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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-08-07 Sun 13:31 -->
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<!-- 2022-08-07 Sun 13:45 -->
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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: 2022-08-07 Sun 13:31</p>
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||||
<p class="date">Created: 2022-08-07 Sun 13:45</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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qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-08-07 Sun 13:31 -->
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||||
<!-- 2022-08-07 Sun 13:45 -->
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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="#org49aef63">1. Installing QMCkl</a>
|
||||
<li><a href="#org959a69b">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgc78577c">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org324fac2">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org02e6050">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org775a01d">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
|
||||
</li>
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||||
<li><a href="#orgb275754">2. Using QMCkl</a></li>
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||||
<li><a href="#orgf984eb7">3. Developing in QMCkl</a>
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||||
<li><a href="#orgf5a5d2e">2. Using QMCkl</a></li>
|
||||
<li><a href="#org73aad45">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org5a4218a">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgaf84888">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgca59a7b">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org66b5bf3">3.4. Coding rules</a></li>
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<li><a href="#org3d47067">3.5. Design of the library</a></li>
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<li><a href="#org4f019c4">3.6. Naming conventions</a></li>
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<li><a href="#org82b3b02">3.7. Application programming interface</a></li>
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<li><a href="#orgaaaaa0a">3.8. Global state</a></li>
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||||
<li><a href="#orge5cce8d">3.9. Headers</a></li>
|
||||
<li><a href="#org71115b5">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org61fd453">3.11. High-level functions</a></li>
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||||
<li><a href="#orgde4f746">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgc22dde2">3.13. Algorithms</a></li>
|
||||
<li><a href="#org8094a13">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgf9d8294">3.2. Source code editing</a></li>
|
||||
<li><a href="#org4f3159c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgc93fe69">3.4. Coding rules</a></li>
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||||
<li><a href="#orgd379214">3.5. Design of the library</a></li>
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||||
<li><a href="#org811c22b">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgc17592c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgb295482">3.8. Global state</a></li>
|
||||
<li><a href="#orgfacb028">3.9. Headers</a></li>
|
||||
<li><a href="#orgfbe7fc1">3.10. Low-level functions</a></li>
|
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<li><a href="#org50718a6">3.11. High-level functions</a></li>
|
||||
<li><a href="#org11643a7">3.12. Numerical precision</a></li>
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<li><a href="#org0a482ef">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-org49aef63" class="outline-2">
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||||
<h2 id="org49aef63"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org959a69b" class="outline-2">
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||||
<h2 id="org959a69b"><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-orgc78577c" class="outline-3">
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<h3 id="orgc78577c"><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-org02e6050" class="outline-3">
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<h3 id="org02e6050"><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-org324fac2" class="outline-3">
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<h3 id="org324fac2"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
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<div id="outline-container-org775a01d" class="outline-3">
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||||
<h3 id="org775a01d"><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-orgb275754" class="outline-2">
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<h2 id="orgb275754"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgf5a5d2e" class="outline-2">
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<h2 id="orgf5a5d2e"><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-orgf984eb7" class="outline-2">
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<h2 id="orgf984eb7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org73aad45" class="outline-2">
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<h2 id="org73aad45"><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-org5a4218a" class="outline-3">
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<h3 id="org5a4218a"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org8094a13" class="outline-3">
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<h3 id="org8094a13"><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-orgaf84888" class="outline-3">
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<h3 id="orgaf84888"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgf9d8294" class="outline-3">
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<h3 id="orgf9d8294"><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-orgca59a7b" class="outline-3">
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<h3 id="orgca59a7b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org4f3159c" class="outline-3">
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<h3 id="org4f3159c"><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-org66b5bf3" class="outline-3">
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<h3 id="org66b5bf3"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-orgc93fe69" class="outline-3">
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||||
<h3 id="orgc93fe69"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org3d47067" class="outline-3">
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||||
<h3 id="org3d47067"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgd379214" class="outline-3">
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||||
<h3 id="orgd379214"><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-org4f019c4" class="outline-3">
|
||||
<h3 id="org4f019c4"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org811c22b" class="outline-3">
|
||||
<h3 id="org811c22b"><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-org82b3b02" class="outline-3">
|
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<h3 id="org82b3b02"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div id="outline-container-orgc17592c" class="outline-3">
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<h3 id="orgc17592c"><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-orgaaaaa0a" class="outline-3">
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<h3 id="orgaaaaa0a"><span class="section-number-3">3.8</span> Global state</h3>
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<div id="outline-container-orgb295482" class="outline-3">
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<h3 id="orgb295482"><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="orgae4ca5c">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="org9ebc052">=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-orge5cce8d" class="outline-3">
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<h3 id="orge5cce8d"><span class="section-number-3">3.9</span> Headers</h3>
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<div id="outline-container-orgfacb028" class="outline-3">
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||||
<h3 id="orgfacb028"><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
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-org71115b5" class="outline-3">
|
||||
<h3 id="org71115b5"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<div id="outline-container-orgfbe7fc1" class="outline-3">
|
||||
<h3 id="orgfbe7fc1"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||
<div class="outline-text-3" id="text-3-10">
|
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<p>
|
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Low-level functions are very simple functions which are leaves of
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@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
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||||
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<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgae4ca5c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org9ebc052"><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-org61fd453" class="outline-3">
|
||||
<h3 id="org61fd453"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org50718a6" class="outline-3">
|
||||
<h3 id="org50718a6"><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-orgde4f746" class="outline-3">
|
||||
<h3 id="orgde4f746"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org11643a7" class="outline-3">
|
||||
<h3 id="org11643a7"><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="#orgae4ca5c"><code>context</code></a> variable.
|
||||
specified in the <a href="#org9ebc052"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc22dde2" class="outline-3">
|
||||
<h3 id="orgc22dde2"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org0a482ef" class="outline-3">
|
||||
<h3 id="org0a482ef"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#orgc1f7f80">1. Introduction</a></li>
|
||||
<li><a href="#orgc84bbf4">2. Context</a>
|
||||
<li><a href="#orgf7e9bf4">1. Introduction</a></li>
|
||||
<li><a href="#org2aaab83">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2a39c33">2.1. Constant data</a>
|
||||
<li><a href="#org805a3b2">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orge278ebc">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org7cdb4f7">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6008a92">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org07d44fb">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org8ce37a2">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge13834a">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b46297">2.1.2. Access functions</a>
|
||||
<li><a href="#orgc7384f3">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd582ea4">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3655626">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org7a02136">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgc9a09aa">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71b3c2e">2.2. Computed data</a>
|
||||
<li><a href="#org482a0ca">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org57c5155">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6b3dd35">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org81ddf4f">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org104cc5d">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb3a7fe6">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org8b3d6fd">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2997f1">3. Radial part</a>
|
||||
<li><a href="#orge4dd495">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org6874f4c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4ff9105">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9edc029">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org8e92067">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org41774c7">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org089c790">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org172b532">4. Polynomial part</a>
|
||||
<li><a href="#org3d4148f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org137d375">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org278d1d3">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgf4c595f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8ff8e9c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1d607d">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org473650c">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgc040f25">5.1. Values only</a>
|
||||
<li><a href="#org8890b9d">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org9bc27a3">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgfa200ad">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org17b0ed6">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org536d117">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgee1baa9">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgeb234f6">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc061d35">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org2924574">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgaacba72">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga264dd5">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orge4457f0">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orge5d0467">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgeae8383">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org3229837">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-orgc1f7f80" class="outline-2">
|
||||
<h2 id="orgc1f7f80"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgf7e9bf4" class="outline-2">
|
||||
<h2 id="orgf7e9bf4"><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-orgc84bbf4" class="outline-2">
|
||||
<h2 id="orgc84bbf4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org2aaab83" class="outline-2">
|
||||
<h2 id="org2aaab83"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2a39c33" class="outline-3">
|
||||
<h3 id="org2a39c33"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org805a3b2" class="outline-3">
|
||||
<h3 id="org805a3b2"><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="org7046c87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19d7466" 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="orgac09bd8"><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="org4b2a96e"><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="org0eb19f3"><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="org1f52d2d"><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-orge278ebc" class="outline-4">
|
||||
<h4 id="orge278ebc"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org7cdb4f7" class="outline-4">
|
||||
<h4 id="org7cdb4f7"><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="#orgc84bbf4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org2aaab83">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6008a92" class="outline-5">
|
||||
<h5 id="org6008a92"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org8ce37a2" class="outline-5">
|
||||
<h5 id="org8ce37a2"><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-org07d44fb" class="outline-5">
|
||||
<h5 id="org07d44fb"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orge13834a" class="outline-5">
|
||||
<h5 id="orge13834a"><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-org0b46297" class="outline-4">
|
||||
<h4 id="org0b46297"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgc7384f3" class="outline-4">
|
||||
<h4 id="orgc7384f3"><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="#orgc84bbf4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org2aaab83">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd582ea4" class="outline-5">
|
||||
<h5 id="orgd582ea4"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org7a02136" class="outline-5">
|
||||
<h5 id="org7a02136"><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-org3655626" class="outline-5">
|
||||
<h5 id="org3655626"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc9a09aa" class="outline-5">
|
||||
<h5 id="orgc9a09aa"><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-org71b3c2e" class="outline-3">
|
||||
<h3 id="org71b3c2e"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org482a0ca" class="outline-3">
|
||||
<h3 id="org482a0ca"><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-org57c5155" class="outline-4">
|
||||
<h4 id="org57c5155"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org104cc5d" class="outline-4">
|
||||
<h4 id="org104cc5d"><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-org6b3dd35" class="outline-4">
|
||||
<h4 id="org6b3dd35"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb3a7fe6" class="outline-4">
|
||||
<h4 id="orgb3a7fe6"><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-org81ddf4f" class="outline-4">
|
||||
<h4 id="org81ddf4f"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org8b3d6fd" class="outline-4">
|
||||
<h4 id="org8b3d6fd"><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="#org4ff9105">3.2</a>.
