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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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<!-- 2022-07-27 Wed 18:59 -->
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<!-- 2022-07-28 Thu 10:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-07-27 Wed 18:59</p>
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||||
<p class="date">Created: 2022-07-28 Thu 10:04</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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<!-- 2022-07-27 Wed 18:59 -->
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<!-- 2022-07-28 Thu 10:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org10977ee">1. Installing QMCkl</a>
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||||
<li><a href="#org4ac8966">1. Installing QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga5a0432">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orge7f7192">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgf390e7f">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org18fb940">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="#org5e3d6c9">2. Using QMCkl</a></li>
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||||
<li><a href="#org8ef5222">3. Developing in QMCkl</a>
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||||
<li><a href="#org7f6bcbe">2. Using QMCkl</a></li>
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||||
<li><a href="#org41b3443">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org3f28ad3">3.1. Literate programming</a></li>
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||||
<li><a href="#orge277f46">3.2. Source code editing</a></li>
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||||
<li><a href="#org62892d0">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orga51dbaf">3.4. Coding rules</a></li>
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||||
<li><a href="#orged743a7">3.5. Design of the library</a></li>
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||||
<li><a href="#org6d2388d">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgf20e0ea">3.7. Application programming interface</a></li>
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<li><a href="#orgcf330a8">3.8. Global state</a></li>
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||||
<li><a href="#org7cc9116">3.9. Headers</a></li>
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||||
<li><a href="#org8993a8e">3.10. Low-level functions</a></li>
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||||
<li><a href="#org897e957">3.11. High-level functions</a></li>
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||||
<li><a href="#orgbf42172">3.12. Numerical precision</a></li>
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||||
<li><a href="#org4b1ef48">3.13. Algorithms</a></li>
|
||||
<li><a href="#org5bdacfd">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgecd642d">3.2. Source code editing</a></li>
|
||||
<li><a href="#org584ecd7">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0dab7b6">3.4. Coding rules</a></li>
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||||
<li><a href="#orgdb75fe1">3.5. Design of the library</a></li>
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||||
<li><a href="#orgc163215">3.6. Naming conventions</a></li>
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||||
<li><a href="#org1302456">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org4b93f42">3.8. Global state</a></li>
|
||||
<li><a href="#org0ac08cb">3.9. Headers</a></li>
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||||
<li><a href="#orgf6bf1ed">3.10. Low-level functions</a></li>
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<li><a href="#orgf3b9729">3.11. High-level functions</a></li>
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||||
<li><a href="#org546d1fb">3.12. Numerical precision</a></li>
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<li><a href="#org1c43115">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-org10977ee" class="outline-2">
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||||
<h2 id="org10977ee"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org4ac8966" class="outline-2">
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||||
<h2 id="org4ac8966"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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||||
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||||
<div id="outline-container-orga5a0432" class="outline-3">
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||||
<h3 id="orga5a0432"><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-orgf390e7f" class="outline-3">
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<h3 id="orgf390e7f"><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-orge7f7192" class="outline-3">
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<h3 id="orge7f7192"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org18fb940" class="outline-3">
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<h3 id="org18fb940"><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-org5e3d6c9" class="outline-2">
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<h2 id="org5e3d6c9"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org7f6bcbe" class="outline-2">
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<h2 id="org7f6bcbe"><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-org8ef5222" class="outline-2">
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<h2 id="org8ef5222"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org41b3443" class="outline-2">
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<h2 id="org41b3443"><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-org3f28ad3" class="outline-3">
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<h3 id="org3f28ad3"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org5bdacfd" class="outline-3">
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<h3 id="org5bdacfd"><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-orge277f46" class="outline-3">
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<h3 id="orge277f46"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgecd642d" class="outline-3">
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<h3 id="orgecd642d"><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-org62892d0" class="outline-3">
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<h3 id="org62892d0"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org584ecd7" class="outline-3">
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<h3 id="org584ecd7"><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-orga51dbaf" class="outline-3">
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<h3 id="orga51dbaf"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org0dab7b6" class="outline-3">
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||||
<h3 id="org0dab7b6"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orged743a7" class="outline-3">
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||||
<h3 id="orged743a7"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgdb75fe1" class="outline-3">
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||||
<h3 id="orgdb75fe1"><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-org6d2388d" class="outline-3">
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||||
<h3 id="org6d2388d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgc163215" class="outline-3">
|
||||
<h3 id="orgc163215"><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-orgf20e0ea" class="outline-3">
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||||
<h3 id="orgf20e0ea"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org1302456" class="outline-3">
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||||
<h3 id="org1302456"><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-orgcf330a8" class="outline-3">
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<h3 id="orgcf330a8"><span class="section-number-3">3.8</span> Global state</h3>
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<div id="outline-container-org4b93f42" class="outline-3">
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<h3 id="org4b93f42"><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="org091df2f">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="org39bb718">=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-org7cc9116" class="outline-3">
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<h3 id="org7cc9116"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org0ac08cb" class="outline-3">
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<h3 id="org0ac08cb"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div class="outline-text-3" id="text-3-9">
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<p>
|
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A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
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</div>
|
||||
|
||||
<div id="outline-container-org8993a8e" class="outline-3">
|
||||
<h3 id="org8993a8e"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf6bf1ed" class="outline-3">
|
||||
<h3 id="orgf6bf1ed"><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="#org091df2f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org39bb718"><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-org897e957" class="outline-3">
|
||||
<h3 id="org897e957"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf3b9729" class="outline-3">
|
||||
<h3 id="orgf3b9729"><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-orgbf42172" class="outline-3">
|
||||
<h3 id="orgbf42172"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org546d1fb" class="outline-3">
|
||||
<h3 id="org546d1fb"><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="#org091df2f"><code>context</code></a> variable.
|
||||
specified in the <a href="#org39bb718"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b1ef48" class="outline-3">
|
||||
<h3 id="org4b1ef48"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org1c43115" class="outline-3">
|
||||
<h3 id="org1c43115"><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: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdc7dc3b">1. Introduction</a></li>
|
||||
<li><a href="#org22e1e5d">2. Context</a>
|
||||
<li><a href="#orgbffc9eb">1. Introduction</a></li>
|
||||
<li><a href="#orgf96d160">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe01419">2.1. Constant data</a>
|
||||
<li><a href="#org914a8a6">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf5095f">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org83ce546">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6e68cfc">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgadbdfcd">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orge098fe6">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5e4c85f">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9464f4f">2.1.2. Access functions</a>
|
||||
<li><a href="#org82c5eff">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5b2179a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgb647134">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf14dabc">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org69b3bf4">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9cff697">2.2. Computed data</a>
|
||||
<li><a href="#org307cf08">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org316c982">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd23c4c5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0f2ec93">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org1f3fb28">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgbf98ea9">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org1d06037">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd24036e">3. Radial part</a>
|
||||
<li><a href="#org1f1b92f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3812f6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf121f40">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgfb53e80">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org9b433f3">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org62352c1">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org55998e6">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f25ac9">4. Polynomial part</a>
|
||||
<li><a href="#orgd12a91f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga5d2fba">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb39c485">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgc094fdf">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org31170e3">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6ea43b">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6f03202">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb543bf">5.1. Values only</a>
|
||||
<li><a href="#orgcc178d4">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3eb95f">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org49ebc0c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgc50cb18">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org74cf192">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb34f974">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org099a97f">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a337af">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org317545d">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2dc9c2c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org78dfa07">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5894e39">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org1289985">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2ba41ff">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org145604a">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc7dc3b" class="outline-2">
|
||||
<h2 id="orgdc7dc3b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgbffc9eb" class="outline-2">
|
||||
<h2 id="orgbffc9eb"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22e1e5d" class="outline-2">
|
||||
<h2 id="org22e1e5d"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf96d160" class="outline-2">
|
||||
<h2 id="orgf96d160"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbe01419" class="outline-3">
|
||||
<h3 id="orgbe01419"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org914a8a6" class="outline-3">
|
||||
<h3 id="org914a8a6"><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="orgb857dff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb33c91d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org6babc22"><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="org743689f"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org84224a5"><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="orgb52a030"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf5095f" class="outline-4">
|
||||
<h4 id="orgaf5095f"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org83ce546" class="outline-4">
|
||||
<h4 id="org83ce546"><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="#org22e1e5d">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf96d160">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e68cfc" class="outline-5">
|
||||
<h5 id="org6e68cfc"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orge098fe6" class="outline-5">
|
||||
<h5 id="orge098fe6"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadbdfcd" class="outline-5">
|
||||
<h5 id="orgadbdfcd"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org5e4c85f" class="outline-5">
|
||||
<h5 id="org5e4c85f"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9464f4f" class="outline-4">
|
||||
<h4 id="org9464f4f"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org82c5eff" class="outline-4">
|
||||
<h4 id="org82c5eff"><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="#org22e1e5d">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf96d160">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b2179a" class="outline-5">
|
||||
<h5 id="org5b2179a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf14dabc" class="outline-5">
|
||||
<h5 id="orgf14dabc"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb647134" class="outline-5">
|
||||
<h5 id="orgb647134"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org69b3bf4" class="outline-5">
|
||||
<h5 id="org69b3bf4"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cff697" class="outline-3">
|
||||
<h3 id="org9cff697"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org307cf08" class="outline-3">
|
||||
<h3 id="org307cf08"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org316c982" class="outline-4">
|
||||
<h4 id="org316c982"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org1f3fb28" class="outline-4">
|
||||
<h4 id="org1f3fb28"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd23c4c5" class="outline-4">
|
||||
<h4 id="orgd23c4c5"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgbf98ea9" class="outline-4">
|
||||
<h4 id="orgbf98ea9"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f2ec93" class="outline-4">
|
||||
<h4 id="org0f2ec93"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org1d06037" class="outline-4">
|
||||
<h4 id="org1d06037"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf121f40">3.2</a>.
|
||||
See section <a href="#org62352c1">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgf121f40">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgfb53e80">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org55998e6">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgfb53e80">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="#orge6ea43b">5</a>.
|
||||
See section <a href="#org6f03202">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orge6ea43b">5</a>.
