ac"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge907f45" class="outline-4">
|
||||
<h4 id="orge907f45"><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-org60d9a89" class="outline-4">
|
||||
<h4 id="org60d9a89"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd59c395" class="outline-4">
|
||||
<h4 id="orgd59c395"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8aed6e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31330f5" 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-orgf651fb3" class="outline-4">
|
||||
<h4 id="orgf651fb3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org63adeaa" class="outline-4">
|
||||
<h4 id="org63adeaa"><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-org8658e98" class="outline-3">
|
||||
<h3 id="org8658e98"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org070c1ad" class="outline-3">
|
||||
<h3 id="org070c1ad"><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-orgb76fd9a" class="outline-4">
|
||||
<h4 id="orgb76fd9a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3bbbd11" class="outline-4">
|
||||
<h4 id="org3bbbd11"><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-org2208880" class="outline-4">
|
||||
<h4 id="org2208880"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1eb883d" class="outline-4">
|
||||
<h4 id="org1eb883d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6d20069" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1d0161" 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-orga4c9580" class="outline-4">
|
||||
<h4 id="orga4c9580"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1fabbe4" class="outline-4">
|
||||
<h4 id="org1fabbe4"><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-org6762723" class="outline-3">
|
||||
<h3 id="org6762723"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc3c30bf" class="outline-3">
|
||||
<h3 id="orgc3c30bf"><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-org8c95a85" class="outline-4">
|
||||
<h4 id="org8c95a85"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org35a89e3" class="outline-4">
|
||||
<h4 id="org35a89e3"><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-org700d4a1" class="outline-4">
|
||||
<h4 id="org700d4a1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org0739ca1" class="outline-4">
|
||||
<h4 id="org0739ca1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org94ee40b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6c5447" 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-org3701f76" class="outline-4">
|
||||
<h4 id="org3701f76"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd3a639c" class="outline-4">
|
||||
<h4 id="orgd3a639c"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:10</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org3dfeddc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5bf0207">2. Precision</a></li>
|
||||
<li><a href="#orga726639">3. Range</a></li>
|
||||
<li><a href="#org46c6b38">4. Helper functions</a></li>
|
||||
<li><a href="#orgd299485">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4ebd42b">2. Precision</a></li>
|
||||
<li><a href="#orge805d00">3. Range</a></li>
|
||||
<li><a href="#orgd097cb0">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dfeddc" class="outline-2">
|
||||
<h2 id="org3dfeddc"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgd299485" class="outline-2">
|
||||
<h2 id="orgd299485"><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="org380c9aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53e3581" 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-org5bf0207" class="outline-2">
|
||||
<h2 id="org5bf0207"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4ebd42b" class="outline-2">
|
||||
<h2 id="org4ebd42b"><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-orga726639" class="outline-2">
|
||||
<h2 id="orga726639"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orge805d00" class="outline-2">
|
||||
<h2 id="orge805d00"><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-org46c6b38" class="outline-2">
|
||||
<h2 id="org46c6b38"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgd097cb0" class="outline-2">
|
||||
<h2 id="orgd097cb0"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:10 -->
|
||||
<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="#orgf192a5f">1. Context</a>
|
||||
<li><a href="#org00821e1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf94594d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc110dcf">1.2. Access functions</a>
|
||||
<li><a href="#org8e4afca">1.1. Data structure</a></li>
|
||||
<li><a href="#org6e5ca21">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf28c53d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgb17a06b">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org3eef33d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org91e89c8">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbfe5f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4043c54">1.4. Test</a></li>
|
||||
<li><a href="#orgfbc2a72">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgaa3e160">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf192a5f" class="outline-2">
|
||||
<h2 id="orgf192a5f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org00821e1" class="outline-2">
|
||||
<h2 id="org00821e1"><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-orgf94594d" class="outline-3">
|
||||
<h3 id="orgf94594d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8e4afca" class="outline-3">
|
||||
<h3 id="org8e4afca"><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-orgc110dcf" class="outline-3">
|
||||
<h3 id="orgc110dcf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6e5ca21" class="outline-3">
|
||||
<h3 id="org6e5ca21"><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-orgf28c53d" class="outline-4">
|
||||
<h4 id="orgf28c53d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org3eef33d" class="outline-4">
|
||||
<h4 id="org3eef33d"><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-orgb17a06b" class="outline-4">
|
||||
<h4 id="orgb17a06b"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org91e89c8" class="outline-4">
|
||||
<h4 id="org91e89c8"><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-orgfbfe5f2" class="outline-3">
|
||||