|
||||
See section <a href="#org41774c7">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org4ff9105">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org9edc029">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org089c790">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org9edc029">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="#orga1d607d">5</a>.
|
||||
See section <a href="#org473650c">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="#orga1d607d">5</a>.
|
||||
the current coordinates. See section <a href="#org473650c">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2997f1" class="outline-2">
|
||||
<h2 id="orge2997f1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orge4dd495" class="outline-2">
|
||||
<h2 id="orge4dd495"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6874f4c" class="outline-3">
|
||||
<h3 id="org6874f4c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org8e92067" class="outline-3">
|
||||
<h3 id="org8e92067"><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-org4ff9105" class="outline-3">
|
||||
<h3 id="org4ff9105"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org41774c7" class="outline-3">
|
||||
<h3 id="org41774c7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org24bccb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org729a8ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9edc029" class="outline-3">
|
||||
<h3 id="org9edc029"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org089c790" class="outline-3">
|
||||
<h3 id="org089c790"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org9c6ff57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde10813" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org172b532" class="outline-2">
|
||||
<h2 id="org172b532"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3d4148f" class="outline-2">
|
||||
<h2 id="org3d4148f"><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-org137d375" class="outline-3">
|
||||
<h3 id="org137d375"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgf4c595f" class="outline-3">
|
||||
<h3 id="orgf4c595f"><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="orgcdee1f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ea0adc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org278d1d3" class="outline-3">
|
||||
<h3 id="org278d1d3"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8ff8e9c" class="outline-3">
|
||||
<h3 id="org8ff8e9c"><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="org496e122" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0fd706" 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-orga1d607d" class="outline-2">
|
||||
<h2 id="orga1d607d"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org473650c" class="outline-2">
|
||||
<h2 id="org473650c"><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-orgc040f25" class="outline-3">
|
||||
<h3 id="orgc040f25"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org8890b9d" class="outline-3">
|
||||
<h3 id="org8890b9d"><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-org9bc27a3" class="outline-4">
|
||||
<h4 id="org9bc27a3"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org536d117" class="outline-4">
|
||||
<h4 id="org536d117"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgafc31e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2fcf86" 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-orgfa200ad" class="outline-4">
|
||||
<h4 id="orgfa200ad"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgee1baa9" class="outline-4">
|
||||
<h4 id="orgee1baa9"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org7d5b906" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f8aded" 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-org17b0ed6" class="outline-4">
|
||||
<h4 id="org17b0ed6"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgeb234f6" class="outline-4">
|
||||
<h4 id="orgeb234f6"><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-orgc061d35" class="outline-3">
|
||||
<h3 id="orgc061d35"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org2924574" class="outline-3">
|
||||
<h3 id="org2924574"><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-orgaacba72" class="outline-4">
|
||||
<h4 id="orgaacba72"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orge5d0467" class="outline-4">
|
||||
<h4 id="orge5d0467"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgad2aea4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6e507e" 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-orga264dd5" class="outline-4">
|
||||
<h4 id="orga264dd5"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgeae8383" class="outline-4">
|
||||
<h4 id="orgeae8383"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgd19026a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org384cd68" 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-orge4457f0" class="outline-4">
|
||||
<h4 id="orge4457f0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3229837" class="outline-4">
|
||||
<h4 id="org3229837"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</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>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#orgbe1e1ba">-</a></li>
|
||||
<li><a href="#orgbcc05d5">1. Data types</a>
|
||||
<li><a href="#orgba8efc3">-</a></li>
|
||||
<li><a href="#org5a7c054">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org7e3cc65">1.1. Vector</a></li>
|
||||
<li><a href="#orgebfbaff">1.2. Matrix</a></li>
|
||||
<li><a href="#org446ee23">1.3. Tensor</a></li>
|
||||
<li><a href="#orgc2c99cf">1.4. Reshaping</a>
|
||||
<li><a href="#orga1eddeb">1.1. Vector</a></li>
|
||||
<li><a href="#orgf089dce">1.2. Matrix</a></li>
|
||||
<li><a href="#org544b23d">1.3. Tensor</a></li>
|
||||
<li><a href="#org11bd0b7">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org77e86a3">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org177356d">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org53dd2af">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org919f0e6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5a85f3b">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd2283ef">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org7d5a61c">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org933278c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge93417e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org7fbd065">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf538d30">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org1aa0a13">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4cceba4">1.5. Access macros</a></li>
|
||||
<li><a href="#org4085d00">1.6. Set all elements</a>
|
||||
<li><a href="#org4f14fa8">1.5. Access macros</a></li>
|
||||
<li><a href="#orgecf2e28">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org615877e">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb0ac0fd">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgd2c6742">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org446851b">1.6.1. Vector</a></li>
|
||||
<li><a href="#org16e69bb">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org56d5bac">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4bfd43">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3bbc972">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ecf2e6">2. Matrix operations</a>
|
||||
<li><a href="#org27b2513">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb07e04d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd1dde90">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orga478516">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf8ae821">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org81c183d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org3603d71">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6df044a">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org3327512">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe1e1ba" class="outline-2">
|
||||
<h2 id="orgbe1e1ba">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbe1e1ba">
|
||||
<div id="outline-container-orgba8efc3" class="outline-2">
|
||||
<h2 id="orgba8efc3">-</h2>
|
||||
<div class="outline-text-2" id="text-orgba8efc3">
|
||||
<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-orgbcc05d5" class="outline-2">
|
||||
<h2 id="orgbcc05d5"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5a7c054" class="outline-2">
|
||||
<h2 id="org5a7c054"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7e3cc65" class="outline-3">
|
||||
<h3 id="org7e3cc65"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orga1eddeb" class="outline-3">
|
||||
<h3 id="orga1eddeb"><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-orgebfbaff" class="outline-3">
|
||||
<h3 id="orgebfbaff"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgf089dce" class="outline-3">
|
||||
<h3 id="orgf089dce"><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-org446ee23" class="outline-3">
|
||||
<h3 id="org446ee23"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org544b23d" class="outline-3">
|
||||
<h3 id="org544b23d"><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-orgc2c99cf" class="outline-3">
|
||||
<h3 id="orgc2c99cf"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org11bd0b7" class="outline-3">
|
||||
<h3 id="org11bd0b7"><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-org77e86a3" class="outline-4">
|
||||
<h4 id="org77e86a3"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org7d5a61c" class="outline-4">
|
||||
<h4 id="org7d5a61c"><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-org177356d" class="outline-4">
|
||||
<h4 id="org177356d"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org933278c" class="outline-4">
|
||||
<h4 id="org933278c"><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-org53dd2af" class="outline-4">
|
||||
<h4 id="org53dd2af"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orge93417e" class="outline-4">
|
||||
<h4 id="orge93417e"><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-org919f0e6" class="outline-4">
|
||||
<h4 id="org919f0e6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org7fbd065" class="outline-4">
|
||||
<h4 id="org7fbd065"><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-org5a85f3b" class="outline-4">
|
||||
<h4 id="org5a85f3b"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgf538d30" class="outline-4">
|
||||
<h4 id="orgf538d30"><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-orgd2283ef" class="outline-4">
|
||||
<h4 id="orgd2283ef"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org1aa0a13" class="outline-4">
|
||||
<h4 id="org1aa0a13"><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-org4cceba4" class="outline-3">
|
||||
<h3 id="org4cceba4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org4f14fa8" class="outline-3">
|
||||
<h3 id="org4f14fa8"><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-org4085d00" class="outline-3">
|
||||
<h3 id="org4085d00"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgecf2e28" class="outline-3">
|
||||
<h3 id="orgecf2e28"><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-org615877e" class="outline-4">
|
||||
<h4 id="org615877e"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org446851b" class="outline-4">
|
||||
<h4 id="org446851b"><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-orgb0ac0fd" class="outline-4">
|
||||
<h4 id="orgb0ac0fd"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org16e69bb" class="outline-4">
|
||||
<h4 id="org16e69bb"><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-orgd2c6742" class="outline-4">
|
||||
<h4 id="orgd2c6742"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org56d5bac" class="outline-4">
|
||||
<h4 id="org56d5bac"><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-orgb4bfd43" class="outline-3">
|
||||
<h3 id="orgb4bfd43"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org3bbc972" class="outline-3">
|
||||
<h3 id="org3bbc972"><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-org6ecf2e6" class="outline-2">
|
||||
<h2 id="org6ecf2e6"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org27b2513" class="outline-2">
|
||||
<h2 id="org27b2513"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb07e04d" class="outline-3">
|
||||
<h3 id="orgb07e04d"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org81c183d" class="outline-3">
|
||||
<h3 id="org81c183d"><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="org3237f93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7313d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1dde90" class="outline-3">
|
||||
<h3 id="orgd1dde90"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org3603d71" class="outline-3">
|
||||
<h3 id="org3603d71"><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="org7f0362c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7eedd7a" 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-orga478516" class="outline-3">
|
||||
<h3 id="orga478516"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6df044a" class="outline-3">
|
||||
<h3 id="org6df044a"><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="org8e4960b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6722363" 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-orgf8ae821" class="outline-3">
|
||||
<h3 id="orgf8ae821"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3327512" class="outline-3">
|
||||
<h3 id="org3327512"><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: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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="#orgfd98f30">1. Context handling</a>
|
||||
<li><a href="#org6e57b6e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org75cdf1e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd14c292">1.2. Creation</a></li>
|