|
||||
the current coordinates. See section <a href="#org6f03202">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd24036e" class="outline-2">
|
||||
<h2 id="orgd24036e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org1f1b92f" class="outline-2">
|
||||
<h2 id="org1f1b92f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf3812f6" class="outline-3">
|
||||
<h3 id="orgf3812f6"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org9b433f3" class="outline-3">
|
||||
<h3 id="org9b433f3"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf121f40" class="outline-3">
|
||||
<h3 id="orgf121f40"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org62352c1" class="outline-3">
|
||||
<h3 id="org62352c1"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org41dbfa3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02be886" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb53e80" class="outline-3">
|
||||
<h3 id="orgfb53e80"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org55998e6" class="outline-3">
|
||||
<h3 id="org55998e6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org6d0e995" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc282200" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f25ac9" class="outline-2">
|
||||
<h2 id="org6f25ac9"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgd12a91f" class="outline-2">
|
||||
<h2 id="orgd12a91f"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5d2fba" class="outline-3">
|
||||
<h3 id="orga5d2fba"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgc094fdf" class="outline-3">
|
||||
<h3 id="orgc094fdf"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgd644b0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa594d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb39c485" class="outline-3">
|
||||
<h3 id="orgb39c485"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org31170e3" class="outline-3">
|
||||
<h3 id="org31170e3"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgde6d9fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82f9977" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6ea43b" class="outline-2">
|
||||
<h2 id="orge6ea43b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6f03202" class="outline-2">
|
||||
<h2 id="org6f03202"><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-orgeb543bf" class="outline-3">
|
||||
<h3 id="orgeb543bf"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgcc178d4" class="outline-3">
|
||||
<h3 id="orgcc178d4"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf3eb95f" class="outline-4">
|
||||
<h4 id="orgf3eb95f"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org74cf192" class="outline-4">
|
||||
<h4 id="org74cf192"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org7601b83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org179868f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49ebc0c" class="outline-4">
|
||||
<h4 id="org49ebc0c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb34f974" class="outline-4">
|
||||
<h4 id="orgb34f974"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org4c7f7eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd63ad51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc50cb18" class="outline-4">
|
||||
<h4 id="orgc50cb18"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org099a97f" class="outline-4">
|
||||
<h4 id="org099a97f"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a337af" class="outline-3">
|
||||
<h3 id="org5a337af"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org317545d" class="outline-3">
|
||||
<h3 id="org317545d"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org2dc9c2c" class="outline-4">
|
||||
<h4 id="org2dc9c2c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org1289985" class="outline-4">
|
||||
<h4 id="org1289985"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orge2d5a8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc65f52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78dfa07" class="outline-4">
|
||||
<h4 id="org78dfa07"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2ba41ff" class="outline-4">
|
||||
<h4 id="org2ba41ff"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orga596152" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea204ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5894e39" class="outline-4">
|
||||
<h4 id="org5894e39"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org145604a" class="outline-4">
|
||||
<h4 id="org145604a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd69c8f1">-</a></li>
|
||||
<li><a href="#orgc229b5d">1. Data types</a>
|
||||
<li><a href="#orgd8a040e">-</a></li>
|
||||
<li><a href="#orgd5eb52b">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb85c77">1.1. Vector</a></li>
|
||||
<li><a href="#org1d5d4c1">1.2. Matrix</a></li>
|
||||
<li><a href="#org211f6ac">1.3. Tensor</a></li>
|
||||
<li><a href="#org80b127d">1.4. Reshaping</a>
|
||||
<li><a href="#org2b06c17">1.1. Vector</a></li>
|
||||
<li><a href="#org49ae1e2">1.2. Matrix</a></li>
|
||||
<li><a href="#org85cf5af">1.3. Tensor</a></li>
|
||||
<li><a href="#org30c8f49">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org279195c">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org22695f6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6eaf918">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2ca86ba">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgfab538e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc9f8fae">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org40e4097">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org442b8d0">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org65ec2aa">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd3fce48">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf78a02c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9dcb692">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a01cd4">1.5. Access macros</a></li>
|
||||
<li><a href="#org58b7379">1.6. Set all elements</a>
|
||||
<li><a href="#orga2608b8">1.5. Access macros</a></li>
|
||||
<li><a href="#org2427c35">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orga1cca0d">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgbfea2cb">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org728bf85">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org27741c9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0b87894">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8d42233">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29b2767">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgb28999a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73fb70a">2. Matrix operations</a>
|
||||
<li><a href="#orge52f16d">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org9c85856">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7b7b377">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgfa60fe5">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb6bfb10">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org21476d2">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org8bbb2c1">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3424706">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org11ac03a">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd69c8f1" class="outline-2">
|
||||
<h2 id="orgd69c8f1">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd69c8f1">
|
||||
<div id="outline-container-orgd8a040e" class="outline-2">
|
||||
<h2 id="orgd8a040e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd8a040e">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc229b5d" class="outline-2">
|
||||
<h2 id="orgc229b5d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgd5eb52b" class="outline-2">
|
||||
<h2 id="orgd5eb52b"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcb85c77" class="outline-3">
|
||||
<h3 id="orgcb85c77"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2b06c17" class="outline-3">
|
||||
<h3 id="org2b06c17"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d5d4c1" class="outline-3">
|
||||
<h3 id="org1d5d4c1"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org49ae1e2" class="outline-3">
|
||||
<h3 id="org49ae1e2"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org211f6ac" class="outline-3">
|
||||
<h3 id="org211f6ac"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org85cf5af" class="outline-3">
|
||||
<h3 id="org85cf5af"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -576,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80b127d" class="outline-3">
|
||||
<h3 id="org80b127d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org30c8f49" class="outline-3">
|
||||
<h3 id="org30c8f49"><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-org279195c" class="outline-4">
|
||||
<h4 id="org279195c"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org40e4097" class="outline-4">
|
||||
<h4 id="org40e4097"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22695f6" class="outline-4">
|
||||
<h4 id="org22695f6"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org442b8d0" class="outline-4">
|
||||
<h4 id="org442b8d0"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eaf918" class="outline-4">
|
||||
<h4 id="org6eaf918"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org65ec2aa" class="outline-4">
|
||||
<h4 id="org65ec2aa"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ca86ba" class="outline-4">
|
||||
<h4 id="org2ca86ba"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgd3fce48" class="outline-4">
|
||||
<h4 id="orgd3fce48"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfab538e" class="outline-4">
|
||||
<h4 id="orgfab538e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgf78a02c" class="outline-4">
|
||||
<h4 id="orgf78a02c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9f8fae" class="outline-4">
|
||||
<h4 id="orgc9f8fae"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org9dcb692" class="outline-4">
|
||||
<h4 id="org9dcb692"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a01cd4" class="outline-3">
|
||||
<h3 id="org8a01cd4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orga2608b8" class="outline-3">
|
||||
<h3 id="orga2608b8"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -708,12 +708,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58b7379" class="outline-3">
|
||||
<h3 id="org58b7379"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org2427c35" class="outline-3">
|
||||
<h3 id="org2427c35"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orga1cca0d" class="outline-4">
|
||||
<h4 id="orga1cca0d"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org27741c9" class="outline-4">
|
||||
<h4 id="org27741c9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -723,8 +723,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfea2cb" class="outline-4">
|
||||
<h4 id="orgbfea2cb"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org0b87894" class="outline-4">
|
||||
<h4 id="org0b87894"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -734,8 +734,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org728bf85" class="outline-4">
|
||||
<h4 id="org728bf85"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org8d42233" class="outline-4">
|
||||
<h4 id="org8d42233"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -746,8 +746,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29b2767" class="outline-3">
|
||||
<h3 id="org29b2767"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgb28999a" class="outline-3">
|
||||
<h3 id="orgb28999a"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73fb70a" class="outline-2">
|
||||
<h2 id="org73fb70a"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge52f16d" class="outline-2">
|
||||
<h2 id="orge52f16d"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9c85856" class="outline-3">
|
||||
<h3 id="org9c85856"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org21476d2" class="outline-3">
|
||||
<h3 id="org21476d2"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orged9d733" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5518b7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b7b377" class="outline-3">
|
||||
<h3 id="org7b7b377"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org8bbb2c1" class="outline-3">
|
||||
<h3 id="org8bbb2c1"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org10f259d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e47750" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa60fe5" class="outline-3">
|
||||
<h3 id="orgfa60fe5"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org3424706" class="outline-3">
|
||||
<h3 id="org3424706"><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
|
||||
@ -1132,7 +1132,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgf3d7c06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org915bdc7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6bfb10" class="outline-3">
|
||||
<h3 id="orgb6bfb10"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org11ac03a" class="outline-3">
|
||||
<h3 id="org11ac03a"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#org7e54f4e">1. Context handling</a>
|
||||
<li><a href="#orgdf427c7">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgca60dde">1.1. Data structure</a></li>
|
||||
<li><a href="#org3600bbe">1.2. Creation</a></li>
|
||||
<li><a href="#org40bc123">1.3. Locking</a></li>
|
||||
<li><a href="#org4c79794">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge41fb59">1.5. Destroy</a></li>
|
||||
<li><a href="#org16317ff">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbdfbae7">1.2. Creation</a></li>
|
||||
<li><a href="#orgb50bbd6">1.3. Locking</a></li>
|
||||
<li><a href="#org1a93860">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgda0094f">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e54f4e" class="outline-2">
|
||||
<h2 id="org7e54f4e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgdf427c7" class="outline-2">
|
||||
<h2 id="orgdf427c7"><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="org251b983"><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="orgd466e63"><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-orgca60dde" class="outline-3">
|
||||
<h3 id="orgca60dde"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org16317ff" class="outline-3">
|
||||
<h3 id="org16317ff"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org3600bbe"><code>qmckl_context_create</code></a> <a href="#orge41fb59"><code>qmckl_context_destroy</code></a> and <a href="#org4c79794"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgbdfbae7"><code>qmckl_context_create</code></a> <a href="#orgda0094f"><code>qmckl_context_destroy</code></a> and <a href="#org1a93860"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3600bbe" class="outline-3">
|
||||
<h3 id="org3600bbe"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgbdfbae7" class="outline-3">
|
||||
<h3 id="orgbdfbae7"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org40bc123" class="outline-3">
|
||||
<h3 id="org40bc123"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgb50bbd6" class="outline-3">
|
||||
<h3 id="orgb50bbd6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4c79794" class="outline-3">
|
||||
<h3 id="org4c79794"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org1a93860" class="outline-3">
|
||||
<h3 id="org1a93860"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge41fb59" class="outline-3">
|
||||
<h3 id="orge41fb59"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgda0094f" class="outline-3">
|
||||
<h3 id="orgda0094f"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#org2227ea7">1. Context</a>
|
||||
<li><a href="#org90a5358">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org566e434">1.1. Data structure</a></li>
|
||||
<li><a href="#org0efe9f2">1.2. Access functions</a></li>
|
||||
<li><a href="#org3c3cbf8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd3517b9">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1a197d4">1.5. Test</a></li>
|
||||
<li><a href="#org2e03ed0">1.1. Data structure</a></li>
|
||||
<li><a href="#org3a4277e">1.2. Access functions</a></li>
|
||||
<li><a href="#org6d06aeb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org89b183e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgfb4907e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88d3c60">2. Computation</a>
|
||||
<li><a href="#org5e53eeb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3539a97">2.1. Determinant matrix</a>
|
||||
<li><a href="#org478a591">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org543a8b4">2.1.1. Get</a></li>
|
||||
<li><a href="#org375b33d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6410805">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org565764d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgf502e92">2.1.5. Test</a></li>
|
||||
<li><a href="#orgf781847">2.1.1. Get</a></li>
|
||||
<li><a href="#orge2cb384">2.1.2. Provide</a></li>
|
||||
<li><a href="#org106f8d5">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org305cc55">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgc7814f7">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2a8808">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org56bc0c7">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9b9614">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac8039c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org66f9064">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org73f04f5">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org8bf35ef">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc2242e7">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6891800">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org1ba13bd">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-org2227ea7" class="outline-2">
|
||||
<h2 id="org2227ea7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org90a5358" class="outline-2">
|
||||
<h2 id="org90a5358"><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-org566e434" class="outline-3">
|
||||
<h3 id="org566e434"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2e03ed0" class="outline-3">
|
||||
<h3 id="org2e03ed0"><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-org0efe9f2" class="outline-3">
|
||||
<h3 id="org0efe9f2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3a4277e" class="outline-3">
|
||||
<h3 id="org3a4277e"><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-org3c3cbf8" class="outline-3">
|
||||
<h3 id="org3c3cbf8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6d06aeb" class="outline-3">
|
||||
<h3 id="org6d06aeb"><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-orgd3517b9" class="outline-3">
|
||||
<h3 id="orgd3517b9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org89b183e" class="outline-3">
|
||||
<h3 id="org89b183e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1a197d4" class="outline-3">
|
||||
<h3 id="org1a197d4"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgfb4907e" class="outline-3">
|
||||
<h3 id="orgfb4907e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org88d3c60" class="outline-2">
|
||||
<h2 id="org88d3c60"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5e53eeb" class="outline-2">
|
||||
<h2 id="org5e53eeb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3539a97" class="outline-3">
|
||||
<h3 id="org3539a97"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org478a591" class="outline-3">
|
||||
<h3 id="org478a591"><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-org543a8b4" class="outline-4">
|
||||
<h4 id="org543a8b4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf781847" class="outline-4">
|
||||
<h4 id="orgf781847"><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-org375b33d" class="outline-4">
|
||||
<h4 id="org375b33d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge2cb384" class="outline-4">
|
||||
<h4 id="orge2cb384"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6410805" class="outline-4">
|
||||
<h4 id="org6410805"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org106f8d5" class="outline-4">
|
||||
<h4 id="org106f8d5"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org10cac72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga41eb36" 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-org565764d" class="outline-4">
|
||||
<h4 id="org565764d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org305cc55" class="outline-4">
|
||||
<h4 id="org305cc55"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org348ae28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7cd2a1" 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-orgf502e92" class="outline-4">
|
||||
<h4 id="orgf502e92"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgc7814f7" class="outline-4">
|
||||
<h4 id="orgc7814f7"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2a8808" class="outline-3">
|
||||
<h3 id="orgd2a8808"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org56bc0c7" class="outline-3">
|
||||
<h3 id="org56bc0c7"><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-orgc9b9614" class="outline-4">
|
||||
<h4 id="orgc9b9614"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8bf35ef" class="outline-4">
|
||||
<h4 id="org8bf35ef"><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-orgac8039c" class="outline-4">
|
||||
<h4 id="orgac8039c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc2242e7" class="outline-4">
|
||||
<h4 id="orgc2242e7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66f9064" class="outline-4">
|
||||
<h4 id="org66f9064"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6891800" class="outline-4">
|
||||
<h4 id="org6891800"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org748d516" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org663a6d8" 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-org73f04f5" class="outline-4">
|
||||
<h4 id="org73f04f5"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org1ba13bd" class="outline-4">
|
||||
<h4 id="org1ba13bd"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org4f533ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01f7df7" 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: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#orge3189a1">1. Squared distance</a>
|
||||
<li><a href="#orgab8bf41">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8eb262f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org3d60141">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8b86651">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgc151ef0">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2764e8f">2. Distance</a>
|
||||
<li><a href="#org8c504f0">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org23266aa">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org4963cdf">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga7bcd9e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2a7012c">2.1.2. C header</a></li>
|
||||
<li><a href="#orga5a1200">2.1.3. Source</a></li>
|
||||
<li><a href="#orgeb4b50f">2.1.4. Performance</a></li>
|
||||
<li><a href="#org3e268a1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org546ab95">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb839ca0">2.1.3. Source</a></li>
|
||||
<li><a href="#org9cf1d92">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5f9d83">3. Rescaled Distance</a>
|
||||