<h3 id="orgfbfe5f2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfbc2a72" class="outline-3">
|
||||
<h3 id="orgfbc2a72"><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
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4043c54" class="outline-3">
|
||||
<h3 id="org4043c54"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgaa3e160" class="outline-3">
|
||||
<h3 id="orgaa3e160"><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>*/
|
||||
@ -676,7 +676,7 @@ 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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:10</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#orgb1acbd5">1. Headers</a></li>
|
||||
<li><a href="#org7894b3f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgaee958a">1. Headers</a></li>
|
||||
<li><a href="#org55bdcdd">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd79217c">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org25300cf">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfb3db0b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb9cbf53">2.1.2. C header</a></li>
|
||||
<li><a href="#org1c46cec">2.1.3. C source</a></li>
|
||||
<li><a href="#org98629b7">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge4cc893">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4c649bc">2.1.2. C header</a></li>
|
||||
<li><a href="#org04a71be">2.1.3. C source</a></li>
|
||||
<li><a href="#org1884837">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8004bf">3. Woodbury 2x2</a>
|
||||
<li><a href="#org4fba3f0">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org3e4473b">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgeca019f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1e59538">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf598d2f">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd3027d5">3.1.3. C source</a></li>
|
||||
<li><a href="#org08f2fae">3.1.4. Performance</a></li>
|
||||
<li><a href="#org90a0a07">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5fbbcea">3.1.2. C header</a></li>
|
||||
<li><a href="#orgeeac843">3.1.3. C source</a></li>
|
||||
<li><a href="#orgce520f8">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c77667">4. Woodbury 3x3</a>
|
||||
<li><a href="#org29261f7">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org3e9880e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgf266036">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga52dedc">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org0876222">4.1.2. C header</a></li>
|
||||
<li><a href="#org4d32ef4">4.1.3. C source</a></li>
|
||||
<li><a href="#org97cb3b6">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org1880007">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org5ba36b7">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf9a9252">4.1.3. C source</a></li>
|
||||
<li><a href="#org56b7f5b">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb58926c">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org6ce5c0d">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org0064770">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orge57766b">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd41b1e5">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orga8ad68a">5.1.2. C header</a></li>
|
||||
<li><a href="#org37e61cc">5.1.3. C source</a></li>
|
||||
<li><a href="#orgd31bd63">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org8dd291c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e5da0c">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfcca074">5.1.3. C source</a></li>
|
||||
<li><a href="#org4edc6a0">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc69b041">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org2ab42a4">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2d04a37">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org026826f">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3863cd0">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org923d0c3">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf4e8b45">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf485a61">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org13455a7">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org611a03a">6.1.2. C header</a></li>
|
||||
<li><a href="#orgb80f42b">6.1.3. C source</a></li>
|
||||
<li><a href="#orga911d0b">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb78bd14">7. Helper Functions</a>
|
||||
<li><a href="#orgec5570c">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org953f304">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org551b0b4">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2841b6a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org2d4136b">7.1.2. C header</a></li>
|
||||
<li><a href="#orgcd43f2e">7.1.3. C source</a></li>
|
||||
<li><a href="#org9e75996">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgc38cecc">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd41dbb7">7.1.2. C header</a></li>
|
||||
<li><a href="#org12ec4f4">7.1.3. C source</a></li>
|
||||
<li><a href="#org3c897bf">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f9c268">8. End of files</a></li>
|
||||
<li><a href="#org8d55ff7">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1acbd5" class="outline-2">
|
||||
<h2 id="orgb1acbd5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgaee958a" class="outline-2">
|
||||
<h2 id="orgaee958a"><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-org7894b3f" class="outline-2">
|
||||
<h2 id="org7894b3f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org55bdcdd" class="outline-2">
|
||||
<h2 id="org55bdcdd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd79217c" class="outline-3">
|
||||
<h3 id="orgd79217c"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org25300cf" class="outline-3">
|
||||
<h3 id="org25300cf"><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="org913fb57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgedd7cfe" 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-orgfb3db0b" class="outline-4">
|
||||
<h4 id="orgfb3db0b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge4cc893" class="outline-4">
|
||||
<h4 id="orge4cc893"><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-orgb9cbf53" class="outline-4">
|
||||
<h4 id="orgb9cbf53"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4c649bc" class="outline-4">