||||
<li><a href="#org949694c">1.3. Locking</a></li>
|
||||
<li><a href="#org04b359c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org92019bb">1.5. Destroy</a></li>
|
||||
<li><a href="#orgd3e0a58">1.1. Data structure</a></li>
|
||||
<li><a href="#org27dfa67">1.2. Creation</a></li>
|
||||
<li><a href="#org9364be1">1.3. Locking</a></li>
|
||||
<li><a href="#org45b9750">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgba0e1f3">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd98f30" class="outline-2">
|
||||
<h2 id="orgfd98f30"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6e57b6e" class="outline-2">
|
||||
<h2 id="org6e57b6e"><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="orge013114"><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="org3ab1792"><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-org75cdf1e" class="outline-3">
|
||||
<h3 id="org75cdf1e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd3e0a58" class="outline-3">
|
||||
<h3 id="orgd3e0a58"><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="#orgd14c292"><code>qmckl_context_create</code></a> <a href="#org92019bb"><code>qmckl_context_destroy</code></a> and <a href="#org04b359c"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org27dfa67"><code>qmckl_context_create</code></a> <a href="#orgba0e1f3"><code>qmckl_context_destroy</code></a> and <a href="#org45b9750"><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-orgd14c292" class="outline-3">
|
||||
<h3 id="orgd14c292"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org27dfa67" class="outline-3">
|
||||
<h3 id="org27dfa67"><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-org949694c" class="outline-3">
|
||||
<h3 id="org949694c"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org9364be1" class="outline-3">
|
||||
<h3 id="org9364be1"><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-org04b359c" class="outline-3">
|
||||
<h3 id="org04b359c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org45b9750" class="outline-3">
|
||||
<h3 id="org45b9750"><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-org92019bb" class="outline-3">
|
||||
<h3 id="org92019bb"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgba0e1f3" class="outline-3">
|
||||
<h3 id="orgba0e1f3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#org8922294">1. Context</a>
|
||||
<li><a href="#org1bad272">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga69852b">1.1. Data structure</a></li>
|
||||
<li><a href="#org00004e2">1.2. Access functions</a></li>
|
||||
<li><a href="#org00e7937">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc7a5518">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgacc8818">1.5. Test</a></li>
|
||||
<li><a href="#org2ea7eeb">1.1. Data structure</a></li>
|
||||
<li><a href="#org8cd31d6">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc811d6c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb67a22d">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8bd67d0">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6da7611">2. Computation</a>
|
||||
<li><a href="#org622bb38">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd464e8c">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgfc40d7e">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdaa5a7">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd48090e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6542443">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org8696103">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5d300ab">2.1.5. Test</a></li>
|
||||
<li><a href="#orgeb1de4f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf6770c4">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7cc6384">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5899053">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb431302">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e3d6a7">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org0e1e04a">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9463805">2.2.1. Get</a></li>
|
||||
<li><a href="#org34378ef">2.2.2. Provide</a></li>
|
||||
<li><a href="#org433a15e">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdfcc17a">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgdd629f6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf3934b3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5265045">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org64e286d">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-org8922294" class="outline-2">
|
||||
<h2 id="org8922294"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1bad272" class="outline-2">
|
||||
<h2 id="org1bad272"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga69852b" class="outline-3">
|
||||
<h3 id="orga69852b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2ea7eeb" class="outline-3">
|
||||
<h3 id="org2ea7eeb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00004e2" class="outline-3">
|
||||
<h3 id="org00004e2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8cd31d6" class="outline-3">
|
||||
<h3 id="org8cd31d6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00e7937" class="outline-3">
|
||||
<h3 id="org00e7937"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc811d6c" class="outline-3">
|
||||
<h3 id="orgc811d6c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7a5518" class="outline-3">
|
||||
<h3 id="orgc7a5518"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgb67a22d" class="outline-3">
|
||||
<h3 id="orgb67a22d"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgacc8818" class="outline-3">
|
||||
<h3 id="orgacc8818"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8bd67d0" class="outline-3">
|
||||
<h3 id="org8bd67d0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6da7611" class="outline-2">
|
||||
<h2 id="org6da7611"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org622bb38" class="outline-2">
|
||||
<h2 id="org622bb38"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd464e8c" class="outline-3">
|
||||
<h3 id="orgd464e8c"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgfc40d7e" class="outline-3">
|
||||
<h3 id="orgfc40d7e"><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-orgbdaa5a7" class="outline-4">
|
||||
<h4 id="orgbdaa5a7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgeb1de4f" class="outline-4">
|
||||
<h4 id="orgeb1de4f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd48090e" class="outline-4">
|
||||
<h4 id="orgd48090e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf6770c4" class="outline-4">
|
||||
<h4 id="orgf6770c4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6542443" class="outline-4">
|
||||
<h4 id="org6542443"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7cc6384" class="outline-4">
|
||||
<h4 id="org7cc6384"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgece3353" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94e9f59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8696103" class="outline-4">
|
||||
<h4 id="org8696103"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org5899053" class="outline-4">
|
||||
<h4 id="org5899053"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgbf00dcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcab06f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d300ab" class="outline-4">
|
||||
<h4 id="org5d300ab"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb431302" class="outline-4">
|
||||
<h4 id="orgb431302"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e3d6a7" class="outline-3">
|
||||
<h3 id="org5e3d6a7"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org0e1e04a" class="outline-3">
|
||||
<h3 id="org0e1e04a"><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-org9463805" class="outline-4">
|
||||
<h4 id="org9463805"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdd629f6" class="outline-4">
|
||||
<h4 id="orgdd629f6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34378ef" class="outline-4">
|
||||
<h4 id="org34378ef"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf3934b3" class="outline-4">
|
||||
<h4 id="orgf3934b3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org433a15e" class="outline-4">
|
||||
<h4 id="org433a15e"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5265045" class="outline-4">
|
||||
<h4 id="org5265045"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9c66765" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7169f33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfcc17a" class="outline-4">
|
||||
<h4 id="orgdfcc17a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org64e286d" class="outline-4">
|
||||
<h4 id="org64e286d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org2b7c831" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37b6610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#org8a2717e">1. Squared distance</a>
|
||||
<li><a href="#org75d9244">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgacb7793">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8abff58">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org444e777">1.1.1. Performance</a></li>
|
||||
<li><a href="#orga984882">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd958615">2. Distance</a>
|
||||
<li><a href="#org1ff9096">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd0b0f1">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgc9cde4b">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga0fc0db">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org26bb762">2.1.2. C header</a></li>
|
||||
<li><a href="#org0d1b055">2.1.3. Source</a></li>
|
||||
<li><a href="#orga3b8cf1">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgde226e8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org96c5c13">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd56030d">2.1.3. Source</a></li>
|
||||
<li><a href="#org1602ff0">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18ece54">3. Rescaled Distance</a>
|
||||
<li><a href="#org3e551cf">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf27a725">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org390cfc1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcdec0bb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb7b1674">3.1.2. C header</a></li>
|
||||
<li><a href="#orga763a09">3.1.3. Source</a></li>
|
||||
<li><a href="#org93737c4">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgd982efc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3ed79fa">3.1.2. C header</a></li>
|
||||
<li><a href="#org3fad900">3.1.3. Source</a></li>
|
||||
<li><a href="#orgff7525b">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org217c295">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org02b2aef">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0b19b9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org8e09271">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a2717e" class="outline-2">
|
||||
<h2 id="org8a2717e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org75d9244" class="outline-2">
|
||||
<h2 id="org75d9244"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgacb7793" class="outline-3">
|
||||
<h3 id="orgacb7793"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8abff58" class="outline-3">
|
||||
<h3 id="org8abff58"><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="org8990fc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97b6bfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org444e777" class="outline-4">
|
||||
<h4 id="org444e777"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orga984882" class="outline-4">
|
||||
<h4 id="orga984882"><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-orgd958615" class="outline-2">
|
||||
<h2 id="orgd958615"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org1ff9096" class="outline-2">
|
||||
<h2 id="org1ff9096"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfd0b0f1" class="outline-3">
|
||||
<h3 id="orgfd0b0f1"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgc9cde4b" class="outline-3">
|
||||
<h3 id="orgc9cde4b"><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="org909fe31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac3eba0" 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-orga0fc0db" class="outline-4">
|
||||
<h4 id="orga0fc0db"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgde226e8" class="outline-4">
|
||||
<h4 id="orgde226e8"><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-org26bb762" class="outline-4">
|
||||
<h4 id="org26bb762"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org96c5c13" class="outline-4">
|
||||
<h4 id="org96c5c13"><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-org0d1b055" class="outline-4">
|
||||
<h4 id="org0d1b055"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd56030d" class="outline-4">
|
||||
<h4 id="orgd56030d"><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-orga3b8cf1" class="outline-4">
|
||||
<h4 id="orga3b8cf1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1602ff0" class="outline-4">
|
||||
<h4 id="org1602ff0"><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-org18ece54" class="outline-2">
|
||||
<h2 id="org18ece54"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org3e551cf" class="outline-2">
|
||||
<h2 id="org3e551cf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf27a725" class="outline-3">
|
||||
<h3 id="orgf27a725"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org390cfc1" class="outline-3">
|
||||
<h3 id="org390cfc1"><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="org882e213" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a90cce" 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-orgcdec0bb" class="outline-4">
|
||||
<h4 id="orgcdec0bb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd982efc" class="outline-4">
|
||||