<li><a href="#orga5989c0">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcb1c1d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org36eb181">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org58f1068">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec60b63">3.1.2. C header</a></li>
|
||||
<li><a href="#org65b39e0">3.1.3. Source</a></li>
|
||||
<li><a href="#org5ca95a8">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6824ef4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3c3231e">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb9c1125">3.1.3. Source</a></li>
|
||||
<li><a href="#org106cd3a">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1557b7f">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org7d688ee">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2f5e25b">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orga5d305f">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3189a1" class="outline-2">
|
||||
<h2 id="orge3189a1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgab8bf41" class="outline-2">
|
||||
<h2 id="orgab8bf41"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8eb262f" class="outline-3">
|
||||
<h3 id="org8eb262f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org3d60141" class="outline-3">
|
||||
<h3 id="org3d60141"><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="org9b12277" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc784e40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b86651" class="outline-4">
|
||||
<h4 id="org8b86651"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgc151ef0" class="outline-4">
|
||||
<h4 id="orgc151ef0"><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-org2764e8f" class="outline-2">
|
||||
<h2 id="org2764e8f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org8c504f0" class="outline-2">
|
||||
<h2 id="org8c504f0"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org23266aa" class="outline-3">
|
||||
<h3 id="org23266aa"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org4963cdf" class="outline-3">
|
||||
<h3 id="org4963cdf"><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="orgc3b1b69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c99cf8" 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-orga7bcd9e" class="outline-4">
|
||||
<h4 id="orga7bcd9e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3e268a1" class="outline-4">
|
||||
<h4 id="org3e268a1"><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-org2a7012c" class="outline-4">
|
||||
<h4 id="org2a7012c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org546ab95" class="outline-4">
|
||||
<h4 id="org546ab95"><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-orga5a1200" class="outline-4">
|
||||
<h4 id="orga5a1200"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb839ca0" class="outline-4">
|
||||
<h4 id="orgb839ca0"><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-orgeb4b50f" class="outline-4">
|
||||
<h4 id="orgeb4b50f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9cf1d92" class="outline-4">
|
||||
<h4 id="org9cf1d92"><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-orgc5f9d83" class="outline-2">
|
||||
<h2 id="orgc5f9d83"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orga5989c0" class="outline-2">
|
||||
<h2 id="orga5989c0"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdcb1c1d" class="outline-3">
|
||||
<h3 id="orgdcb1c1d"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org36eb181" class="outline-3">
|
||||
<h3 id="org36eb181"><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="org8242b2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99a3e68" 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-org58f1068" class="outline-4">
|
||||
<h4 id="org58f1068"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6824ef4" class="outline-4">
|
||||
<h4 id="org6824ef4"><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-orgec60b63" class="outline-4">
|
||||
<h4 id="orgec60b63"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3c3231e" class="outline-4">
|
||||
<h4 id="org3c3231e"><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-org65b39e0" class="outline-4">
|
||||
<h4 id="org65b39e0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb9c1125" class="outline-4">
|
||||
<h4 id="orgb9c1125"><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-org5ca95a8" class="outline-4">
|
||||
<h4 id="org5ca95a8"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org106cd3a" class="outline-4">
|
||||
<h4 id="org106cd3a"><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-org1557b7f" class="outline-2">
|
||||
<h2 id="org1557b7f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org7d688ee" class="outline-2">
|
||||
<h2 id="org7d688ee"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2f5e25b" class="outline-3">
|
||||
<h3 id="org2f5e25b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orga5d305f" class="outline-3">
|
||||
<h3 id="orga5d305f"><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="org589a769" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2731f23" 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: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#org97e68b6">1. Context</a>
|
||||
<li><a href="#orgac894e0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org998b016">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc1f64a3">1.2. Access functions</a>
|
||||
<li><a href="#org150578d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgca9a74c">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbf3665">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org86942bc">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbe665a7">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orge0e8715">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0e5610d">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org2914fbc">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org2b6a5af">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org0567747">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc901597">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4652b38">1.4. Test</a></li>
|
||||
<li><a href="#org62273fc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org72d1016">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d3ac55">2. Computation</a>
|
||||
<li><a href="#org39496a7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9358bd0">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgadf49cf">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf296baa">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb247ad7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb6eb52e">2.1.3. Test</a></li>
|
||||
<li><a href="#org8add2b4">2.1.1. Get</a></li>
|
||||
<li><a href="#org41b1afe">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4fa7a38">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28bde4d">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orga177470">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7fbee4">2.2.1. Get</a></li>
|
||||
<li><a href="#org209fb4d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge125b36">2.2.3. Test</a></li>
|
||||
<li><a href="#orgea46f33">2.2.1. Get</a></li>
|
||||
<li><a href="#org57b3b67">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf1a95b1">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org527c1d9">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#org663b8f5">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org56a45c9">2.3.1. Get</a></li>
|
||||
<li><a href="#org3335c8f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5f5d06a">2.3.3. Test</a></li>
|
||||
<li><a href="#org4161b70">2.3.1. Get</a></li>
|
||||
<li><a href="#org663681f">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgbc6a6fc">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c75948">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org2bc7240">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org3cd962b">2.4.1. Get</a></li>
|
||||
<li><a href="#org675a151">2.4.2. Compute</a></li>
|
||||
<li><a href="#org63d64cb">2.4.3. Test</a></li>
|
||||
<li><a href="#org34bf1f3">2.4.1. Get</a></li>
|
||||
<li><a href="#org1378758">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2bc048b">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c49e4e">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgf16d586">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org551b665">2.5.1. Get</a></li>
|
||||
<li><a href="#org38a0f96">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc5598f3">2.5.3. Test</a></li>
|
||||
<li><a href="#org639599e">2.5.1. Get</a></li>
|
||||
<li><a href="#org68ceb65">2.5.2. Compute</a></li>
|
||||
<li><a href="#org75d2461">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5d25c2">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org178ea91">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3178871">2.6.1. Get</a></li>
|
||||
<li><a href="#org7ef583d">2.6.2. Compute</a></li>
|
||||
<li><a href="#org3389bf1">2.6.3. Test</a></li>
|
||||
<li><a href="#org32d6eb9">2.6.1. Get</a></li>
|
||||
<li><a href="#org38a06a6">2.6.2. Compute</a></li>
|
||||
<li><a href="#org79d048d">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79c4ea4">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org3df5d6a">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org55e502b">2.7.1. Get</a></li>
|
||||
<li><a href="#orgf5be2e8">2.7.2. Compute</a></li>
|
||||
<li><a href="#org7fe3e49">2.7.3. Test</a></li>
|
||||
<li><a href="#orged4c443">2.7.1. Get</a></li>
|
||||
<li><a href="#orgb43bc16">2.7.2. Compute</a></li>
|
||||
<li><a href="#org4301009">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb7b892">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org9960bfe">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org831972c">2.8.1. Get</a></li>
|
||||
<li><a href="#orga352006">2.8.2. Compute</a></li>
|
||||
<li><a href="#orga60cb01">2.8.3. Test</a></li>
|
||||
<li><a href="#org3d8ffae">2.8.1. Get</a></li>
|
||||
<li><a href="#org25a9b1a">2.8.2. Compute</a></li>
|
||||
<li><a href="#org08c57eb">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org029c5ad">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgfbb589a">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97e68b6" class="outline-2">
|
||||
<h2 id="org97e68b6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgac894e0" class="outline-2">
|
||||
<h2 id="orgac894e0"><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-org998b016" class="outline-3">
|
||||
<h3 id="org998b016"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org150578d" class="outline-3">
|
||||
<h3 id="org150578d"><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-orgc1f64a3" class="outline-3">
|
||||
<h3 id="orgc1f64a3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgca9a74c" class="outline-3">
|
||||
<h3 id="orgca9a74c"><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-orgcbf3665" class="outline-4">
|
||||
<h4 id="orgcbf3665"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org0e5610d" class="outline-4">
|
||||
<h4 id="org0e5610d"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86942bc" class="outline-4">
|
||||
<h4 id="org86942bc"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org2914fbc" class="outline-4">
|
||||
<h4 id="org2914fbc"><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-orgbe665a7" class="outline-4">
|
||||
<h4 id="orgbe665a7"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org2b6a5af" class="outline-4">
|
||||
<h4 id="org2b6a5af"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0e8715" class="outline-4">
|
||||
<h4 id="orge0e8715"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0567747" class="outline-4">
|
||||
<h4 id="org0567747"><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-orgc901597" class="outline-3">
|
||||
<h3 id="orgc901597"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org62273fc" class="outline-3">
|
||||
<h3 id="org62273fc"><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-org4652b38" class="outline-3">
|
||||
<h3 id="org4652b38"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org72d1016" class="outline-3">
|
||||
<h3 id="org72d1016"><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-org3d3ac55" class="outline-2">
|
||||
<h2 id="org3d3ac55"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org39496a7" class="outline-2">
|
||||
<h2 id="org39496a7"><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-org9358bd0" class="outline-3">
|
||||
<h3 id="org9358bd0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgadf49cf" class="outline-3">
|
||||
<h3 id="orgadf49cf"><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-orgf296baa" class="outline-4">
|
||||
<h4 id="orgf296baa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8add2b4" class="outline-4">
|
||||
<h4 id="org8add2b4"><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-orgb247ad7" class="outline-4">
|
||||
<h4 id="orgb247ad7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org41b1afe" class="outline-4">
|
||||
<h4 id="org41b1afe"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org366617d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd807006" 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-orgb6eb52e" class="outline-4">
|
||||
<h4 id="orgb6eb52e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4fa7a38" class="outline-4">
|
||||
<h4 id="org4fa7a38"><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-org28bde4d" class="outline-3">
|
||||
<h3 id="org28bde4d"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orga177470" class="outline-3">
|
||||
<h3 id="orga177470"><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-orgf7fbee4" class="outline-4">
|
||||
<h4 id="orgf7fbee4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgea46f33" class="outline-4">
|
||||
<h4 id="orgea46f33"><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-org209fb4d" class="outline-4">
|
||||
<h4 id="org209fb4d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org57b3b67" class="outline-4">
|
||||
<h4 id="org57b3b67"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org2d98af4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc29f3f4" 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-orge125b36" class="outline-4">
|
||||
<h4 id="orge125b36"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf1a95b1" class="outline-4">
|
||||
<h4 id="orgf1a95b1"><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-org527c1d9" class="outline-3">
|
||||
<h3 id="org527c1d9"><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-org663b8f5" class="outline-3">
|
||||
<h3 id="org663b8f5"><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-org56a45c9" class="outline-4">
|
||||
<h4 id="org56a45c9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4161b70" class="outline-4">
|
||||
<h4 id="org4161b70"><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-org3335c8f" class="outline-4">
|
||||
<h4 id="org3335c8f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org663681f" class="outline-4">
|
||||
<h4 id="org663681f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org6761fe9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc60d3b7" 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-org5f5d06a" class="outline-4">
|
||||
<h4 id="org5f5d06a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgbc6a6fc" class="outline-4">
|
||||
<h4 id="orgbc6a6fc"><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-org4c75948" class="outline-3">
|
||||
<h3 id="org4c75948"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org2bc7240" class="outline-3">
|
||||
<h3 id="org2bc7240"><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-org3cd962b" class="outline-4">
|
||||
<h4 id="org3cd962b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org34bf1f3" class="outline-4">
|
||||
<h4 id="org34bf1f3"><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-org675a151" class="outline-4">
|
||||
<h4 id="org675a151"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org1378758" class="outline-4">
|
||||
<h4 id="org1378758"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgfac0a72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a5e75b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63d64cb" class="outline-4">
|
||||
<h4 id="org63d64cb"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org2bc048b" class="outline-4">
|
||||
<h4 id="org2bc048b"><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-org4c49e4e" class="outline-3">
|
||||
<h3 id="org4c49e4e"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgf16d586" class="outline-3">
|
||||
<h3 id="orgf16d586"><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-org551b665" class="outline-4">
|
||||
<h4 id="org551b665"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org639599e" class="outline-4">
|
||||
<h4 id="org639599e"><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-org38a0f96" class="outline-4">
|
||||
<h4 id="org38a0f96"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org68ceb65" class="outline-4">
|
||||
<h4 id="org68ceb65"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8053b68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2ba8d95" 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-orgc5598f3" class="outline-4">
|
||||
<h4 id="orgc5598f3"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org75d2461" class="outline-4">
|
||||
<h4 id="org75d2461"><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-orgd5d25c2" class="outline-3">
|
||||
<h3 id="orgd5d25c2"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org178ea91" class="outline-3">
|
||||
<h3 id="org178ea91"><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-org3178871" class="outline-4">
|
||||
<h4 id="org3178871"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org32d6eb9" class="outline-4">
|
||||
<h4 id="org32d6eb9"><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-org7ef583d" class="outline-4">
|
||||
<h4 id="org7ef583d"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org38a06a6" class="outline-4">
|
||||
<h4 id="org38a06a6"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org35c92e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga932988" 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-org3389bf1" class="outline-4">
|
||||
<h4 id="org3389bf1"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org79d048d" class="outline-4">
|
||||
<h4 id="org79d048d"><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">
|
||||
@ -2082,8 +2082,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79c4ea4" class="outline-3">
|
||||
<h3 id="org79c4ea4"><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-org3df5d6a" class="outline-3">
|
||||
<h3 id="org3df5d6a"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2095,8 +2095,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55e502b" class="outline-4">
|
||||
<h4 id="org55e502b"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orged4c443" class="outline-4">
|
||||
<h4 id="orged4c443"><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>);
|
||||
@ -2105,10 +2105,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5be2e8" class="outline-4">
|
||||
<h4 id="orgf5be2e8"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb43bc16" class="outline-4">
|
||||
<h4 id="orgb43bc16"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orge57b3d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4abc411" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2249,8 +2249,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fe3e49" class="outline-4">
|
||||
<h4 id="org7fe3e49"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org4301009" class="outline-4">
|
||||
<h4 id="org4301009"><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">
|
||||
@ -2293,8 +2293,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb7b892" class="outline-3">
|
||||
<h3 id="orgbb7b892"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org9960bfe" class="outline-3">
|
||||
<h3 id="org9960bfe"><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
|
||||
@ -2312,8 +2312,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org831972c" class="outline-4">
|
||||
<h4 id="org831972c"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org3d8ffae" class="outline-4">
|
||||
<h4 id="org3d8ffae"><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>);
|
||||
@ -2322,10 +2322,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga352006" class="outline-4">
|
||||
<h4 id="orga352006"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org25a9b1a" class="outline-4">
|
||||
<h4 id="org25a9b1a"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org04f39a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf94f8a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2459,8 +2459,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga60cb01" class="outline-4">
|
||||
<h4 id="orga60cb01"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org08c57eb" class="outline-4">
|
||||
<h4 id="org08c57eb"><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];
|
||||
@ -2473,14 +2473,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org029c5ad" class="outline-3">
|
||||
<h3 id="org029c5ad"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgfbb589a" class="outline-3">
|
||||
<h3 id="orgfbb589a"><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: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgddac06a">-</a></li>
|
||||
<li><a href="#org13c6f47">1. Decoding errors</a></li>
|
||||
<li><a href="#org4165ad4">2. Data structure in context</a></li>
|
||||
<li><a href="#orgce9c99d">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org33dfe8c">4. Get the error</a></li>
|
||||
<li><a href="#org213ca79">5. Failing</a></li>
|
||||
<li><a href="#orgee3d553">-</a></li>
|
||||
<li><a href="#org2a76c6a">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb34cdd4">2. Data structure in context</a></li>
|
||||
<li><a href="#org0925290">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6b2335e">4. Get the error</a></li>
|
||||
<li><a href="#org9804da4">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddac06a" class="outline-2">
|
||||
<h2 id="orgddac06a">-</h2>
|
||||
<div class="outline-text-2" id="text-orgddac06a">
|
||||
<div id="outline-container-orgee3d553" class="outline-2">
|
||||
<h2 id="orgee3d553">-</h2>
|
||||
<div class="outline-text-2" id="text-orgee3d553">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org4fa9ac5"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org7355865"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org40818c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39515e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -559,8 +559,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13c6f47" class="outline-2">
|
||||
<h2 id="org13c6f47"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2a76c6a" class="outline-2">
|
||||
<h2 id="org2a76c6a"><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
|
||||
@ -578,8 +578,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4165ad4" class="outline-2">
|
||||
<h2 id="org4165ad4"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb34cdd4" class="outline-2">
|
||||
<h2 id="orgb34cdd4"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -602,8 +602,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce9c99d" class="outline-2">
|
||||
<h2 id="orgce9c99d"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org0925290" class="outline-2">
|
||||
<h2 id="org0925290"><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>.