|
||||
<h4 id="org4c649bc"><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-org1c46cec" class="outline-4">
|
||||
<h4 id="org1c46cec"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org04a71be" class="outline-4">
|
||||
<h4 id="org04a71be"><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-org98629b7" class="outline-4">
|
||||
<h4 id="org98629b7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1884837" class="outline-4">
|
||||
<h4 id="org1884837"><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-orgc8004bf" class="outline-2">
|
||||
<h2 id="orgc8004bf"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org4fba3f0" class="outline-2">
|
||||
<h2 id="org4fba3f0"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3e4473b" class="outline-3">
|
||||
<h3 id="org3e4473b"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgeca019f" class="outline-3">
|
||||
<h3 id="orgeca019f"><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="org3eea79d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3de5aa4" 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-org1e59538" class="outline-4">
|
||||
<h4 id="org1e59538"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org90a0a07" class="outline-4">
|
||||
<h4 id="org90a0a07"><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-orgf598d2f" class="outline-4">
|
||||
<h4 id="orgf598d2f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5fbbcea" class="outline-4">
|
||||
<h4 id="org5fbbcea"><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-orgd3027d5" class="outline-4">
|
||||
<h4 id="orgd3027d5"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgeeac843" class="outline-4">
|
||||
<h4 id="orgeeac843"><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-org08f2fae" class="outline-4">
|
||||
<h4 id="org08f2fae"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgce520f8" class="outline-4">
|
||||
<h4 id="orgce520f8"><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-org3c77667" class="outline-2">
|
||||
<h2 id="org3c77667"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org29261f7" class="outline-2">
|
||||
<h2 id="org29261f7"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org3e9880e" class="outline-3">
|
||||
<h3 id="org3e9880e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgf266036" class="outline-3">
|
||||
<h3 id="orgf266036"><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="org79d812d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2afd127" 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-orga52dedc" class="outline-4">
|
||||
<h4 id="orga52dedc"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1880007" class="outline-4">
|
||||
<h4 id="org1880007"><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-org0876222" class="outline-4">
|
||||
<h4 id="org0876222"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5ba36b7" class="outline-4">
|
||||
<h4 id="org5ba36b7"><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-org4d32ef4" class="outline-4">
|
||||
<h4 id="org4d32ef4"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf9a9252" class="outline-4">
|
||||
<h4 id="orgf9a9252"><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-org97cb3b6" class="outline-4">
|
||||
<h4 id="org97cb3b6"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org56b7f5b" class="outline-4">
|
||||
<h4 id="org56b7f5b"><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-orgb58926c" class="outline-2">
|
||||
<h2 id="orgb58926c"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org6ce5c0d" class="outline-2">
|
||||
<h2 id="org6ce5c0d"><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-org0064770" class="outline-3">
|
||||
<h3 id="org0064770"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orge57766b" class="outline-3">
|
||||
<h3 id="orge57766b"><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="org6727c8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c354db" 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-orgd41b1e5" class="outline-4">
|
||||
<h4 id="orgd41b1e5"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8dd291c" class="outline-4">
|
||||
<h4 id="org8dd291c"><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-orga8ad68a" class="outline-4">
|
||||
<h4 id="orga8ad68a"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8e5da0c" class="outline-4">
|
||||
<h4 id="org8e5da0c"><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-org37e61cc" class="outline-4">
|
||||
<h4 id="org37e61cc"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfcca074" class="outline-4">
|
||||
<h4 id="orgfcca074"><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-orgd31bd63" class="outline-4">
|
||||
<h4 id="orgd31bd63"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4edc6a0" class="outline-4">
|
||||
<h4 id="org4edc6a0"><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-orgc69b041" class="outline-2">
|
||||
<h2 id="orgc69b041"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org2ab42a4" class="outline-2">
|
||||
<h2 id="org2ab42a4"><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-org2d04a37" class="outline-3">
|
||||
<h3 id="org2d04a37"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org026826f" class="outline-3">
|
||||
<h3 id="org026826f"><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="org501324e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org807931a" 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-org3863cd0" class="outline-4">
|
||||
<h4 id="org3863cd0"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org13455a7" class="outline-4">
|
||||
<h4 id="org13455a7"><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-org923d0c3" class="outline-4">
|
||||
<h4 id="org923d0c3"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org611a03a" class="outline-4">
|
||||
<h4 id="org611a03a"><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-orgf4e8b45" class="outline-4">
|
||||
<h4 id="orgf4e8b45"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb80f42b" class="outline-4">
|
||||
<h4 id="orgb80f42b"><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-orgf485a61" class="outline-4">
|
||||
<h4 id="orgf485a61"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga911d0b" class="outline-4">
|
||||
<h4 id="orga911d0b"><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-orgb78bd14" class="outline-2">