<h4 id="orgd982efc"><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-orgb7b1674" class="outline-4">
|
||||
<h4 id="orgb7b1674"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3ed79fa" class="outline-4">
|
||||
<h4 id="org3ed79fa"><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-orga763a09" class="outline-4">
|
||||
<h4 id="orga763a09"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3fad900" class="outline-4">
|
||||
<h4 id="org3fad900"><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-org93737c4" class="outline-4">
|
||||
<h4 id="org93737c4"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgff7525b" class="outline-4">
|
||||
<h4 id="orgff7525b"><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-org217c295" class="outline-2">
|
||||
<h2 id="org217c295"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org02b2aef" class="outline-2">
|
||||
<h2 id="org02b2aef"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd0b19b9" class="outline-3">
|
||||
<h3 id="orgd0b19b9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org8e09271" class="outline-3">
|
||||
<h3 id="org8e09271"><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="orgedf1aca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d27e21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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="#org9a25d28">1. Context</a>
|
||||
<li><a href="#orgbb4a09c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org68b9509">1.1. Data structure</a></li>
|
||||
<li><a href="#org998a74b">1.2. Access functions</a>
|
||||
<li><a href="#org2c51fb7">1.1. Data structure</a></li>
|
||||
<li><a href="#org700b0b1">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2c49086">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org198cd28">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org170b56b">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org16aad57">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orge9f006f">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org21569c6">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org9f3dcb8">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgd52fde5">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b31226">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org76008e8">1.4. Test</a></li>
|
||||
<li><a href="#org5cadfaa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8201f8d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4c24be">2. Computation</a>
|
||||
<li><a href="#orgc9afb18">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6097a6f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga6404e5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgac8249e">2.1.1. Get</a></li>
|
||||
<li><a href="#orga868767">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd52e0dc">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd6f0781">2.1.1. Get</a></li>
|
||||
<li><a href="#org15d9c73">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6baac56">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org739a23a">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgfe65a11">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb296fbb">2.2.1. Get</a></li>
|
||||
<li><a href="#org9879128">2.2.2. Compute</a></li>
|
||||
<li><a href="#org73b078e">2.2.3. Test</a></li>
|
||||
<li><a href="#org1b9fc06">2.2.1. Get</a></li>
|
||||
<li><a href="#org7790b37">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga6b3782">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ac8ef7">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgd4d44b7">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd74a4f0">2.3.1. Get</a></li>
|
||||
<li><a href="#org616e5a3">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3b4790b">2.3.3. Test</a></li>
|
||||
<li><a href="#orge0e8d39">2.3.1. Get</a></li>
|
||||
<li><a href="#org63fdd12">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9b2c84f">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60db2cf">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org8b4343f">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org5eb555b">2.4.1. Get</a></li>
|
||||
<li><a href="#org3d8bb1c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org666f4de">2.4.3. Test</a></li>
|
||||
<li><a href="#orgddd218a">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfbfb3bc">2.4.2. Compute</a></li>
|
||||
<li><a href="#org566d551">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org510ff72">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org3b8de61">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf95df2">2.5.1. Get</a></li>
|
||||
<li><a href="#org6d678b8">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb310a61">2.5.3. Test</a></li>
|
||||
<li><a href="#org39e99f6">2.5.1. Get</a></li>
|
||||
<li><a href="#org6a55680">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgd105791">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25c2c0e">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org89fa69d">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org63f8289">2.6.1. Get</a></li>
|
||||
<li><a href="#org361b1d9">2.6.2. Compute</a></li>
|
||||
<li><a href="#orga08bea7">2.6.3. Test</a></li>
|
||||
<li><a href="#orgb8ff10c">2.6.1. Get</a></li>
|
||||
<li><a href="#org7e6286e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org87119c8">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89d9e86">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org075b65c">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd984227">2.7.1. Get</a></li>
|
||||
<li><a href="#orgb7cbfb1">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgebf37ad">2.7.3. Test</a></li>
|
||||
<li><a href="#org86608cf">2.7.1. Get</a></li>
|
||||
<li><a href="#org90dd8a0">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgac4fcbf">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc35d0f4">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org8616a43">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb28d0a">2.8.1. Get</a></li>
|
||||
<li><a href="#org95b07f4">2.8.2. Compute</a></li>
|
||||
<li><a href="#org433e235">2.8.3. Test</a></li>
|
||||
<li><a href="#org8db0ce2">2.8.1. Get</a></li>
|
||||
<li><a href="#orgf5bdebe">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgc674adf">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b693d4">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org42d17e2">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a25d28" class="outline-2">
|
||||
<h2 id="org9a25d28"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbb4a09c" class="outline-2">
|
||||
<h2 id="orgbb4a09c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -615,8 +615,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68b9509" class="outline-3">
|
||||
<h3 id="org68b9509"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2c51fb7" class="outline-3">
|
||||
<h3 id="org2c51fb7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -699,8 +699,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org998a74b" class="outline-3">
|
||||
<h3 id="org998a74b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org700b0b1" class="outline-3">
|
||||
<h3 id="org700b0b1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -712,12 +712,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c49086" class="outline-4">
|
||||
<h4 id="org2c49086"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orge9f006f" class="outline-4">
|
||||
<h4 id="orge9f006f"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org198cd28" class="outline-4">
|
||||
<h4 id="org198cd28"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org21569c6" class="outline-4">
|
||||
<h4 id="org21569c6"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -726,12 +726,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org170b56b" class="outline-4">
|
||||
<h4 id="org170b56b"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org9f3dcb8" class="outline-4">
|
||||
<h4 id="org9f3dcb8"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16aad57" class="outline-4">
|
||||
<h4 id="org16aad57"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgd52fde5" class="outline-4">
|
||||
<h4 id="orgd52fde5"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -781,8 +781,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b31226" class="outline-3">
|
||||
<h3 id="org2b31226"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5cadfaa" class="outline-3">
|
||||
<h3 id="org5cadfaa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -862,8 +862,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76008e8" class="outline-3">
|
||||
<h3 id="org76008e8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8201f8d" class="outline-3">
|
||||
<h3 id="org8201f8d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -968,8 +968,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4c24be" class="outline-2">
|
||||
<h2 id="orgb4c24be"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc9afb18" class="outline-2">
|
||||
<h2 id="orgc9afb18"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -982,12 +982,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6097a6f" class="outline-3">
|
||||
<h3 id="org6097a6f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga6404e5" class="outline-3">
|
||||
<h3 id="orga6404e5"><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-orgac8249e" class="outline-4">
|
||||
<h4 id="orgac8249e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd6f0781" class="outline-4">
|
||||
<h4 id="orgd6f0781"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -996,10 +996,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga868767" class="outline-4">
|
||||
<h4 id="orga868767"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org15d9c73" class="outline-4">
|
||||
<h4 id="org15d9c73"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5433c58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9235550" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1104,8 +1104,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd52e0dc" class="outline-4">
|
||||
<h4 id="orgd52e0dc"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org6baac56" class="outline-4">
|
||||
<h4 id="org6baac56"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1139,8 +1139,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org739a23a" class="outline-3">
|
||||
<h3 id="org739a23a"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgfe65a11" class="outline-3">
|
||||
<h3 id="orgfe65a11"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1158,8 +1158,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb296fbb" class="outline-4">
|
||||
<h4 id="orgb296fbb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1b9fc06" class="outline-4">
|
||||
<h4 id="org1b9fc06"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1168,10 +1168,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9879128" class="outline-4">
|
||||
<h4 id="org9879128"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7790b37" class="outline-4">
|
||||
<h4 id="org7790b37"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8313d7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org696510e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1284,8 +1284,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73b078e" class="outline-4">
|
||||
<h4 id="org73b078e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga6b3782" class="outline-4">
|
||||
<h4 id="orga6b3782"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1319,8 +1319,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ac8ef7" class="outline-3">
|
||||
<h3 id="org3ac8ef7"><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-orgd4d44b7" class="outline-3">
|
||||
<h3 id="orgd4d44b7"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1332,8 +1332,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd74a4f0" class="outline-4">
|
||||
<h4 id="orgd74a4f0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge0e8d39" class="outline-4">
|
||||
<h4 id="orge0e8d39"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1342,10 +1342,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org616e5a3" class="outline-4">
|
||||
<h4 id="org616e5a3"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org63fdd12" class="outline-4">
|
||||
<h4 id="org63fdd12"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgf471707" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bee692" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1458,8 +1458,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b4790b" class="outline-4">
|
||||
<h4 id="org3b4790b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9b2c84f" class="outline-4">
|
||||
<h4 id="org9b2c84f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1494,8 +1494,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60db2cf" class="outline-3">
|
||||
<h3 id="org60db2cf"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org8b4343f" class="outline-3">
|
||||
<h3 id="org8b4343f"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1513,8 +1513,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5eb555b" class="outline-4">
|
||||
<h4 id="org5eb555b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgddd218a" class="outline-4">
|
||||
<h4 id="orgddd218a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1523,10 +1523,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d8bb1c" class="outline-4">
|
||||
<h4 id="org3d8bb1c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfbfb3bc" class="outline-4">
|
||||
<h4 id="orgfbfb3bc"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org947fc76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org921745a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org666f4de" class="outline-4">
|
||||
<h4 id="org666f4de"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org566d551" class="outline-4">
|
||||