|
||||
@ -622,8 +622,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org33dfe8c" class="outline-2">
|
||||
<h2 id="org33dfe8c"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org6b2335e" class="outline-2">
|
||||
<h2 id="org6b2335e"><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
|
||||
@ -642,8 +642,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org213ca79" class="outline-2">
|
||||
<h2 id="org213ca79"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9804da4" class="outline-2">
|
||||
<h2 id="org9804da4"><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
|
||||
@ -682,7 +682,7 @@ 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: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4ef65e2">1. Python</a>
|
||||
<li><a href="#orgeaab590">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orga0bce47">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgc9218da">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8a34d0">2. Fortran</a>
|
||||
<li><a href="#org6f436aa">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbb24d3">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3121a81">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org2210051">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2a65bca">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ef65e2" class="outline-2">
|
||||
<h2 id="org4ef65e2"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgeaab590" class="outline-2">
|
||||
<h2 id="orgeaab590"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga0bce47" class="outline-3">
|
||||
<h3 id="orga0bce47"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgc9218da" class="outline-3">
|
||||
<h3 id="orgc9218da"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8a34d0" class="outline-2">
|
||||
<h2 id="orgb8a34d0"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org6f436aa" class="outline-2">
|
||||
<h2 id="org6f436aa"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfbb24d3" class="outline-3">
|
||||
<h3 id="orgfbb24d3"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org2210051" class="outline-3">
|
||||
<h3 id="org2210051"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org0a35e61"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgf929cd6"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3121a81" class="outline-3">
|
||||
<h3 id="org3121a81"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org2a65bca" class="outline-3">
|
||||
<h3 id="org2a65bca"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#org373ca91">1. Introduction</a></li>
|
||||
<li><a href="#org7bc7772">2. Context</a>
|
||||
<li><a href="#orgf2408a0">1. Introduction</a></li>
|
||||
<li><a href="#org9c4dc54">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1a1a703">2.1. Data structure</a></li>
|
||||
<li><a href="#orga9ae6ba">2.2. Access functions</a></li>
|
||||
<li><a href="#org74030fd">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org60dbee8">2.4. Test</a></li>
|
||||
<li><a href="#org9dd9ffd">2.1. Data structure</a></li>
|
||||
<li><a href="#orgd4bac51">2.2. Access functions</a></li>
|
||||
<li><a href="#orgc6d600a">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org86f442f">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org582e527">3. Computation</a>
|
||||
<li><a href="#org54ad4a7">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb86967d">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgfd6ea7d">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org87f1244">3.1.1. Get</a></li>
|
||||
<li><a href="#org9b1d425">3.1.2. Compute</a></li>
|
||||
<li><a href="#org562424b">3.1.3. Test</a></li>
|
||||
<li><a href="#orgee98321">3.1.1. Get</a></li>
|
||||
<li><a href="#org10c0de1">3.1.2. Compute</a></li>
|
||||
<li><a href="#org73c25d0">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfafab14">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org6902728">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org392d1a0">3.2.1. Get</a></li>
|
||||
<li><a href="#orgdffa770">3.2.2. Compute</a></li>
|
||||
<li><a href="#org45ab83a">3.2.3. Test</a></li>
|
||||
<li><a href="#orgc535af7">3.2.1. Get</a></li>
|
||||
<li><a href="#orgf33dba1">3.2.2. Compute</a></li>
|
||||
<li><a href="#org0a94337">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4af911">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgb7d52d8">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org587d337">3.3.1. Get</a></li>
|
||||
<li><a href="#orga1443c0">3.3.2. Compute</a></li>
|
||||
<li><a href="#org0357a1d">3.3.3. Test</a></li>
|
||||
<li><a href="#orge512f64">3.3.1. Get</a></li>
|
||||
<li><a href="#org741e611">3.3.2. Compute</a></li>
|
||||
<li><a href="#org5de8ec5">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org917c336">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgd86cd4a">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org12a9a75">3.4.1. Get</a></li>
|
||||
<li><a href="#org0446b7b">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgf5dbf64">3.4.3. Test</a></li>
|
||||
<li><a href="#org412946e">3.4.1. Get</a></li>
|
||||
<li><a href="#orgfb89b86">3.4.2. Compute</a></li>
|
||||
<li><a href="#org1f25990">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9fe83a">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org78a0c39">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9026097">3.5.1. Get</a></li>
|
||||
<li><a href="#org41941c0">3.5.2. Compute</a></li>
|
||||
<li><a href="#org1d79b2d">3.5.3. Test</a></li>
|
||||
<li><a href="#org4c49328">3.5.1. Get</a></li>
|
||||
<li><a href="#orgd4e18c0">3.5.2. Compute</a></li>
|
||||
<li><a href="#org3320012">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgceef23d">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgba7e064">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org334e998">3.6.1. Get</a></li>
|
||||
<li><a href="#orga00b41a">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgf4c5125">3.6.3. Test</a></li>
|
||||
<li><a href="#org1c7357a">3.6.1. Get</a></li>
|
||||
<li><a href="#org71d5d20">3.6.2. Compute</a></li>
|
||||
<li><a href="#org9787e5e">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6312b12">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org6a64ea8">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org8fe3702">3.7.1. Get</a></li>
|
||||
<li><a href="#org3e21181">3.7.2. Compute</a></li>
|
||||
<li><a href="#org5005600">3.7.3. Test</a></li>
|
||||
<li><a href="#orgd655e39">3.7.1. Get</a></li>
|
||||
<li><a href="#orga43fe99">3.7.2. Compute</a></li>
|
||||
<li><a href="#org3b5718e">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22aed9b">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org8885217">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org1bfa393">3.8.1. Get</a></li>
|
||||
<li><a href="#org5c60ae4">3.8.2. Compute</a></li>
|
||||
<li><a href="#org2e141b6">3.8.3. Test</a></li>
|
||||
<li><a href="#orgdd50a15">3.8.1. Get</a></li>
|
||||
<li><a href="#org0cab186">3.8.2. Compute</a></li>
|
||||
<li><a href="#org4080344">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42c8263">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org9bce494">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org544d10b">3.9.1. Get</a></li>
|
||||
<li><a href="#orgab6fef3">3.9.2. Compute</a></li>
|
||||
<li><a href="#org66c7fda">3.9.3. Test</a></li>
|
||||
<li><a href="#orge8bbb78">3.9.1. Get</a></li>
|
||||
<li><a href="#org2d3f240">3.9.2. Compute</a></li>
|
||||
<li><a href="#org4df5c8c">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1147934">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgf95f3ea">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgac154e6">3.10.1. Get</a></li>
|
||||
<li><a href="#orga6987f7">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orga893351">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orge09a06c">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org21abe78">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org3d8e9a8">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org3223354">3.10.7. Test</a></li>
|
||||
<li><a href="#orgd5455e6">3.10.1. Get</a></li>
|
||||
<li><a href="#org913940f">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgb99d441">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgf325ac8">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgf3f6189">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgc02a9c1">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org3e7d87e">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4273a13">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org5c0a41b">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5995e85">3.11.1. Get</a></li>
|
||||
<li><a href="#org8bb73be">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgca029a1">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8e0a301">3.11.4. Test</a></li>
|
||||
<li><a href="#org1718542">3.11.1. Get</a></li>
|
||||
<li><a href="#orgddcaf8e">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org2bb5c01">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8d2df7e">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1154ff8">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org4dbc6db">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org4282f18">3.12.1. Get</a></li>
|
||||
<li><a href="#orgb6a9be6">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org243ce09">3.12.3. Compute</a></li>
|
||||
<li><a href="#org4f514a4">3.12.4. Test</a></li>
|
||||
<li><a href="#org730e338">3.12.1. Get</a></li>
|
||||
<li><a href="#org8a0655b">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org27f1516">3.12.3. Compute</a></li>
|
||||
<li><a href="#orge069ad1">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-org373ca91" class="outline-2">
|
||||
<h2 id="org373ca91"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgf2408a0" class="outline-2">
|
||||
<h2 id="orgf2408a0"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -522,14 +522,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bc7772" class="outline-2">
|
||||
<h2 id="org7bc7772"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org9c4dc54" class="outline-2">
|
||||
<h2 id="org9c4dc54"><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="orgbc2c97c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga61e5ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a1a703" class="outline-3">
|
||||
<h3 id="org1a1a703"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9dd9ffd" class="outline-3">
|
||||
<h3 id="org9dd9ffd"><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>{
|
||||
@ -925,8 +925,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9ae6ba" class="outline-3">
|
||||
<h3 id="orga9ae6ba"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd4bac51" class="outline-3">
|
||||
<h3 id="orgd4bac51"><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
|
||||
@ -946,8 +946,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74030fd" class="outline-3">
|
||||
<h3 id="org74030fd"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc6d600a" class="outline-3">
|
||||
<h3 id="orgc6d600a"><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
|
||||
@ -972,8 +972,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60dbee8" class="outline-3">
|
||||
<h3 id="org60dbee8"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org86f442f" class="outline-3">
|
||||
<h3 id="org86f442f"><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>*/
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org582e527" class="outline-2">
|
||||
<h2 id="org582e527"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org54ad4a7" class="outline-2">
|
||||
<h2 id="org54ad4a7"><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
|
||||
@ -1163,8 +1163,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb86967d" class="outline-3">
|
||||
<h3 id="orgb86967d"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgfd6ea7d" class="outline-3">
|
||||
<h3 id="orgfd6ea7d"><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
|
||||
@ -1179,8 +1179,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87f1244" class="outline-4">
|
||||
<h4 id="org87f1244"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgee98321" class="outline-4">
|
||||
<h4 id="orgee98321"><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>
|
||||
@ -1192,10 +1192,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b1d425" class="outline-4">
|
||||
<h4 id="org9b1d425"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org10c0de1" class="outline-4">
|
||||
<h4 id="org10c0de1"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org4a91a81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91db779" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1331,8 +1331,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org562424b" class="outline-4">
|
||||
<h4 id="org562424b"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org73c25d0" class="outline-4">
|
||||
<h4 id="org73c25d0"><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>));
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfafab14" class="outline-3">
|
||||
<h3 id="orgfafab14"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org6902728" class="outline-3">
|
||||
<h3 id="org6902728"><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>
|
||||
@ -1399,8 +1399,8 @@ 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-org392d1a0" class="outline-4">
|
||||
<h4 id="org392d1a0"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc535af7" class="outline-4">
|
||||
<h4 id="orgc535af7"><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>
|
||||
@ -1412,10 +1412,10 @@ 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-orgdffa770" class="outline-4">
|
||||
<h4 id="orgdffa770"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf33dba1" class="outline-4">
|
||||
<h4 id="orgf33dba1"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgb1aa0d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6348d29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45ab83a" class="outline-4">
|
||||
<h4 id="org45ab83a"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0a94337" class="outline-4">
|
||||
<h4 id="org0a94337"><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>*/
|
||||
@ -1661,8 +1661,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4af911" class="outline-3">
|
||||
<h3 id="orge4af911"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgb7d52d8" class="outline-3">
|
||||
<h3 id="orgb7d52d8"><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
|
||||
@ -1677,8 +1677,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org587d337" class="outline-4">
|
||||
<h4 id="org587d337"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge512f64" class="outline-4">
|
||||
<h4 id="orge512f64"><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>
|
||||
@ -1690,10 +1690,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1443c0" class="outline-4">
|
||||
<h4 id="orga1443c0"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org741e611" class="outline-4">
|
||||
<h4 id="org741e611"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org6301459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c3eab9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org0357a1d" class="outline-4">
|
||||
<h4 id="org0357a1d"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5de8ec5" class="outline-4">
|
||||
<h4 id="org5de8ec5"><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>*/
|
||||
@ -2077,8 +2077,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org917c336" class="outline-3">
|
||||
<h3 id="org917c336"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgd86cd4a" class="outline-3">
|
||||
<h3 id="orgd86cd4a"><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>
|
||||
@ -2093,8 +2093,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org12a9a75" class="outline-4">
|
||||
<h4 id="org12a9a75"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org412946e" class="outline-4">
|
||||
<h4 id="org412946e"><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>
|
||||
@ -2106,10 +2106,10 @@ 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-org0446b7b" class="outline-4">
|
||||
<h4 id="org0446b7b"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfb89b86" class="outline-4">
|
||||
<h4 id="orgfb89b86"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org630ba91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c61426" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2362,8 +2362,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5dbf64" class="outline-4">
|
||||
<h4 id="orgf5dbf64"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org1f25990" class="outline-4">
|
||||
<h4 id="org1f25990"><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>*/
|
||||
@ -2381,8 +2381,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9fe83a" class="outline-3">
|
||||
<h3 id="orgb9fe83a"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org78a0c39" class="outline-3">
|
||||
<h3 id="org78a0c39"><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
|
||||
@ -2395,8 +2395,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9026097" class="outline-4">
|
||||
<h4 id="org9026097"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org4c49328" class="outline-4">
|
||||
<h4 id="org4c49328"><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>
|
||||
@ -2408,10 +2408,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41941c0" class="outline-4">
|
||||
<h4 id="org41941c0"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd4e18c0" class="outline-4">
|
||||
<h4 id="orgd4e18c0"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org250a34b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org149b928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d79b2d" class="outline-4">
|
||||
<h4 id="org1d79b2d"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org3320012" class="outline-4">