|
||||
<h2 id="orgb78bd14"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgec5570c" class="outline-2">
|
||||
<h2 id="orgec5570c"><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-org953f304" class="outline-3">
|
||||
<h3 id="org953f304"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org551b0b4" class="outline-3">
|
||||
<h3 id="org551b0b4"><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="org99df1bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b75be3" 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-org2841b6a" class="outline-4">
|
||||
<h4 id="org2841b6a"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc38cecc" class="outline-4">
|
||||
<h4 id="orgc38cecc"><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-org2d4136b" class="outline-4">
|
||||
<h4 id="org2d4136b"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd41dbb7" class="outline-4">
|
||||
<h4 id="orgd41dbb7"><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-orgcd43f2e" class="outline-4">
|
||||
<h4 id="orgcd43f2e"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org12ec4f4" class="outline-4">
|
||||
<h4 id="org12ec4f4"><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-org9e75996" class="outline-4">
|
||||
<h4 id="org9e75996"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3c897bf" class="outline-4">
|
||||
<h4 id="org3c897bf"><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-org6f9c268" class="outline-2">
|
||||
<h2 id="org6f9c268"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org8d55ff7" class="outline-2">
|
||||
<h2 id="org8d55ff7"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org01f8fcb">1. CHBrClF</a>
|
||||
<li><a href="#org399c594">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org07089bd">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org77c48d5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd3a1595">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org19b3688">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org2d9b850">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7c4e8a3">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orge9248e6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9773541">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2cf1562">2. N2</a>
|
||||
<li><a href="#org57edbe6">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgb107b2d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org278ea32">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgb24effc">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org49db31d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4a68b2a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org8d87ab0">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01f8fcb" class="outline-2">
|
||||
<h2 id="org01f8fcb"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org399c594" class="outline-2">
|
||||
<h2 id="org399c594"><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-org07089bd" class="outline-3">
|
||||
<h3 id="org07089bd"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org2d9b850" class="outline-3">
|
||||
<h3 id="org2d9b850"><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-org77c48d5" class="outline-3">
|
||||
<h3 id="org77c48d5"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7c4e8a3" class="outline-3">
|
||||
<h3 id="org7c4e8a3"><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-orgd3a1595" class="outline-3">
|
||||
<h3 id="orgd3a1595"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge9248e6" class="outline-3">
|
||||
<h3 id="orge9248e6"><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-org19b3688" class="outline-3">
|
||||
<h3 id="org19b3688"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9773541" class="outline-3">
|
||||
<h3 id="org9773541"><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-org2cf1562" class="outline-2">
|
||||
<h2 id="org2cf1562"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org57edbe6" class="outline-2">
|
||||
<h2 id="org57edbe6"><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-orgb107b2d" class="outline-3">
|
||||
<h3 id="orgb107b2d"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org49db31d" class="outline-3">
|
||||
<h3 id="org49db31d"><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-org278ea32" class="outline-3">
|
||||
<h3 id="org278ea32"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4a68b2a" class="outline-3">
|
||||
<h3 id="org4a68b2a"><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-orgb24effc" class="outline-3">
|
||||
<h3 id="orgb24effc"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org8d87ab0" class="outline-3">
|
||||
<h3 id="org8d87ab0"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#org0b7492f">1. Local functions</a>
|
||||
<li><a href="#orgb22f5ab">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga1b9b66">1.1. Open file</a></li>
|
||||
<li><a href="#org4b0d02e">1.2. Electron</a></li>
|
||||
<li><a href="#org3885157">1.3. Nucleus</a>
|
||||
<li><a href="#org2fe189c">1.1. Open file</a></li>
|
||||
<li><a href="#org1472d53">1.2. Electron</a></li>
|
||||
<li><a href="#org1cf157d">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orge841d10">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5f22e7d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgee50f10">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb3004cb">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgae9a108">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge4d798c">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga555f0f">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd6a4703">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf8817c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3c0e2d6">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb5342d7">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org977122f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf767f09">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb870d1b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgbaf5a9d">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org983fe8e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgaddcb52">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org398a985">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