<h4 id="org566d551"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1655,12 +1655,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org510ff72" class="outline-3">
|
||||
<h3 id="org510ff72"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org3b8de61" class="outline-3">
|
||||
<h3 id="org3b8de61"><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-orgcf95df2" class="outline-4">
|
||||
<h4 id="orgcf95df2"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org39e99f6" class="outline-4">
|
||||
<h4 id="org39e99f6"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1669,10 +1669,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d678b8" class="outline-4">
|
||||
<h4 id="org6d678b8"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org6a55680" class="outline-4">
|
||||
<h4 id="org6a55680"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org1b71a0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org968e043" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1797,8 +1797,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb310a61" class="outline-4">
|
||||
<h4 id="orgb310a61"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgd105791" class="outline-4">
|
||||
<h4 id="orgd105791"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1846,8 +1846,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25c2c0e" class="outline-3">
|
||||
<h3 id="org25c2c0e"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org89fa69d" class="outline-3">
|
||||
<h3 id="org89fa69d"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1865,8 +1865,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63f8289" class="outline-4">
|
||||
<h4 id="org63f8289"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgb8ff10c" class="outline-4">
|
||||
<h4 id="orgb8ff10c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1876,10 +1876,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org361b1d9" class="outline-4">
|
||||
<h4 id="org361b1d9"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e6286e" class="outline-4">
|
||||
<h4 id="org7e6286e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org489a7a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf95ed37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2019,8 +2019,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga08bea7" class="outline-4">
|
||||
<h4 id="orga08bea7"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org87119c8" class="outline-4">
|
||||
<h4 id="org87119c8"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2058,8 +2058,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89d9e86" class="outline-3">
|
||||
<h3 id="org89d9e86"><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-org075b65c" class="outline-3">
|
||||
<h3 id="org075b65c"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2071,8 +2071,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd984227" class="outline-4">
|
||||
<h4 id="orgd984227"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org86608cf" class="outline-4">
|
||||
<h4 id="org86608cf"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2081,10 +2081,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7cbfb1" class="outline-4">
|
||||
<h4 id="orgb7cbfb1"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org90dd8a0" class="outline-4">
|
||||
<h4 id="org90dd8a0"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org218c41a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53be33e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2225,8 +2225,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebf37ad" class="outline-4">
|
||||
<h4 id="orgebf37ad"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgac4fcbf" class="outline-4">
|
||||
<h4 id="orgac4fcbf"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2269,8 +2269,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc35d0f4" class="outline-3">
|
||||
<h3 id="orgc35d0f4"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org8616a43" class="outline-3">
|
||||
<h3 id="org8616a43"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2288,8 +2288,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb28d0a" class="outline-4">
|
||||
<h4 id="orgfb28d0a"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org8db0ce2" class="outline-4">
|
||||
<h4 id="org8db0ce2"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -2298,10 +2298,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95b07f4" class="outline-4">
|
||||
<h4 id="org95b07f4"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf5bdebe" class="outline-4">
|
||||
<h4 id="orgf5bdebe"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org68a62a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9171046" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2435,8 +2435,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org433e235" class="outline-4">
|
||||
<h4 id="org433e235"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgc674adf" class="outline-4">
|
||||
<h4 id="orgc674adf"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -2449,14 +2449,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b693d4" class="outline-3">
|
||||
<h3 id="org0b693d4"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org42d17e2" class="outline-3">
|
||||
<h3 id="org42d17e2"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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>
|
||||
@ -311,20 +311,20 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6b1a170">-</a></li>
|
||||
<li><a href="#org0518354">1. Decoding errors</a></li>
|
||||
<li><a href="#org91b0e5a">2. Data structure in context</a></li>
|
||||
<li><a href="#orgdfc3a17">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5c19100">4. Get the error</a></li>
|
||||
<li><a href="#orgf65bd6d">5. Failing</a></li>
|
||||
<li><a href="#orga00f9e9">6. Last error</a></li>
|
||||
<li><a href="#org899baf3">-</a></li>
|
||||
<li><a href="#org5a013ee">1. Decoding errors</a></li>
|
||||
<li><a href="#org4594f05">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf3d0907">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9b0bfba">4. Get the error</a></li>
|
||||
<li><a href="#org423dbdb">5. Failing</a></li>
|
||||
<li><a href="#org6895b17">6. Last error</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b1a170" class="outline-2">
|
||||
<h2 id="org6b1a170">-</h2>
|
||||
<div class="outline-text-2" id="text-org6b1a170">
|
||||
<div id="outline-container-org899baf3" class="outline-2">
|
||||
<h2 id="org899baf3">-</h2>
|
||||
<div class="outline-text-2" id="text-org899baf3">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -335,7 +335,7 @@ 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="orge707aa1"><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="orgc58c609"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -352,7 +352,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org8b8294e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org290787e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -560,8 +560,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0518354" class="outline-2">
|
||||
<h2 id="org0518354"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org5a013ee" class="outline-2">
|
||||
<h2 id="org5a013ee"><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
|
||||
@ -579,8 +579,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org91b0e5a" class="outline-2">
|
||||
<h2 id="org91b0e5a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org4594f05" class="outline-2">
|
||||
<h2 id="org4594f05"><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
|
||||
@ -603,8 +603,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfc3a17" class="outline-2">
|
||||
<h2 id="orgdfc3a17"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgf3d0907" class="outline-2">
|
||||
<h2 id="orgf3d0907"><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>.
|
||||
@ -623,8 +623,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5c19100" class="outline-2">
|
||||
<h2 id="org5c19100"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org9b0bfba" class="outline-2">
|
||||
<h2 id="org9b0bfba"><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
|
||||
@ -643,8 +643,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf65bd6d" class="outline-2">
|
||||
<h2 id="orgf65bd6d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org423dbdb" class="outline-2">
|
||||
<h2 id="org423dbdb"><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
|
||||
@ -681,8 +681,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga00f9e9" class="outline-2">
|
||||
<h2 id="orga00f9e9"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org6895b17" class="outline-2">
|
||||
<h2 id="org6895b17"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -698,7 +698,7 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#org7b46e0f">1. Python</a>
|
||||
<li><a href="#orgd5e351b">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgc738996">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org5b662a9">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67dc74f">2. Fortran</a>
|
||||
<li><a href="#org90a6796">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org83ed101">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8b0c2e7">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgbccc2ec">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgadee081">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b46e0f" class="outline-2">
|
||||
<h2 id="org7b46e0f"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgd5e351b" class="outline-2">
|
||||
<h2 id="orgd5e351b"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc738996" class="outline-3">
|
||||
<h3 id="orgc738996"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org5b662a9" class="outline-3">
|
||||
<h3 id="org5b662a9"><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-org67dc74f" class="outline-2">
|
||||
<h2 id="org67dc74f"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org90a6796" class="outline-2">
|
||||
<h2 id="org90a6796"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org83ed101" class="outline-3">
|
||||
<h3 id="org83ed101"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgbccc2ec" class="outline-3">
|
||||
<h3 id="orgbccc2ec"><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="orgbf8c2ff"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org370a738"><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-org8b0c2e7" class="outline-3">
|
||||
<h3 id="org8b0c2e7"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgadee081" class="outline-3">
|
||||
<h3 id="orgadee081"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#org5b16385">1. Introduction</a></li>
|
||||
<li><a href="#orgf41d098">2. Context</a>
|
||||
<li><a href="#org4d1e5e9">1. Introduction</a></li>
|
||||
<li><a href="#orgdf2af37">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org14bb8c7">2.1. Data structure</a></li>
|
||||
<li><a href="#orgec6bc6c">2.2. Access functions</a></li>
|
||||
<li><a href="#org2645009">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orge078794">2.4. Test</a></li>
|
||||
<li><a href="#orga8dc9b3">2.1. Data structure</a></li>
|
||||
<li><a href="#org02bee83">2.2. Access functions</a></li>
|
||||
<li><a href="#orgf64c2be">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org972c94c">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org210ab61">3. Computation</a>
|
||||
<li><a href="#org2e14d23">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org420b0d6">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgbd7b29d">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org394c07f">3.1.1. Get</a></li>
|
||||
<li><a href="#orgec807c2">3.1.2. Compute</a></li>
|
||||
<li><a href="#org1ae33a7">3.1.3. Test</a></li>
|
||||
<li><a href="#orgc0e9087">3.1.1. Get</a></li>
|
||||
<li><a href="#orgabaabc7">3.1.2. Compute</a></li>
|
||||
<li><a href="#org0f4d91c">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8392c7e">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org8fbc2b1">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org24119ed">3.2.1. Get</a></li>
|
||||
<li><a href="#orgd19579c">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgbe63954">3.2.3. Test</a></li>
|
||||
<li><a href="#orga4b25ae">3.2.1. Get</a></li>
|
||||
<li><a href="#orgee97447">3.2.2. Compute</a></li>
|
||||
<li><a href="#orga036170">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org140ce01">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org0245b69">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge83f3ac">3.3.1. Get</a></li>
|
||||
<li><a href="#org1713dec">3.3.2. Compute</a></li>
|
||||
<li><a href="#org472ebce">3.3.3. Test</a></li>
|
||||
<li><a href="#orga615860">3.3.1. Get</a></li>
|
||||
<li><a href="#orgf1b8108">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgd57d623">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5dbb7de">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgbb044d4">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org785da5d">3.4.1. Get</a></li>
|
||||
<li><a href="#org6824485">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgcbfe8dc">3.4.3. Test</a></li>
|
||||
<li><a href="#org34c4b83">3.4.1. Get</a></li>
|
||||
<li><a href="#org3c5d4ec">3.4.2. Compute</a></li>
|
||||
<li><a href="#org2974315">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7eb8d8e">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org1f47b42">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7983207">3.5.1. Get</a></li>
|
||||
<li><a href="#org40d44b0">3.5.2. Compute</a></li>
|
||||
<li><a href="#orge840786">3.5.3. Test</a></li>
|
||||
<li><a href="#orgc065fa5">3.5.1. Get</a></li>
|
||||
<li><a href="#org849a275">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgf6a0a21">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org857e640">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org0f58bfb">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org34c3450">3.6.1. Get</a></li>