|
||||
<h4 id="org3320012"><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>*/
|
||||
@ -2639,8 +2639,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceef23d" class="outline-3">
|
||||
<h3 id="orgceef23d"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgba7e064" class="outline-3">
|
||||
<h3 id="orgba7e064"><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
|
||||
@ -2658,8 +2658,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org334e998" class="outline-4">
|
||||
<h4 id="org334e998"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org1c7357a" class="outline-4">
|
||||
<h4 id="org1c7357a"><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>
|
||||
@ -2671,10 +2671,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga00b41a" class="outline-4">
|
||||
<h4 id="orga00b41a"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org71d5d20" class="outline-4">
|
||||
<h4 id="org71d5d20"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org2c22007" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfcad0e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3003,8 +3003,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf4c5125" class="outline-4">
|
||||
<h4 id="orgf4c5125"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org9787e5e" class="outline-4">
|
||||
<h4 id="org9787e5e"><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>));
|
||||
@ -3026,8 +3026,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6312b12" class="outline-3">
|
||||
<h3 id="org6312b12"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org6a64ea8" class="outline-3">
|
||||
<h3 id="org6a64ea8"><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
|
||||
@ -3042,8 +3042,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8fe3702" class="outline-4">
|
||||
<h4 id="org8fe3702"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgd655e39" class="outline-4">
|
||||
<h4 id="orgd655e39"><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>
|
||||
@ -3055,10 +3055,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e21181" class="outline-4">
|
||||
<h4 id="org3e21181"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orga43fe99" class="outline-4">
|
||||
<h4 id="orga43fe99"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgfe8be96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc590224" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5005600" class="outline-4">
|
||||
<h4 id="org5005600"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org3b5718e" class="outline-4">
|
||||
<h4 id="org3b5718e"><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>
|
||||
@ -3259,8 +3259,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22aed9b" class="outline-3">
|
||||
<h3 id="org22aed9b"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org8885217" class="outline-3">
|
||||
<h3 id="org8885217"><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
|
||||
@ -3278,8 +3278,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bfa393" class="outline-4">
|
||||
<h4 id="org1bfa393"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgdd50a15" class="outline-4">
|
||||
<h4 id="orgdd50a15"><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>
|
||||
@ -3291,10 +3291,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c60ae4" class="outline-4">
|
||||
<h4 id="org5c60ae4"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org0cab186" class="outline-4">
|
||||
<h4 id="org0cab186"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org3920b0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2848589" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3511,8 +3511,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e141b6" class="outline-4">
|
||||
<h4 id="org2e141b6"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org4080344" class="outline-4">
|
||||
<h4 id="org4080344"><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>));
|
||||
@ -3534,8 +3534,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42c8263" class="outline-3">
|
||||
<h3 id="org42c8263"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org9bce494" class="outline-3">
|
||||
<h3 id="org9bce494"><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
|
||||
@ -3544,8 +3544,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org544d10b" class="outline-4">
|
||||
<h4 id="org544d10b"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orge8bbb78" class="outline-4">
|
||||
<h4 id="orge8bbb78"><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>
|
||||
@ -3557,10 +3557,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab6fef3" class="outline-4">
|
||||
<h4 id="orgab6fef3"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org2d3f240" class="outline-4">
|
||||
<h4 id="org2d3f240"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org071601b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9231012" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3760,8 +3760,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66c7fda" class="outline-4">
|
||||
<h4 id="org66c7fda"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org4df5c8c" class="outline-4">
|
||||
<h4 id="org4df5c8c"><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>));
|
||||
@ -3784,8 +3784,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1147934" class="outline-3">
|
||||
<h3 id="org1147934"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgf95f3ea" class="outline-3">
|
||||
<h3 id="orgf95f3ea"><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
|
||||
@ -3794,8 +3794,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac154e6" class="outline-4">
|
||||
<h4 id="orgac154e6"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgd5455e6" class="outline-4">
|
||||
<h4 id="orgd5455e6"><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>);
|
||||
@ -3808,10 +3808,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6987f7" class="outline-4">
|
||||
<h4 id="orga6987f7"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org913940f" class="outline-4">
|
||||
<h4 id="org913940f"><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="org12a871e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2ad8827" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3939,10 +3939,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga893351" class="outline-4">
|
||||
<h4 id="orga893351"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgb99d441" class="outline-4">
|
||||
<h4 id="orgb99d441"><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="orgadc96b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org617e8e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4147,10 +4147,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orge09a06c" class="outline-4">
|
||||
<h4 id="orge09a06c"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgf325ac8" class="outline-4">
|
||||
<h4 id="orgf325ac8"><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="orgdda6343" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f22234" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4306,10 +4306,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21abe78" class="outline-4">
|
||||
<h4 id="org21abe78"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgf3f6189" class="outline-4">
|
||||
<h4 id="orgf3f6189"><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="orgda3fecf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef8a9c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4492,10 +4492,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3d8e9a8" class="outline-4">
|
||||
<h4 id="org3d8e9a8"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgc02a9c1" class="outline-4">
|
||||
<h4 id="orgc02a9c1"><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="org4464d63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27169ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4668,8 +4668,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3223354" class="outline-4">
|
||||
<h4 id="org3223354"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org3e7d87e" class="outline-4">
|
||||
<h4 id="org3e7d87e"><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>));
|
||||
@ -4691,8 +4691,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4273a13" class="outline-3">
|
||||
<h3 id="org4273a13"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org5c0a41b" class="outline-3">
|
||||
<h3 id="org5c0a41b"><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>
|
||||
@ -4704,8 +4704,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5995e85" class="outline-4">
|
||||
<h4 id="org5995e85"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org1718542" class="outline-4">
|
||||
<h4 id="org1718542"><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>
|
||||
@ -4717,10 +4717,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bb73be" class="outline-4">
|
||||
<h4 id="org8bb73be"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgddcaf8e" class="outline-4">
|
||||
<h4 id="orgddcaf8e"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org58f4496" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org42d61a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4901,10 +4901,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca029a1" class="outline-4">
|
||||
<h4 id="orgca029a1"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org2bb5c01" class="outline-4">
|
||||
<h4 id="org2bb5c01"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org4b20d4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7c1581" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5078,8 +5078,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e0a301" class="outline-4">
|
||||
<h4 id="org8e0a301"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org8d2df7e" class="outline-4">
|
||||
<h4 id="org8d2df7e"><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>*/
|
||||
@ -5095,8 +5095,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1154ff8" class="outline-3">
|
||||
<h3 id="org1154ff8"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org4dbc6db" class="outline-3">
|
||||
<h3 id="org4dbc6db"><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>
|
||||
@ -5108,8 +5108,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4282f18" class="outline-4">
|
||||
<h4 id="org4282f18"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org730e338" class="outline-4">
|
||||
<h4 id="org730e338"><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>
|
||||
@ -5121,10 +5121,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6a9be6" class="outline-4">
|
||||
<h4 id="orgb6a9be6"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org8a0655b" class="outline-4">
|
||||
<h4 id="org8a0655b"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orga2d675f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org912eb45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5338,10 +5338,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org243ce09" class="outline-4">
|
||||
<h4 id="org243ce09"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org27f1516" class="outline-4">
|
||||
<h4 id="org27f1516"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orgdcd3894" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4cae147" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5549,8 +5549,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f514a4" class="outline-4">
|
||||
<h4 id="org4f514a4"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orge069ad1" class="outline-4">
|
||||
<h4 id="orge069ad1"><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>*/
|
||||
@ -5569,7 +5569,7 @@ 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: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#orgf22241e">1. Context</a>
|
||||
<li><a href="#org710d525">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org45fa8c3">1.1. Data structure</a></li>
|
||||
<li><a href="#org76989e0">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b58e84">2. Computation</a>
|
||||
<li><a href="#org645ce45">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc937ded">2.1. Kinetic energy</a>
|
||||
<li><a href="#org08cd967">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc384b00">2.1.1. Get</a></li>
|
||||
<li><a href="#org9a2e681">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgdd370d7">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5f3279e">2.1.4. Test</a></li>
|
||||
<li><a href="#org3d809c2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd09bc95">2.1.2. Provide</a></li>
|
||||
<li><a href="#orged15ed2">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1081f83">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bba6d9">2.2. Potential energy</a>
|
||||
<li><a href="#org13a7e62">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1c78c61">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb8a2107">2.2.2. Provide</a></li>
|
||||
<li><a href="#org796a6d3">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgbc1169f">2.2.4. Test</a></li>
|
||||
<li><a href="#org079f863">2.2.1. Get</a></li>
|
||||
<li><a href="#orgce2c152">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1baaaf0">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org54d20c5">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3bacf18">2.3. Local energy</a>
|
||||
<li><a href="#orgc16ff63">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9a0466">2.3.1. Get</a></li>
|
||||
<li><a href="#orga126853">2.3.2. Provide</a></li>
|
||||
<li><a href="#org85c91f1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgc4bc9fb">2.3.4. Test</a></li>
|
||||
<li><a href="#org4d6e0b4">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcc8755e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4bab0fc">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org51fb909">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org878584e">2.4. Drift vector</a>
|
||||
<li><a href="#orgdbe2092">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgb524931">2.4.1. Get</a></li>
|
||||
<li><a href="#org4a7e367">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd88a938">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org399f3c2">2.4.4. Test</a></li>
|
||||
<li><a href="#org664377d">2.4.1. Get</a></li>
|
||||
<li><a href="#org3c2781c">2.4.2. Provide</a></li>
|
||||
<li><a href="#org6008f33">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga13412b">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-orgf22241e" class="outline-2">
|
||||
<h2 id="orgf22241e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org710d525" class="outline-2">
|
||||
<h2 id="org710d525"><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-org45fa8c3" class="outline-3">
|
||||
<h3 id="org45fa8c3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org76989e0" class="outline-3">
|
||||
<h3 id="org76989e0"><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-org8b58e84" class="outline-2">
|
||||
<h2 id="org8b58e84"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org645ce45" class="outline-2">
|
||||
<h2 id="org645ce45"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc937ded" class="outline-3">
|
||||
<h3 id="orgc937ded"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org08cd967" class="outline-3">
|
||||
<h3 id="org08cd967"><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-orgc384b00" class="outline-4">
|
||||
<h4 id="orgc384b00"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3d809c2" class="outline-4">
|
||||
<h4 id="org3d809c2"><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-org9a2e681" class="outline-4">
|
||||
<h4 id="org9a2e681"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd09bc95" class="outline-4">
|
||||
<h4 id="orgd09bc95"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd370d7" class="outline-4">
|
||||
<h4 id="orgdd370d7"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orged15ed2" class="outline-4">
|
||||
<h4 id="orged15ed2"><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="orgb521151" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ed924e" 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-org5f3279e" class="outline-4">
|
||||
<h4 id="org5f3279e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org1081f83" class="outline-4">
|
||||
<h4 id="org1081f83"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2bba6d9" class="outline-3">
|
||||
<h3 id="org2bba6d9"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org13a7e62" class="outline-3">
|
||||
<h3 id="org13a7e62"><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-org1c78c61" class="outline-4">
|
||||
<h4 id="org1c78c61"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org079f863" class="outline-4">
|
||||
<h4 id="org079f863"><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-orgb8a2107" class="outline-4">
|
||||
<h4 id="orgb8a2107"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgce2c152" class="outline-4">
|
||||
<h4 id="orgce2c152"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org796a6d3" class="outline-4">
|
||||
<h4 id="org796a6d3"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org1baaaf0" class="outline-4">
|
||||
<h4 id="org1baaaf0"><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="orga64071a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86462bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc1169f" class="outline-4">
|
||||
<h4 id="orgbc1169f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org54d20c5" class="outline-4">
|
||||
<h4 id="org54d20c5"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3bacf18" class="outline-3">
|
||||
<h3 id="org3bacf18"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc16ff63" class="outline-3">
|
||||
<h3 id="orgc16ff63"><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-orgc9a0466" class="outline-4">
|
||||
<h4 id="orgc9a0466"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4d6e0b4" class="outline-4">
|
||||