org72d90e5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org41080b2">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org576c1d2">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org720cbf3">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgebe7ce5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org1bed80a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf71bce7">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc4cd4ac">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7b01618">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org889504b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org93ababf">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org16cd2f7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org67620da">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgcc567cd">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgc83f80c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2fe3016">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org6ac835d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge750470">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b974f9">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org5262f09">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org54be111">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orga855ff2">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org952cf92">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org9d799d9">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53aee13">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org83dcc16">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b0312e">2. Read everything</a></li>
|
||||
<li><a href="#orgf34edee">3. Test</a>
|
||||
<li><a href="#org421d45d">2. Read everything</a></li>
|
||||
<li><a href="#org00fed07">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd6ca0bb">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga6f083b">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9f932fe">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org930a5a0">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgd96cfa1">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgffdb74b">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7f00366">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org2cc5303">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-org0b7492f" class="outline-2">
|
||||
<h2 id="org0b7492f"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgb22f5ab" class="outline-2">
|
||||
<h2 id="orgb22f5ab"><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-orga1b9b66" class="outline-3">
|
||||
<h3 id="orga1b9b66"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org2fe189c" class="outline-3">
|
||||
<h3 id="org2fe189c"><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-org4b0d02e" class="outline-3">
|
||||
<h3 id="org4b0d02e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org1472d53" class="outline-3">
|
||||
<h3 id="org1472d53"><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-org3885157" class="outline-3">
|
||||
<h3 id="org3885157"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org1cf157d" class="outline-3">
|
||||
<h3 id="org1cf157d"><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-orge841d10" class="outline-4">
|
||||
<h4 id="orge841d10"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb3004cb" class="outline-4">
|
||||
<h4 id="orgb3004cb"><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-org5f22e7d" class="outline-4">
|
||||
<h4 id="org5f22e7d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgae9a108" class="outline-4">
|
||||
<h4 id="orgae9a108"><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-orgee50f10" class="outline-4">
|
||||
<h4 id="orgee50f10"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orge4d798c" class="outline-4">
|
||||
<h4 id="orge4d798c"><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-orga555f0f" class="outline-3">
|
||||
<h3 id="orga555f0f"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd6a4703" class="outline-3">
|
||||
<h3 id="orgd6a4703"><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-orgbf8817c" class="outline-4">
|
||||
<h4 id="orgbf8817c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgebe7ce5" class="outline-4">
|
||||
<h4 id="orgebe7ce5"><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-org3c0e2d6" class="outline-4">
|
||||
<h4 id="org3c0e2d6"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org1bed80a" class="outline-4">
|
||||
<h4 id="org1bed80a"><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-orgb5342d7" class="outline-4">
|
||||
<h4 id="orgb5342d7"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgf71bce7" class="outline-4">
|
||||
<h4 id="orgf71bce7"><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-org977122f" class="outline-4">
|
||||
<h4 id="org977122f"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgc4cd4ac" class="outline-4">
|
||||
<h4 id="orgc4cd4ac"><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-orgf767f09" class="outline-4">
|
||||
<h4 id="orgf767f09"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org7b01618" class="outline-4">
|
||||
<h4 id="org7b01618"><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-orgb870d1b" class="outline-4">
|
||||
<h4 id="orgb870d1b"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org889504b" class="outline-4">
|
||||
<h4 id="org889504b"><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-orgbaf5a9d" class="outline-4">
|
||||
<h4 id="orgbaf5a9d"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org93ababf" class="outline-4">
|
||||
<h4 id="org93ababf"><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-org983fe8e" class="outline-4">
|
||||
<h4 id="org983fe8e"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org16cd2f7" class="outline-4">
|
||||
<h4 id="org16cd2f7"><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-orgaddcb52" class="outline-4">
|
||||
<h4 id="orgaddcb52"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org67620da" class="outline-4">
|
||||
<h4 id="org67620da"><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-org398a985" class="outline-4">
|
||||
<h4 id="org398a985"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgcc567cd" class="outline-4">
|
||||