|
||||
<li><a href="#org934d603">3.6.2. Compute</a></li>
|
||||
<li><a href="#org0aec18e">3.6.3. Test</a></li>
|
||||
<li><a href="#orgd2b4786">3.6.1. Get</a></li>
|
||||
<li><a href="#orgdb7d780">3.6.2. Compute</a></li>
|
||||
<li><a href="#org778960e">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1bb0bc">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org26b9cca">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org95a750b">3.7.1. Get</a></li>
|
||||
<li><a href="#orga927e8c">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgddeac19">3.7.3. Test</a></li>
|
||||
<li><a href="#org98ad5bb">3.7.1. Get</a></li>
|
||||
<li><a href="#orgcbca714">3.7.2. Compute</a></li>
|
||||
<li><a href="#org91308da">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52cfd6f">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org7e5d969">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org2ad7096">3.8.1. Get</a></li>
|
||||
<li><a href="#orge4e6f88">3.8.2. Compute</a></li>
|
||||
<li><a href="#org608d6c9">3.8.3. Test</a></li>
|
||||
<li><a href="#orgc67d2b6">3.8.1. Get</a></li>
|
||||
<li><a href="#org72996ae">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgd104823">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org973cbe9">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgbecc5a4">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf494d42">3.9.1. Get</a></li>
|
||||
<li><a href="#org0a362d4">3.9.2. Compute</a></li>
|
||||
<li><a href="#org4b40bbd">3.9.3. Test</a></li>
|
||||
<li><a href="#orgf054f75">3.9.1. Get</a></li>
|
||||
<li><a href="#org72cb9b3">3.9.2. Compute</a></li>
|
||||
<li><a href="#org0f979c3">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge323870">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgd1d32e4">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org23ba4b3">3.10.1. Get</a></li>
|
||||
<li><a href="#org7e2918e">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org8182ca5">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgd8d9fa3">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgf03a4a9">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org1a3f048">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org68ade7b">3.10.7. Test</a></li>
|
||||
<li><a href="#org860aa92">3.10.1. Get</a></li>
|
||||
<li><a href="#orgd8c98da">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgad684da">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org0e1f004">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org827b804">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org902beaf">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org0c74b3b">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9701237">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgd165e48">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2ea189">3.11.1. Get</a></li>
|
||||
<li><a href="#org5ec8946">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org40baf6c">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8d308b8">3.11.4. Test</a></li>
|
||||
<li><a href="#orgaa2ab10">3.11.1. Get</a></li>
|
||||
<li><a href="#orgea97c8e">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org044475e">3.11.3. Compute</a></li>
|
||||
<li><a href="#org69776d1">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c50d49">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org47b8e58">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org3d34419">3.12.1. Get</a></li>
|
||||
<li><a href="#org5d7a97d">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orge175a91">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgcfdfa67">3.12.4. Test</a></li>
|
||||
<li><a href="#org519457f">3.12.1. Get</a></li>
|
||||
<li><a href="#org1da5d52">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org9a56952">3.12.3. Compute</a></li>
|
||||
<li><a href="#org55a0ce1">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-org5b16385" class="outline-2">
|
||||
<h2 id="org5b16385"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org4d1e5e9" class="outline-2">
|
||||
<h2 id="org4d1e5e9"><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-orgf41d098" class="outline-2">
|
||||
<h2 id="orgf41d098"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgdf2af37" class="outline-2">
|
||||
<h2 id="orgdf2af37"><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="org50f0238" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1efe650" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -820,8 +820,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14bb8c7" class="outline-3">
|
||||
<h3 id="org14bb8c7"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga8dc9b3" class="outline-3">
|
||||
<h3 id="orga8dc9b3"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||
@ -912,8 +912,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec6bc6c" class="outline-3">
|
||||
<h3 id="orgec6bc6c"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org02bee83" class="outline-3">
|
||||
<h3 id="org02bee83"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -933,8 +933,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2645009" class="outline-3">
|
||||
<h3 id="org2645009"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf64c2be" class="outline-3">
|
||||
<h3 id="orgf64c2be"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -959,8 +959,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge078794" class="outline-3">
|
||||
<h3 id="orge078794"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org972c94c" class="outline-3">
|
||||
<h3 id="org972c94c"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1092,8 +1092,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org210ab61" class="outline-2">
|
||||
<h2 id="org210ab61"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org2e14d23" class="outline-2">
|
||||
<h2 id="org2e14d23"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1106,8 +1106,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org420b0d6" class="outline-3">
|
||||
<h3 id="org420b0d6"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgbd7b29d" class="outline-3">
|
||||
<h3 id="orgbd7b29d"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1122,8 +1122,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org394c07f" class="outline-4">
|
||||
<h4 id="org394c07f"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc0e9087" class="outline-4">
|
||||
<h4 id="orgc0e9087"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1135,10 +1135,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec807c2" class="outline-4">
|
||||
<h4 id="orgec807c2"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgabaabc7" class="outline-4">
|
||||
<h4 id="orgabaabc7"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org9e8c02b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadbd2a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1274,8 +1274,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ae33a7" class="outline-4">
|
||||
<h4 id="org1ae33a7"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0f4d91c" class="outline-4">
|
||||
<h4 id="org0f4d91c"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1326,8 +1326,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8392c7e" class="outline-3">
|
||||
<h3 id="org8392c7e"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org8fbc2b1" class="outline-3">
|
||||
<h3 id="org8fbc2b1"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1342,8 +1342,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org24119ed" class="outline-4">
|
||||
<h4 id="org24119ed"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga4b25ae" class="outline-4">
|
||||
<h4 id="orga4b25ae"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1355,10 +1355,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd19579c" class="outline-4">
|
||||
<h4 id="orgd19579c"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgee97447" class="outline-4">
|
||||
<h4 id="orgee97447"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orge92b91e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8eb522" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1585,8 +1585,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe63954" class="outline-4">
|
||||
<h4 id="orgbe63954"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga036170" class="outline-4">
|
||||
<h4 id="orga036170"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1604,8 +1604,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org140ce01" class="outline-3">
|
||||
<h3 id="org140ce01"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org0245b69" class="outline-3">
|
||||
<h3 id="org0245b69"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1620,8 +1620,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge83f3ac" class="outline-4">
|
||||
<h4 id="orge83f3ac"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga615860" class="outline-4">
|
||||
<h4 id="orga615860"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1633,10 +1633,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1713dec" class="outline-4">
|
||||
<h4 id="org1713dec"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf1b8108" class="outline-4">
|
||||
<h4 id="orgf1b8108"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org61df7db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga844703" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1998,8 +1998,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org472ebce" class="outline-4">
|
||||
<h4 id="org472ebce"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd57d623" class="outline-4">
|
||||
<h4 id="orgd57d623"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2020,8 +2020,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dbb7de" class="outline-3">
|
||||
<h3 id="org5dbb7de"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgbb044d4" class="outline-3">
|
||||
<h3 id="orgbb044d4"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -2036,8 +2036,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org785da5d" class="outline-4">
|
||||
<h4 id="org785da5d"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org34c4b83" class="outline-4">
|
||||
<h4 id="org34c4b83"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2049,10 +2049,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6824485" class="outline-4">
|
||||
<h4 id="org6824485"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org3c5d4ec" class="outline-4">
|
||||
<h4 id="org3c5d4ec"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org921e2f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32a3160" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2305,8 +2305,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbfe8dc" class="outline-4">
|
||||
<h4 id="orgcbfe8dc"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org2974315" class="outline-4">
|
||||
<h4 id="org2974315"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2324,8 +2324,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7eb8d8e" class="outline-3">
|
||||
<h3 id="org7eb8d8e"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org1f47b42" class="outline-3">
|
||||
<h3 id="org1f47b42"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2338,8 +2338,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7983207" class="outline-4">
|
||||
<h4 id="org7983207"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgc065fa5" class="outline-4">
|
||||
<h4 id="orgc065fa5"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2351,10 +2351,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40d44b0" class="outline-4">
|
||||
<h4 id="org40d44b0"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org849a275" class="outline-4">
|
||||
<h4 id="org849a275"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org2de55e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b7b526" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2559,8 +2559,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge840786" class="outline-4">
|
||||
<h4 id="orge840786"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgf6a0a21" class="outline-4">
|
||||
<h4 id="orgf6a0a21"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2582,8 +2582,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org857e640" class="outline-3">
|
||||
<h3 id="org857e640"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org0f58bfb" class="outline-3">
|
||||
<h3 id="org0f58bfb"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2601,8 +2601,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34c3450" class="outline-4">
|
||||
<h4 id="org34c3450"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgd2b4786" class="outline-4">
|
||||
<h4 id="orgd2b4786"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2614,10 +2614,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org934d603" class="outline-4">
|
||||
<h4 id="org934d603"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdb7d780" class="outline-4">
|
||||
<h4 id="orgdb7d780"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgd51f3bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7cfc5de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2946,8 +2946,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0aec18e" class="outline-4">
|
||||
<h4 id="org0aec18e"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org778960e" class="outline-4">
|
||||
<h4 id="org778960e"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2969,8 +2969,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1bb0bc" class="outline-3">
|
||||
<h3 id="orgd1bb0bc"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org26b9cca" class="outline-3">
|
||||
<h3 id="org26b9cca"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2985,8 +2985,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org95a750b" class="outline-4">
|
||||
<h4 id="org95a750b"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org98ad5bb" class="outline-4">