<h4 id="org4d6e0b4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga126853" class="outline-4">
|
||||
<h4 id="orga126853"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcc8755e" class="outline-4">
|
||||
<h4 id="orgcc8755e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85c91f1" class="outline-4">
|
||||
<h4 id="org85c91f1"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org4bab0fc" class="outline-4">
|
||||
<h4 id="org4bab0fc"><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="org9ac5102" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8697b38" 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-orgc4bc9fb" class="outline-4">
|
||||
<h4 id="orgc4bc9fb"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org51fb909" class="outline-4">
|
||||
<h4 id="org51fb909"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org878584e" class="outline-3">
|
||||
<h3 id="org878584e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgdbe2092" class="outline-3">
|
||||
<h3 id="orgdbe2092"><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-orgb524931" class="outline-4">
|
||||
<h4 id="orgb524931"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org664377d" class="outline-4">
|
||||
<h4 id="org664377d"><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-org4a7e367" class="outline-4">
|
||||
<h4 id="org4a7e367"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org3c2781c" class="outline-4">
|
||||
<h4 id="org3c2781c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd88a938" class="outline-4">
|
||||
<h4 id="orgd88a938"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org6008f33" class="outline-4">
|
||||
<h4 id="org6008f33"><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="org8bbbd01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org629816d" 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-org399f3c2" class="outline-4">
|
||||
<h4 id="org399f3c2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga13412b" class="outline-4">
|
||||
<h4 id="orga13412b"><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: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#orgf731aef">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgee794b4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org34638f0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb859d08">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgbceb6a8">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org4a5ba2f">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf731aef" class="outline-2">
|
||||
<h2 id="orgf731aef"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgb859d08" class="outline-2">
|
||||
<h2 id="orgb859d08"><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-orgee794b4" class="outline-2">
|
||||
<h2 id="orgee794b4"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgbceb6a8" class="outline-2">
|
||||
<h2 id="orgbceb6a8"><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-org34638f0" class="outline-2">
|
||||
<h2 id="org34638f0"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org4a5ba2f" class="outline-2">
|
||||
<h2 id="org4a5ba2f"><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
|
||||
@ -539,7 +539,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
110
qmckl_mo.html
110
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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>
|
||||
@ -311,44 +311,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4ef451">1. Context</a>
|
||||
<li><a href="#orge8b2ae4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd02677">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbb398ef">1.2. Access functions</a>
|
||||
<li><a href="#orgb3f0b91">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaacb364">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2e3526d">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org95b0688">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8810cb1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga707726">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00987ef">2. Computation</a>
|
||||
<li><a href="#org2ef50ca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2dc0c65">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orge0bc5ec">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgd16d6f9">2.1.1. Get</a></li>
|
||||
<li><a href="#org42472a1">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8ff8ad9">2.1.3. Compute</a></li>
|
||||
<li><a href="#org43e9af9">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org1a399ba">2.1.1. Get</a></li>
|
||||
<li><a href="#org83f59ce">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf384e22">2.1.3. Compute</a></li>
|
||||
<li><a href="#org19591a8">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org930fdf6">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgb3dec2b">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org917e0cf">2.2.1. Get</a></li>
|
||||
<li><a href="#orgef0bf7a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd9ec1a4">2.2.3. Compute</a></li>
|
||||
<li><a href="#org89cdcfb">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org6f80842">2.2.1. Get</a></li>
|
||||
<li><a href="#org0fc9fd6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org20aec7e">2.2.3. Compute</a></li>
|
||||
<li><a href="#org48e6375">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67bf57d">2.3. Test</a></li>
|
||||
<li><a href="#orgbd23f38">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4ef451" class="outline-2">
|
||||
<h2 id="orge4ef451"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge8b2ae4" class="outline-2">
|
||||
<h2 id="orge8b2ae4"><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:
|
||||
@ -428,8 +428,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd02677" class="outline-3">
|
||||
<h3 id="orgbd02677"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb3f0b91" class="outline-3">
|
||||
<h3 id="orgb3f0b91"><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> {
|
||||
@ -481,8 +481,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb398ef" class="outline-3">
|
||||
<h3 id="orgbb398ef"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgaacb364" class="outline-3">
|
||||
<h3 id="orgaacb364"><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
|
||||
@ -495,13 +495,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e3526d" class="outline-4">
|
||||
<h4 id="org2e3526d"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org95b0688" class="outline-4">
|
||||
<h4 id="org95b0688"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8810cb1" class="outline-3">
|
||||
<h3 id="org8810cb1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga707726" class="outline-3">
|
||||
<h3 id="orga707726"><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
|
||||
@ -522,16 +522,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00987ef" class="outline-2">
|
||||
<h2 id="org00987ef"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2ef50ca" class="outline-2">
|
||||
<h2 id="org2ef50ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2dc0c65" class="outline-3">
|
||||
<h3 id="org2dc0c65"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orge0bc5ec" class="outline-3">
|
||||
<h3 id="orge0bc5ec"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd16d6f9" class="outline-4">
|
||||
<h4 id="orgd16d6f9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1a399ba" class="outline-4">
|
||||
<h4 id="org1a399ba"><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>
|
||||
@ -555,14 +555,14 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42472a1" class="outline-4">
|
||||
<h4 id="org42472a1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org83f59ce" class="outline-4">
|
||||
<h4 id="org83f59ce"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ff8ad9" class="outline-4">
|
||||
<h4 id="org8ff8ad9"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgf384e22" class="outline-4">
|
||||
<h4 id="orgf384e22"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org5b18189" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca1508d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -736,8 +736,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43e9af9" class="outline-4">
|
||||
<h4 id="org43e9af9"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org19591a8" class="outline-4">
|
||||
<h4 id="org19591a8"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -831,12 +831,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org930fdf6" class="outline-3">
|
||||
<h3 id="org930fdf6"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgb3dec2b" class="outline-3">
|
||||
<h3 id="orgb3dec2b"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org917e0cf" class="outline-4">
|
||||
<h4 id="org917e0cf"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6f80842" class="outline-4">
|
||||
<h4 id="org6f80842"><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>
|
||||
@ -860,14 +860,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef0bf7a" class="outline-4">
|
||||
<h4 id="orgef0bf7a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0fc9fd6" class="outline-4">
|
||||
<h4 id="org0fc9fd6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9ec1a4" class="outline-4">
|
||||
<h4 id="orgd9ec1a4"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org20aec7e" class="outline-4">
|
||||
<h4 id="org20aec7e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org557f649" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37be548" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1039,8 +1039,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89cdcfb" class="outline-4">
|
||||
<h4 id="org89cdcfb"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org48e6375" class="outline-4">
|
||||
<h4 id="org48e6375"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,14 +1187,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67bf57d" class="outline-3">
|
||||
<h3 id="org67bf57d"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orgbd23f38" class="outline-3">
|
||||
<h3 id="orgbd23f38"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#org9823792">1. Context</a>
|
||||
<li><a href="#org4103089">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0fa38e">1.1. Data structure</a></li>
|
||||
<li><a href="#org9c20e87">1.2. Access functions</a></li>
|
||||
<li><a href="#org11b25f0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge2020ff">1.4. Test</a></li>
|
||||
<li><a href="#org794997f">1.1. Data structure</a></li>
|
||||
<li><a href="#org43da25f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbce46a4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org90b9c40">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org467f027">2. Computation</a>
|
||||
<li><a href="#org3bab2ab">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcaa88d9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org9c33fdb">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5e44fce">2.1.1. Get</a></li>
|
||||
<li><a href="#org075a547">2.1.2. Compute</a></li>
|
||||
<li><a href="#org31a7f60">2.1.3. Test</a></li>
|
||||
<li><a href="#orga24cebc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb8d3d8b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1a283e1">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69c13b5">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org57d5adb">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga7ba01b">2.2.1. Get</a></li>
|
||||
<li><a href="#org827207a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbfbdfc8">2.2.3. Test</a></li>
|
||||
<li><a href="#org1d0eb33">2.2.1. Get</a></li>
|
||||
<li><a href="#org024e36e">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgde89059">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org537fbe1">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org56e0cb9">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org07f6dda">2.3.1. Get</a></li>
|
||||
<li><a href="#org02af770">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgef309b6">2.3.3. Test</a></li>
|
||||
<li><a href="#org8d05f4f">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc618deb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org49aa1f8">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-org9823792" class="outline-2">
|
||||
<h2 id="org9823792"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4103089" class="outline-2">
|
||||
<h2 id="org4103089"><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-orgf0fa38e" class="outline-3">
|
||||
<h3 id="orgf0fa38e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org794997f" class="outline-3">
|
||||
<h3 id="org794997f"><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-org9c20e87" class="outline-3">
|
||||
<h3 id="org9c20e87"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org43da25f" class="outline-3">
|
||||
<h3 id="org43da25f"><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-org11b25f0" class="outline-3">
|
||||
<h3 id="org11b25f0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbce46a4" class="outline-3">
|
||||
<h3 id="orgbce46a4"><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-orge2020ff" class="outline-3">
|
||||
<h3 id="orge2020ff"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org90b9c40" class="outline-3">
|
||||
<h3 id="org90b9c40"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -702,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org467f027" class="outline-2">
|
||||
<h2 id="org467f027"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3bab2ab" class="outline-2">
|
||||
<h2 id="org3bab2ab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -716,12 +716,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaa88d9" class="outline-3">
|
||||
<h3 id="orgcaa88d9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org9c33fdb" class="outline-3">
|
||||
<h3 id="org9c33fdb"><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-org5e44fce" class="outline-4">
|
||||
<h4 id="org5e44fce"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga24cebc" class="outline-4">
|
||||
<h4 id="orga24cebc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -733,10 +733,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org075a547" class="outline-4">
|
||||
<h4 id="org075a547"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb8d3d8b" class="outline-4">
|
||||
<h4 id="orgb8d3d8b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgec18017" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac4df41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31a7f60" class="outline-4">
|
||||
<h4 id="org31a7f60"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1a283e1" class="outline-4">
|
||||
<h4 id="org1a283e1"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -834,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69c13b5" class="outline-3">
|
||||
<h3 id="org69c13b5"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org57d5adb" class="outline-3">
|
||||
<h3 id="org57d5adb"><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-orga7ba01b" class="outline-4">
|
||||
<h4 id="orga7ba01b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1d0eb33" class="outline-4">
|
||||
<h4 id="org1d0eb33"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -851,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org827207a" class="outline-4">
|
||||
<h4 id="org827207a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org024e36e" class="outline-4">
|
||||
<h4 id="org024e36e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc67b86a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc813a18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -933,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfbdfc8" class="outline-4">
|
||||
<h4 id="orgbfbdfc8"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgde89059" class="outline-4">
|
||||
<h4 id="orgde89059"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -954,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org537fbe1" class="outline-3">
|
||||
<h3 id="org537fbe1"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org56e0cb9" class="outline-3">
|
||||
<h3 id="org56e0cb9"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -964,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07f6dda" class="outline-4">
|
||||
<h4 id="org07f6dda"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8d05f4f" class="outline-4">
|
||||
<h4 id="org8d05f4f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -974,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02af770" class="outline-4">
|
||||
<h4 id="org02af770"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc618deb" class="outline-4">
|
||||
<h4 id="orgc618deb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org11ba45f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb23e2c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1067,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef309b6" class="outline-4">
|
||||
<h4 id="orgef309b6"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org49aa1f8" class="outline-4">
|
||||
<h4 id="org49aa1f8"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#org3816926">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org36ab1cf">2. Precision</a></li>
|
||||
<li><a href="#org134876d">3. Range</a></li>
|
||||
<li><a href="#org9a77eee">4. Helper functions</a></li>
|
||||
<li><a href="#orgb371b6d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6e19bad">2. Precision</a></li>
|
||||
<li><a href="#org04e3326">3. Range</a></li>
|
||||
<li><a href="#org79f8b08">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3816926" class="outline-2">
|
||||
<h2 id="org3816926"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb371b6d" class="outline-2">
|
||||
<h2 id="orgb371b6d"><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="orgd0e5c08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff390a3" 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-org36ab1cf" class="outline-2">