<h4 id="orgcc567cd"><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-org72d90e5" class="outline-4">
|
||||
<h4 id="org72d90e5"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgc83f80c" class="outline-4">
|
||||
<h4 id="orgc83f80c"><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-org41080b2" class="outline-4">
|
||||
<h4 id="org41080b2"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org2fe3016" class="outline-4">
|
||||
<h4 id="org2fe3016"><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-org576c1d2" class="outline-4">
|
||||
<h4 id="org576c1d2"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org6ac835d" class="outline-4">
|
||||
<h4 id="org6ac835d"><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-org720cbf3" class="outline-4">
|
||||
<h4 id="org720cbf3"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orge750470" class="outline-4">
|
||||
<h4 id="orge750470"><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-org0b974f9" class="outline-3">
|
||||
<h3 id="org0b974f9"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org5262f09" class="outline-3">
|
||||
<h3 id="org5262f09"><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-org54be111" class="outline-4">
|
||||
<h4 id="org54be111"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org952cf92" class="outline-4">
|
||||
<h4 id="org952cf92"><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-orga855ff2" class="outline-4">
|
||||
<h4 id="orga855ff2"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org9d799d9" class="outline-4">
|
||||
<h4 id="org9d799d9"><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-org53aee13" class="outline-3">
|
||||
<h3 id="org53aee13"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org83dcc16" class="outline-3">
|
||||
<h3 id="org83dcc16"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8b0312e" class="outline-2">
|
||||
<h2 id="org8b0312e"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org421d45d" class="outline-2">
|
||||
<h2 id="org421d45d"><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>
|
||||
@ -1566,8 +1566,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf34edee" class="outline-2">
|
||||
<h2 id="orgf34edee"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org00fed07" class="outline-2">
|
||||
<h2 id="org00fed07"><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
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6ca0bb" class="outline-4">
|
||||
<h4 id="orgd6ca0bb"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgd96cfa1" class="outline-4">
|
||||
<h4 id="orgd96cfa1"><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>);
|
||||
@ -1620,8 +1620,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6f083b" class="outline-4">
|
||||
<h4 id="orga6f083b"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgffdb74b" class="outline-4">
|
||||
<h4 id="orgffdb74b"><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>);
|
||||
@ -1661,8 +1661,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f932fe" class="outline-4">
|
||||
<h4 id="org9f932fe"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org7f00366" class="outline-4">
|
||||
<h4 id="org7f00366"><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>);
|
||||
@ -1770,8 +1770,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org930a5a0" class="outline-4">
|
||||
<h4 id="org930a5a0"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org2cc5303" class="outline-4">
|
||||
<h4 id="org2cc5303"><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>);
|
||||
@ -1801,7 +1801,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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>
|
||||
<!-- 2022-02-17 Thu 14:51 -->
|
||||
<!-- 2022-02-17 Thu 15:09 -->
|
||||
<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="#orgde1354a">1. Verificarlo probes</a>
|
||||
<li><a href="#org76e5706">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org6b71831">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8c380d6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc742a10">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9ada468">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3c52203">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1789281">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org236a358">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org82c35af">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7285137">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf9dd6b3">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="#orgc9e2323">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org1526478">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde1354a" class="outline-2">
|
||||
<h2 id="orgde1354a"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org76e5706" class="outline-2">
|
||||
<h2 id="org76e5706"><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-org6b71831" class="outline-3">
|
||||
<h3 id="org6b71831"><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-org1789281" class="outline-3">
|
||||
<h3 id="org1789281"><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-org8c380d6" class="outline-3">
|
||||
<h3 id="org8c380d6"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org236a358" class="outline-3">
|
||||
<h3 id="org236a358"><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-orgc742a10" class="outline-3">
|
||||
<h3 id="orgc742a10"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org82c35af" class="outline-3">
|
||||
<h3 id="org82c35af"><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-org9ada468" class="outline-3">
|
||||
<h3 id="org9ada468"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org7285137" class="outline-3">
|
||||
<h3 id="org7285137"><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-org3c52203" class="outline-3">
|
||||
<h3 id="org3c52203"><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-orgf9dd6b3" class="outline-3">
|
||||
<h3 id="orgf9dd6b3"><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-orgc9e2323" class="outline-2">
|
||||
<h2 id="orgc9e2323"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org1526478" class="outline-2">
|
||||
<h2 id="org1526478"><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: 2022-02-17 Thu 14:51</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 15:09</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