|
||||
<h4 id="org98ad5bb"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2998,10 +2998,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga927e8c" class="outline-4">
|
||||
<h4 id="orga927e8c"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcbca714" class="outline-4">
|
||||
<h4 id="orgcbca714"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org1a50d33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfd8c25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3179,8 +3179,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddeac19" class="outline-4">
|
||||
<h4 id="orgddeac19"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org91308da" class="outline-4">
|
||||
<h4 id="org91308da"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3202,8 +3202,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52cfd6f" class="outline-3">
|
||||
<h3 id="org52cfd6f"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org7e5d969" class="outline-3">
|
||||
<h3 id="org7e5d969"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -3221,8 +3221,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ad7096" class="outline-4">
|
||||
<h4 id="org2ad7096"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgc67d2b6" class="outline-4">
|
||||
<h4 id="orgc67d2b6"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3234,10 +3234,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4e6f88" class="outline-4">
|
||||
<h4 id="orge4e6f88"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org72996ae" class="outline-4">
|
||||
<h4 id="org72996ae"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org400650f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43afcdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3454,8 +3454,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org608d6c9" class="outline-4">
|
||||
<h4 id="org608d6c9"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgd104823" class="outline-4">
|
||||
<h4 id="orgd104823"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3477,8 +3477,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org973cbe9" class="outline-3">
|
||||
<h3 id="org973cbe9"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgbecc5a4" class="outline-3">
|
||||
<h3 id="orgbecc5a4"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3487,8 +3487,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf494d42" class="outline-4">
|
||||
<h4 id="orgf494d42"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgf054f75" class="outline-4">
|
||||
<h4 id="orgf054f75"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3500,10 +3500,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a362d4" class="outline-4">
|
||||
<h4 id="org0a362d4"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org72cb9b3" class="outline-4">
|
||||
<h4 id="org72cb9b3"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org75eb167" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga095e89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3703,8 +3703,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b40bbd" class="outline-4">
|
||||
<h4 id="org4b40bbd"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org0f979c3" class="outline-4">
|
||||
<h4 id="org0f979c3"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3727,8 +3727,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge323870" class="outline-3">
|
||||
<h3 id="orge323870"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgd1d32e4" class="outline-3">
|
||||
<h3 id="orgd1d32e4"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3737,8 +3737,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23ba4b3" class="outline-4">
|
||||
<h4 id="org23ba4b3"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org860aa92" class="outline-4">
|
||||
<h4 id="org860aa92"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3751,10 +3751,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2918e" class="outline-4">
|
||||
<h4 id="org7e2918e"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgd8c98da" class="outline-4">
|
||||
<h4 id="orgd8c98da"><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="org99de0d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3be19b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3882,10 +3882,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8182ca5" class="outline-4">
|
||||
<h4 id="org8182ca5"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgad684da" class="outline-4">
|
||||
<h4 id="orgad684da"><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="org15e6e87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3925775" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4090,10 +4090,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgd8d9fa3" class="outline-4">
|
||||
<h4 id="orgd8d9fa3"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org0e1f004" class="outline-4">
|
||||
<h4 id="org0e1f004"><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="org506a205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81b7f3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4249,10 +4249,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf03a4a9" class="outline-4">
|
||||
<h4 id="orgf03a4a9"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org827b804" class="outline-4">
|
||||
<h4 id="org827b804"><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="org51983be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebed43d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4435,10 +4435,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1a3f048" class="outline-4">
|
||||
<h4 id="org1a3f048"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org902beaf" class="outline-4">
|
||||
<h4 id="org902beaf"><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="orgf97c731" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd8dd2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4611,8 +4611,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68ade7b" class="outline-4">
|
||||
<h4 id="org68ade7b"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org0c74b3b" class="outline-4">
|
||||
<h4 id="org0c74b3b"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -4634,8 +4634,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9701237" class="outline-3">
|
||||
<h3 id="org9701237"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgd165e48" class="outline-3">
|
||||
<h3 id="orgd165e48"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4647,8 +4647,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2ea189" class="outline-4">
|
||||
<h4 id="orgd2ea189"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgaa2ab10" class="outline-4">
|
||||
<h4 id="orgaa2ab10"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4660,10 +4660,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ec8946" class="outline-4">
|
||||
<h4 id="org5ec8946"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgea97c8e" class="outline-4">
|
||||
<h4 id="orgea97c8e"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgf7f4f55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce12239" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4844,10 +4844,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40baf6c" class="outline-4">
|
||||
<h4 id="org40baf6c"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org044475e" class="outline-4">
|
||||
<h4 id="org044475e"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org04b43cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e3e722" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5021,8 +5021,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d308b8" class="outline-4">
|
||||
<h4 id="org8d308b8"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org69776d1" class="outline-4">
|
||||
<h4 id="org69776d1"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5038,8 +5038,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c50d49" class="outline-3">
|
||||
<h3 id="org7c50d49"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org47b8e58" class="outline-3">
|
||||
<h3 id="org47b8e58"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -5051,8 +5051,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d34419" class="outline-4">
|
||||
<h4 id="org3d34419"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org519457f" class="outline-4">
|
||||
<h4 id="org519457f"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -5064,10 +5064,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d7a97d" class="outline-4">
|
||||
<h4 id="org5d7a97d"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org1da5d52" class="outline-4">
|
||||
<h4 id="org1da5d52"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orge19801c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa8bb48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5281,10 +5281,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge175a91" class="outline-4">
|
||||
<h4 id="orge175a91"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org9a56952" class="outline-4">
|
||||
<h4 id="org9a56952"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org7bcb3db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org427d171" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5492,8 +5492,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfdfa67" class="outline-4">
|
||||
<h4 id="orgcfdfa67"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org55a0ce1" class="outline-4">
|
||||
<h4 id="org55a0ce1"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5512,7 +5512,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#orgaaf8686">1. Context</a>
|
||||
<li><a href="#org5f7d79d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga8ef13d">1.1. Data structure</a></li>
|
||||
<li><a href="#org6cea152">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9951f6a">2. Computation</a>
|
||||
<li><a href="#org98eec56">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf79b503">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgd36c460">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2d3db6d">2.1.1. Get</a></li>
|
||||
<li><a href="#org2977abf">2.1.2. Provide</a></li>
|
||||
<li><a href="#org05506b0">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfbec11f">2.1.4. Test</a></li>
|
||||
<li><a href="#org19c7f0b">2.1.1. Get</a></li>
|
||||
<li><a href="#orga706c95">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb06c70d">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgea11a0a">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb5488d">2.2. Potential energy</a>
|
||||
<li><a href="#org3aa93aa">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4f250de">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a21d85">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1f74c85">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgf7717e1">2.2.4. Test</a></li>
|
||||
<li><a href="#org58602e7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf745dd5">2.2.2. Provide</a></li>
|
||||
<li><a href="#org02af1c9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org2372cd0">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc763a05">2.3. Local energy</a>
|
||||
<li><a href="#org5e5a8d4">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge9605eb">2.3.1. Get</a></li>
|
||||
<li><a href="#org934d670">2.3.2. Provide</a></li>
|
||||
<li><a href="#org71a1cdb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6587bde">2.3.4. Test</a></li>
|
||||
<li><a href="#org94bc765">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdc5c608">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb26b9da">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orged7acff">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbff0472">2.4. Drift vector</a>
|
||||
<li><a href="#orgf269184">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org1fb57c7">2.4.1. Get</a></li>
|
||||
<li><a href="#org3a9cbe1">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgdbd9e5c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org9722d86">2.4.4. Test</a></li>
|
||||
<li><a href="#org3062037">2.4.1. Get</a></li>
|
||||
<li><a href="#org3f718e1">2.4.2. Provide</a></li>
|
||||
<li><a href="#org3ffad52">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org774afbd">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-orgaaf8686" class="outline-2">
|
||||
<h2 id="orgaaf8686"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5f7d79d" class="outline-2">
|
||||
<h2 id="org5f7d79d"><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-orga8ef13d" class="outline-3">
|
||||
<h3 id="orga8ef13d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6cea152" class="outline-3">
|
||||
<h3 id="org6cea152"><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-org9951f6a" class="outline-2">
|
||||
<h2 id="org9951f6a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org98eec56" class="outline-2">
|
||||
<h2 id="org98eec56"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf79b503" class="outline-3">
|
||||
<h3 id="orgf79b503"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgd36c460" class="outline-3">
|
||||
<h3 id="orgd36c460"><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-org2d3db6d" class="outline-4">
|
||||
<h4 id="org2d3db6d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org19c7f0b" class="outline-4">
|
||||
<h4 id="org19c7f0b"><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-org2977abf" class="outline-4">
|
||||
<h4 id="org2977abf"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga706c95" class="outline-4">
|
||||
<h4 id="orga706c95"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05506b0" class="outline-4">
|
||||
<h4 id="org05506b0"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgb06c70d" class="outline-4">
|
||||
<h4 id="orgb06c70d"><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="org0f17619" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c0e234" 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-orgfbec11f" class="outline-4">