|
||||
<h2 id="org36ab1cf"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org6e19bad" class="outline-2">
|
||||
<h2 id="org6e19bad"><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-org134876d" class="outline-2">
|
||||
<h2 id="org134876d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org04e3326" class="outline-2">
|
||||
<h2 id="org04e3326"><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-org9a77eee" class="outline-2">
|
||||
<h2 id="org9a77eee"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org79f8b08" class="outline-2">
|
||||
<h2 id="org79f8b08"><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: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#org97ca314">1. Context</a>
|
||||
<li><a href="#org3ff80ef">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge5742e3">1.1. Data structure</a></li>
|
||||
<li><a href="#org5e36867">1.2. Access functions</a>
|
||||
<li><a href="#orge9e6a9a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb89e780">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3eebbd3">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org8c83464">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org07d4947">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd51eb63">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82d8f5f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcd03494">1.4. Test</a></li>
|
||||
<li><a href="#orgb8620ce">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc36f134">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97ca314" class="outline-2">
|
||||
<h2 id="org97ca314"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3ff80ef" class="outline-2">
|
||||
<h2 id="org3ff80ef"><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:
|
||||
@ -413,8 +413,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5742e3" class="outline-3">
|
||||
<h3 id="orge5742e3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge9e6a9a" class="outline-3">
|
||||
<h3 id="orge9e6a9a"><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> {
|
||||
@ -452,8 +452,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e36867" class="outline-3">
|
||||
<h3 id="org5e36867"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb89e780" class="outline-3">
|
||||
<h3 id="orgb89e780"><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
|
||||
@ -464,8 +464,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eebbd3" class="outline-4">
|
||||
<h4 id="org3eebbd3"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org07d4947" class="outline-4">
|
||||
<h4 id="org07d4947"><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.
|
||||
@ -487,8 +487,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c83464" class="outline-4">
|
||||
<h4 id="org8c83464"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgd51eb63" class="outline-4">
|
||||
<h4 id="orgd51eb63"><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).
|
||||
@ -516,8 +516,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org82d8f5f" class="outline-3">
|
||||
<h3 id="org82d8f5f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb8620ce" class="outline-3">
|
||||
<h3 id="orgb8620ce"><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
|
||||
@ -654,8 +654,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcd03494" class="outline-3">
|
||||
<h3 id="orgcd03494"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc36f134" class="outline-3">
|
||||
<h3 id="orgc36f134"><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>*/
|
||||
@ -714,7 +714,7 @@ 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: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#orgc378c4f">1. Headers</a></li>
|
||||
<li><a href="#org51e62d3">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgc457b89">1. Headers</a></li>
|
||||
<li><a href="#org43a95b1">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orga1493dd">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgad1dedb">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0170d6d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1e6f7c3">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf943f67">2.1.3. C source</a></li>
|
||||
<li><a href="#orgbbc34f9">2.1.4. Performance</a></li>
|
||||
<li><a href="#org77dae1f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7c1c5c8">2.1.2. C header</a></li>
|
||||
<li><a href="#org47cc753">2.1.3. C source</a></li>
|
||||
<li><a href="#org76bdfa0">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f98551">3. Woodbury 2x2</a>
|
||||
<li><a href="#org181ebde">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org49912f2">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org1804636">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org92ca800">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org385ca5c">3.1.2. C header</a></li>
|
||||
<li><a href="#org8596f2b">3.1.3. C source</a></li>
|
||||
<li><a href="#org6fa9b58">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgaf0d7b5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org06ddf66">3.1.2. C header</a></li>
|
||||
<li><a href="#org264e425">3.1.3. C source</a></li>
|
||||
<li><a href="#org49032bc">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org410d829">4. Woodbury 3x3</a>
|
||||
<li><a href="#org0525958">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgb023a83">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org5c1e8a6">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0fcb8bd">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org113d8ad">4.1.2. C header</a></li>
|
||||
<li><a href="#org3b63fbe">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb85f582">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org18366ca">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org2d97c2e">4.1.2. C header</a></li>
|
||||
<li><a href="#orga921449">4.1.3. C source</a></li>
|
||||
<li><a href="#org44bd3d4">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9bd57d0">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org48745ce">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2409491">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgf87e1fd">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c7154d">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org55eab77">5.1.2. C header</a></li>
|
||||
<li><a href="#orgbdd563e">5.1.3. C source</a></li>
|
||||
<li><a href="#org9017c6e">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org4e90f44">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgef25705">5.1.2. C header</a></li>
|
||||
<li><a href="#org5349d04">5.1.3. C source</a></li>
|
||||
<li><a href="#org03b7a7e">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec3a26e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgcecc424">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf32aa34">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org45dc75e">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org32d6ca1">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcfe6e29">6.1.2. C header</a></li>
|
||||
<li><a href="#org431e2a4">6.1.3. C source</a></li>
|
||||
<li><a href="#orge1fc0b3">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcad515c">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org7c6c9c9">6.1.2. C header</a></li>
|
||||
<li><a href="#orgca57e42">6.1.3. C source</a></li>
|
||||
<li><a href="#org7d4a153">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb691329">7. Helper Functions</a>
|
||||
<li><a href="#orgc75d010">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgae9bdc6">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org60f719e">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb0a469e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org326f096">7.1.2. C header</a></li>
|
||||
<li><a href="#orgbf8087a">7.1.3. C source</a></li>
|
||||
<li><a href="#org1f01c06">7.1.4. Performance</a></li>
|
||||
<li><a href="#orga083eee">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org11ae0ae">7.1.2. C header</a></li>
|
||||
<li><a href="#org4786e5d">7.1.3. C source</a></li>
|
||||
<li><a href="#org6298a11">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1d3f21">8. End of files</a></li>
|
||||
<li><a href="#org6a32c19">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc378c4f" class="outline-2">
|
||||
<h2 id="orgc378c4f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgc457b89" class="outline-2">
|
||||
<h2 id="orgc457b89"><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-org51e62d3" class="outline-2">
|
||||
<h2 id="org51e62d3"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org43a95b1" class="outline-2">
|
||||
<h2 id="org43a95b1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga1493dd" class="outline-3">
|
||||
<h3 id="orga1493dd"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgad1dedb" class="outline-3">
|
||||
<h3 id="orgad1dedb"><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="org7ae60b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc36afbc" 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-org0170d6d" class="outline-4">
|
||||
<h4 id="org0170d6d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org77dae1f" class="outline-4">
|
||||
<h4 id="org77dae1f"><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-org1e6f7c3" class="outline-4">
|
||||
<h4 id="org1e6f7c3"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7c1c5c8" class="outline-4">
|
||||
<h4 id="org7c1c5c8"><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-orgf943f67" class="outline-4">
|
||||
<h4 id="orgf943f67"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org47cc753" class="outline-4">
|
||||
<h4 id="org47cc753"><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-orgbbc34f9" class="outline-4">
|
||||
<h4 id="orgbbc34f9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org76bdfa0" class="outline-4">
|
||||
<h4 id="org76bdfa0"><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-org9f98551" class="outline-2">
|
||||
<h2 id="org9f98551"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org181ebde" class="outline-2">
|
||||
<h2 id="org181ebde"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org49912f2" class="outline-3">
|
||||
<h3 id="org49912f2"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org1804636" class="outline-3">
|
||||
<h3 id="org1804636"><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="orgc455e16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0cb0627" 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-org92ca800" class="outline-4">
|
||||
<h4 id="org92ca800"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaf0d7b5" class="outline-4">
|
||||
<h4 id="orgaf0d7b5"><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-org385ca5c" class="outline-4">
|
||||
<h4 id="org385ca5c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org06ddf66" class="outline-4">
|
||||
<h4 id="org06ddf66"><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-org8596f2b" class="outline-4">
|
||||
<h4 id="org8596f2b"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org264e425" class="outline-4">
|
||||
<h4 id="org264e425"><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-org6fa9b58" class="outline-4">
|
||||
<h4 id="org6fa9b58"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org49032bc" class="outline-4">
|
||||
<h4 id="org49032bc"><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-org410d829" class="outline-2">
|
||||
<h2 id="org410d829"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org0525958" class="outline-2">
|
||||
<h2 id="org0525958"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb023a83" class="outline-3">
|
||||
<h3 id="orgb023a83"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org5c1e8a6" class="outline-3">
|
||||
<h3 id="org5c1e8a6"><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="org2275449" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org173d111" 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-org0fcb8bd" class="outline-4">
|
||||
<h4 id="org0fcb8bd"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org18366ca" class="outline-4">
|
||||
<h4 id="org18366ca"><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-org113d8ad" class="outline-4">
|
||||
<h4 id="org113d8ad"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2d97c2e" class="outline-4">
|
||||
<h4 id="org2d97c2e"><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-org3b63fbe" class="outline-4">
|
||||
<h4 id="org3b63fbe"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga921449" class="outline-4">
|
||||
<h4 id="orga921449"><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-orgb85f582" class="outline-4">
|
||||
<h4 id="orgb85f582"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org44bd3d4" class="outline-4">
|
||||
<h4 id="org44bd3d4"><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-org9bd57d0" class="outline-2">
|
||||
<h2 id="org9bd57d0"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org48745ce" class="outline-2">
|
||||
<h2 id="org48745ce"><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-org2409491" class="outline-3">
|
||||
<h3 id="org2409491"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgf87e1fd" class="outline-3">
|
||||
<h3 id="orgf87e1fd"><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="org214e513" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org648a2be" 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-org1c7154d" class="outline-4">
|
||||
<h4 id="org1c7154d"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4e90f44" class="outline-4">
|
||||
<h4 id="org4e90f44"><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-org55eab77" class="outline-4">
|
||||
<h4 id="org55eab77"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgef25705" class="outline-4">
|
||||
<h4 id="orgef25705"><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-orgbdd563e" class="outline-4">
|
||||
<h4 id="orgbdd563e"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5349d04" class="outline-4">
|
||||
<h4 id="org5349d04"><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-org9017c6e" class="outline-4">
|
||||
<h4 id="org9017c6e"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org03b7a7e" class="outline-4">
|
||||
<h4 id="org03b7a7e"><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-orgec3a26e" class="outline-2">
|
||||
<h2 id="orgec3a26e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgcecc424" class="outline-2">
|
||||
<h2 id="orgcecc424"><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-orgf32aa34" class="outline-3">
|
||||
<h3 id="orgf32aa34"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org45dc75e" class="outline-3">
|
||||
<h3 id="org45dc75e"><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="org9f83a86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16a7251" 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-org32d6ca1" class="outline-4">
|
||||
<h4 id="org32d6ca1"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcad515c" class="outline-4">
|
||||
<h4 id="orgcad515c"><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-orgcfe6e29" class="outline-4">
|
||||
<h4 id="orgcfe6e29"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7c6c9c9" class="outline-4">
|
||||
<h4 id="org7c6c9c9"><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-org431e2a4" class="outline-4">
|
||||
<h4 id="org431e2a4"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgca57e42" class="outline-4">
|
||||
<h4 id="orgca57e42"><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-orge1fc0b3" class="outline-4">
|
||||
<h4 id="orge1fc0b3"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7d4a153" class="outline-4">
|
||||
<h4 id="org7d4a153"><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-orgb691329" class="outline-2">
|
||||
<h2 id="orgb691329"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgc75d010" class="outline-2">
|
||||
<h2 id="orgc75d010"><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-orgae9bdc6" class="outline-3">
|
||||
<h3 id="orgae9bdc6"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org60f719e" class="outline-3">
|
||||
<h3 id="org60f719e"><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="org64f708a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8002937" 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-orgb0a469e" class="outline-4">
|
||||
<h4 id="orgb0a469e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga083eee" class="outline-4">
|
||||
<h4 id="orga083eee"><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-org326f096" class="outline-4">
|
||||
<h4 id="org326f096"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org11ae0ae" class="outline-4">
|
||||
<h4 id="org11ae0ae"><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-orgbf8087a" class="outline-4">
|
||||
<h4 id="orgbf8087a"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4786e5d" class="outline-4">
|
||||
<h4 id="org4786e5d"><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-org1f01c06" class="outline-4">
|
||||
<h4 id="org1f01c06"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6298a11" class="outline-4">
|
||||
<h4 id="org6298a11"><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-orgf1d3f21" class="outline-2">
|
||||
<h2 id="orgf1d3f21"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org6a32c19" class="outline-2">
|
||||
<h2 id="org6a32c19"><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: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#org1c308d4">1. CHBrClF</a>
|
||||
<li><a href="#orgbf2d6b2">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orga172e81">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc455848">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf40e639">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org49b0b57">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9e22195">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9c68d2c">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd0e7d0a">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb4fcb6d">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7108a93">2. N2</a>
|
||||
<li><a href="#org1d79324">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org45915b1">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdbca571">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga62618a">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgd88b9ff">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge7400c4">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5fc5926">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c308d4" class="outline-2">
|
||||
<h2 id="org1c308d4"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgbf2d6b2" class="outline-2">
|
||||
<h2 id="orgbf2d6b2"><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-orga172e81" class="outline-3">
|
||||
<h3 id="orga172e81"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9e22195" class="outline-3">
|
||||
<h3 id="org9e22195"><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-orgc455848" class="outline-3">
|
||||
<h3 id="orgc455848"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org9c68d2c" class="outline-3">
|
||||
<h3 id="org9c68d2c"><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-orgf40e639" class="outline-3">
|
||||
<h3 id="orgf40e639"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd0e7d0a" class="outline-3">
|
||||
<h3 id="orgd0e7d0a"><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-org49b0b57" class="outline-3">
|
||||
<h3 id="org49b0b57"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb4fcb6d" class="outline-3">
|
||||
<h3 id="orgb4fcb6d"><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-org7108a93" class="outline-2">
|
||||
<h2 id="org7108a93"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org1d79324" class="outline-2">
|
||||
<h2 id="org1d79324"><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-org45915b1" class="outline-3">
|
||||
<h3 id="org45915b1"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgd88b9ff" class="outline-3">
|
||||
<h3 id="orgd88b9ff"><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-orgdbca571" class="outline-3">
|
||||
<h3 id="orgdbca571"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orge7400c4" class="outline-3">
|
||||
<h3 id="orge7400c4"><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-orga62618a" class="outline-3">
|
||||
<h3 id="orga62618a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5fc5926" class="outline-3">
|
||||
<h3 id="org5fc5926"><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: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:59 -->
|
||||
<!-- 2022-07-28 Thu 10:04 -->
|
||||
<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="#org81b54dc">1. Local functions</a>
|
||||
<li><a href="#org4491c96">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org985e140">1.1. Open file</a></li>
|
||||
<li><a href="#org4dcf128">1.2. Electron</a></li>
|
||||
<li><a href="#org1dca760">1.3. Nucleus</a>
|
||||
<li><a href="#orgb5cdd88">1.1. Open file</a></li>
|
||||
<li><a href="#org4ae2a94">1.2. Electron</a></li>
|
||||
<li><a href="#org7c9850b">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org1adf55c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org256c948">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb61db97">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org5721155">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org1680d20">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org877ff76">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd155d53">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org302574b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org5411d5e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org127d94d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc5c5216">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9338828">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgcae5fed">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgba098f5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga4f00ad">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6680355">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org69253e9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge75b5ad">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb6a89d7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org91fd395">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgecc98e1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb082306">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgabd7f51">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0285235">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org1066080">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org29eb6cd">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga1c0ff6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc24b120">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org150ae0e">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb7970c2">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge9643ec">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org13f42da">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org09bb13c">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org28c519b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org2fff32a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org383beaf">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67662fa">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga1e3122">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org4d8b6df">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgff49999">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgbad44d8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2211622">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48a1597">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org12eb179">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba9abe6">2. Read everything</a></li>
|
||||
<li><a href="#org1509303">3. Test</a>
|
||||
<li><a href="#org11e4ad7">2. Read everything</a></li>
|
||||
<li><a href="#orgec72c7a">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgca2abd0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc567235">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3eb9711">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org22c04df">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgb6d8300">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga7edb16">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge48ff18">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org2c41174">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-org81b54dc" class="outline-2">
|
||||
<h2 id="org81b54dc"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org4491c96" class="outline-2">
|
||||
<h2 id="org4491c96"><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-org985e140" class="outline-3">
|
||||
<h3 id="org985e140"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgb5cdd88" class="outline-3">
|
||||
<h3 id="orgb5cdd88"><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-org4dcf128" class="outline-3">
|
||||
<h3 id="org4dcf128"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4ae2a94" class="outline-3">
|
||||
<h3 id="org4ae2a94"><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-org1dca760" class="outline-3">
|
||||
<h3 id="org1dca760"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org7c9850b" class="outline-3">
|
||||
<h3 id="org7c9850b"><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-org1adf55c" class="outline-4">
|
||||
<h4 id="org1adf55c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org5721155" class="outline-4">
|
||||
<h4 id="org5721155"><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-org256c948" class="outline-4">
|
||||
<h4 id="org256c948"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org1680d20" class="outline-4">
|
||||
<h4 id="org1680d20"><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-orgb61db97" class="outline-4">
|
||||
<h4 id="orgb61db97"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org877ff76" class="outline-4">
|
||||
<h4 id="org877ff76"><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-orgd155d53" class="outline-3">
|
||||
<h3 id="orgd155d53"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org302574b" class="outline-3">
|
||||
<h3 id="org302574b"><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-org5411d5e" class="outline-4">
|
||||
<h4 id="org5411d5e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgabd7f51" class="outline-4">
|
||||
<h4 id="orgabd7f51"><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-org127d94d" class="outline-4">
|
||||
<h4 id="org127d94d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0285235" class="outline-4">
|
||||
<h4 id="org0285235"><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-orgc5c5216" class="outline-4">
|
||||
<h4 id="orgc5c5216"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org1066080" class="outline-4">
|
||||
<h4 id="org1066080"><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-org9338828" class="outline-4">
|
||||
<h4 id="org9338828"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org29eb6cd" class="outline-4">
|
||||
<h4 id="org29eb6cd"><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-orgcae5fed" class="outline-4">
|
||||
<h4 id="orgcae5fed"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orga1c0ff6" class="outline-4">
|
||||
<h4 id="orga1c0ff6"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -832,8 +832,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba098f5" class="outline-4">
|
||||
<h4 id="orgba098f5"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgc24b120" class="outline-4">
|
||||
<h4 id="orgc24b120"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -918,8 +918,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4f00ad" class="outline-4">
|
||||
<h4 id="orga4f00ad"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org150ae0e" class="outline-4">
|
||||
<h4 id="org150ae0e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -964,8 +964,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6680355" class="outline-4">
|
||||
<h4 id="org6680355"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgb7970c2" class="outline-4">
|
||||
<h4 id="orgb7970c2"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1049,8 +1049,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69253e9" class="outline-4">
|
||||
<h4 id="org69253e9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orge9643ec" class="outline-4">
|
||||
<h4 id="orge9643ec"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1130,8 +1130,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge75b5ad" class="outline-4">
|
||||
<h4 id="orge75b5ad"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org13f42da" class="outline-4">
|
||||
<h4 id="org13f42da"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1176,8 +1176,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6a89d7" class="outline-4">
|
||||
<h4 id="orgb6a89d7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org09bb13c" class="outline-4">
|
||||
<h4 id="org09bb13c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1222,8 +1222,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91fd395" class="outline-4">
|
||||
<h4 id="org91fd395"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org28c519b" class="outline-4">
|
||||
<h4 id="org28c519b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1268,8 +1268,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecc98e1" class="outline-4">
|
||||
<h4 id="orgecc98e1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org2fff32a" class="outline-4">
|
||||
<h4 id="org2fff32a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1314,8 +1314,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb082306" class="outline-4">
|
||||
<h4 id="orgb082306"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org383beaf" class="outline-4">
|
||||
<h4 id="org383beaf"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1370,8 +1370,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org67662fa" class="outline-3">
|
||||
<h3 id="org67662fa"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga1e3122" class="outline-3">
|
||||
<h3 id="orga1e3122"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1397,8 +1397,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d8b6df" class="outline-4">
|
||||
<h4 id="org4d8b6df"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgbad44d8" class="outline-4">
|
||||
<h4 id="orgbad44d8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1421,8 +1421,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff49999" class="outline-4">
|
||||
<h4 id="orgff49999"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org2211622" class="outline-4">
|
||||
<h4 id="org2211622"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1471,12 +1471,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48a1597" class="outline-3">
|
||||
<h3 id="org48a1597"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org12eb179" class="outline-3">
|
||||
<h3 id="org12eb179"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgba9abe6" class="outline-2">
|
||||
<h2 id="orgba9abe6"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org11e4ad7" class="outline-2">
|
||||
<h2 id="org11e4ad7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1563,8 +1563,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1509303" class="outline-2">
|
||||
<h2 id="org1509303"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgec72c7a" class="outline-2">
|
||||
<h2 id="orgec72c7a"><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
|
||||
@ -1598,8 +1598,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca2abd0" class="outline-4">
|
||||
<h4 id="orgca2abd0"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgb6d8300" class="outline-4">
|
||||
<h4 id="orgb6d8300"><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>);
|
||||
@ -1617,8 +1617,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc567235" class="outline-4">
|
||||
<h4 id="orgc567235"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orga7edb16" class="outline-4">
|
||||
<h4 id="orga7edb16"><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>);
|
||||
@ -1658,8 +1658,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb9711" class="outline-4">
|
||||
<h4 id="org3eb9711"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge48ff18" class="outline-4">
|
||||
<h4 id="orge48ff18"><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>);
|
||||
@ -1767,8 +1767,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22c04df" class="outline-4">
|
||||
<h4 id="org22c04df"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org2c41174" class="outline-4">
|
||||
<h4 id="org2c41174"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-07-27 Wed 18:59</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:04</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>
|
||||
<!-- 2022-07-27 Wed 18:58 -->
|
||||
<!-- 2022-07-28 Thu 10:03 -->
|
||||
<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="#org3561b8e">1. Verificarlo probes</a>
|
||||
<li><a href="#org815183b">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org5b6dafb">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9b2d8ff">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6d4b021">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9902164">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge06d11e">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge7a3af6">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org5fb3472">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0042567">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgef8c61b">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org513f589">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="#org62f30d3">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org603f6bf">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3561b8e" class="outline-2">
|
||||
<h2 id="org3561b8e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org815183b" class="outline-2">
|
||||
<h2 id="org815183b"><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-org5b6dafb" class="outline-3">
|
||||
<h3 id="org5b6dafb"><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-orge7a3af6" class="outline-3">
|
||||
<h3 id="orge7a3af6"><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-org9b2d8ff" class="outline-3">
|
||||
<h3 id="org9b2d8ff"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org5fb3472" class="outline-3">
|
||||
<h3 id="org5fb3472"><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-org6d4b021" class="outline-3">
|
||||
<h3 id="org6d4b021"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org0042567" class="outline-3">
|
||||
<h3 id="org0042567"><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-org9902164" class="outline-3">
|
||||
<h3 id="org9902164"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgef8c61b" class="outline-3">
|
||||
<h3 id="orgef8c61b"><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-orge06d11e" class="outline-3">
|
||||
<h3 id="orge06d11e"><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-org513f589" class="outline-3">
|
||||
<h3 id="org513f589"><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-org62f30d3" class="outline-2">
|
||||
<h2 id="org62f30d3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org603f6bf" class="outline-2">
|
||||
<h2 id="org603f6bf"><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: 2022-07-27 Wed 18:58</p>
|
||||
<p class="date">Created: 2022-07-28 Thu 10:03</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