|
||||
<h4 id="orgfbec11f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgea11a0a" class="outline-4">
|
||||
<h4 id="orgea11a0a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdb5488d" class="outline-3">
|
||||
<h3 id="orgdb5488d"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org3aa93aa" class="outline-3">
|
||||
<h3 id="org3aa93aa"><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-org4f250de" class="outline-4">
|
||||
<h4 id="org4f250de"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org58602e7" class="outline-4">
|
||||
<h4 id="org58602e7"><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-org1a21d85" class="outline-4">
|
||||
<h4 id="org1a21d85"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf745dd5" class="outline-4">
|
||||
<h4 id="orgf745dd5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f74c85" class="outline-4">
|
||||
<h4 id="org1f74c85"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org02af1c9" class="outline-4">
|
||||
<h4 id="org02af1c9"><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="orgce4cd82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58af23b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7717e1" class="outline-4">
|
||||
<h4 id="orgf7717e1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org2372cd0" class="outline-4">
|
||||
<h4 id="org2372cd0"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc763a05" class="outline-3">
|
||||
<h3 id="orgc763a05"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org5e5a8d4" class="outline-3">
|
||||
<h3 id="org5e5a8d4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -967,8 +967,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge9605eb" class="outline-4">
|
||||
<h4 id="orge9605eb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org94bc765" class="outline-4">
|
||||
<h4 id="org94bc765"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -977,14 +977,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org934d670" class="outline-4">
|
||||
<h4 id="org934d670"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdc5c608" class="outline-4">
|
||||
<h4 id="orgdc5c608"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71a1cdb" class="outline-4">
|
||||
<h4 id="org71a1cdb"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgb26b9da" class="outline-4">
|
||||
<h4 id="orgb26b9da"><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="orgc54b84f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c45ed7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1080,12 +1080,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6587bde" class="outline-4">
|
||||
<h4 id="org6587bde"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orged7acff" class="outline-4">
|
||||
<h4 id="orged7acff"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbff0472" class="outline-3">
|
||||
<h3 id="orgbff0472"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgf269184" class="outline-3">
|
||||
<h3 id="orgf269184"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1099,8 +1099,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fb57c7" class="outline-4">
|
||||
<h4 id="org1fb57c7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org3062037" class="outline-4">
|
||||
<h4 id="org3062037"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1109,14 +1109,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a9cbe1" class="outline-4">
|
||||
<h4 id="org3a9cbe1"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org3f718e1" class="outline-4">
|
||||
<h4 id="org3f718e1"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbd9e5c" class="outline-4">
|
||||
<h4 id="orgdbd9e5c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org3ffad52" class="outline-4">
|
||||
<h4 id="org3ffad52"><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="org53703f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd13cff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,15 +1337,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9722d86" class="outline-4">
|
||||
<h4 id="org9722d86"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org774afbd" class="outline-4">
|
||||
<h4 id="org774afbd"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd9512eb">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgdefe57f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga5c236f">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgfd23833">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgd5a5341">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfaba3e1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org07ca1d9">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbb6032b">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9512eb" class="outline-2">
|
||||
<h2 id="orgd9512eb"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgd5a5341" class="outline-2">
|
||||
<h2 id="orgd5a5341"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdefe57f" class="outline-2">
|
||||
<h2 id="orgdefe57f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgfaba3e1" class="outline-2">
|
||||
<h2 id="orgfaba3e1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5c236f" class="outline-2">
|
||||
<h2 id="orga5c236f"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org07ca1d9" class="outline-2">
|
||||
<h2 id="org07ca1d9"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfd23833" class="outline-2">
|
||||
<h2 id="orgfd23833"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgbb6032b" class="outline-2">
|
||||
<h2 id="orgbb6032b"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</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>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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="#org6deca37">1. Context</a>
|
||||
<li><a href="#org9a69c95">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgecb8815">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc6618c6">1.2. Access functions</a>
|
||||
<li><a href="#org864467b">1.1. Data structure</a></li>
|
||||
<li><a href="#org59951bc">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0966af5">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org02b2bcf">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f0c407">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf066976">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ec738a">2. Computation</a>
|
||||
<li><a href="#orgfc3fe30">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org86238ae">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org27d83cf">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0ca8800">2.1.1. Get</a></li>
|
||||
<li><a href="#org84c6aaa">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc4b8d58">2.1.3. Compute</a></li>
|
||||
<li><a href="#org49fb5d1">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgee16279">2.1.1. Get</a></li>
|
||||
<li><a href="#org3d25e1a">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf35cf3d">2.1.3. Compute</a></li>
|
||||
<li><a href="#orge3e155a">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b5d71c">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgd2ddda8">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa56872">2.2.1. Get</a></li>
|
||||
<li><a href="#org92aa37c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org353163f">2.2.3. Compute</a></li>
|
||||
<li><a href="#orga16ce91">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org1a3a44b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcce3560">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8255cab">2.2.3. Compute</a></li>
|
||||
<li><a href="#org144de29">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabe51eb">2.3. Test</a></li>
|
||||
<li><a href="#org5f5c06b">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6deca37" class="outline-2">
|
||||
<h2 id="org6deca37"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9a69c95" class="outline-2">
|
||||
<h2 id="org9a69c95"><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-orgecb8815" class="outline-3">
|
||||
<h3 id="orgecb8815"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org864467b" class="outline-3">
|
||||
<h3 id="org864467b"><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-orgc6618c6" class="outline-3">
|
||||
<h3 id="orgc6618c6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org59951bc" class="outline-3">
|
||||
<h3 id="org59951bc"><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-org0966af5" class="outline-4">
|
||||
<h4 id="org0966af5"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org02b2bcf" class="outline-4">
|
||||
<h4 id="org02b2bcf"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f0c407" class="outline-3">
|
||||
<h3 id="org2f0c407"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf066976" class="outline-3">
|
||||
<h3 id="orgf066976"><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-org6ec738a" class="outline-2">
|
||||
<h2 id="org6ec738a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfc3fe30" class="outline-2">
|
||||
<h2 id="orgfc3fe30"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org86238ae" class="outline-3">
|
||||
<h3 id="org86238ae"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org27d83cf" class="outline-3">
|
||||
<h3 id="org27d83cf"><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-org0ca8800" class="outline-4">
|
||||
<h4 id="org0ca8800"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgee16279" class="outline-4">
|
||||
<h4 id="orgee16279"><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>
|
||||
@ -555,8 +555,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84c6aaa" class="outline-4">
|
||||
<h4 id="org84c6aaa"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3d25e1a" class="outline-4">
|
||||
<h4 id="org3d25e1a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -640,10 +640,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4b8d58" class="outline-4">
|
||||
<h4 id="orgc4b8d58"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgf35cf3d" class="outline-4">
|
||||
<h4 id="orgf35cf3d"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org56d8017" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b89fc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -817,8 +817,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49fb5d1" class="outline-4">
|
||||
<h4 id="org49fb5d1"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orge3e155a" class="outline-4">
|
||||
<h4 id="orge3e155a"><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
|
||||
@ -912,12 +912,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b5d71c" class="outline-3">
|
||||
<h3 id="org0b5d71c"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgd2ddda8" class="outline-3">
|
||||
<h3 id="orgd2ddda8"><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-orgaa56872" class="outline-4">
|
||||
<h4 id="orgaa56872"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1a3a44b" class="outline-4">
|
||||
<h4 id="org1a3a44b"><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>
|
||||
@ -941,8 +941,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92aa37c" class="outline-4">
|
||||
<h4 id="org92aa37c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcce3560" class="outline-4">
|
||||
<h4 id="orgcce3560"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1026,10 +1026,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org353163f" class="outline-4">
|
||||
<h4 id="org353163f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org8255cab" class="outline-4">
|
||||
<h4 id="org8255cab"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgc133159" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16fc8e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1201,8 +1201,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga16ce91" class="outline-4">
|
||||
<h4 id="orga16ce91"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org144de29" class="outline-4">
|
||||
<h4 id="org144de29"><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
|
||||
@ -1349,14 +1349,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabe51eb" class="outline-3">
|
||||
<h3 id="orgabe51eb"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org5f5c06b" class="outline-3">
|
||||
<h3 id="org5f5c06b"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#orgbc247a0">1. Context</a>
|
||||
<li><a href="#org89cfb4e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgba96e0b">1.1. Data structure</a></li>
|
||||
<li><a href="#org7880483">1.2. Access functions</a></li>
|
||||
<li><a href="#org15843b2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5c3d866">1.4. Test</a></li>
|
||||
<li><a href="#org1da2bba">1.1. Data structure</a></li>
|
||||
<li><a href="#org76f2ef5">1.2. Access functions</a></li>
|
||||
<li><a href="#org9ef759f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga386a3d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0803aa">2. Computation</a>
|
||||
<li><a href="#org4c64f53">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge2393ca">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org4e98871">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org13aee89">2.1.1. Get</a></li>
|
||||
<li><a href="#orga4a571e">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge20d9fd">2.1.3. Test</a></li>
|
||||
<li><a href="#orgbeaccce">2.1.1. Get</a></li>
|
||||
<li><a href="#org9a43698">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7bb1f55">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4611336">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgcb90a0b">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc211dea">2.2.1. Get</a></li>
|
||||
<li><a href="#org56f493b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0a72e74">2.2.3. Test</a></li>
|
||||
<li><a href="#org01b2534">2.2.1. Get</a></li>
|
||||
<li><a href="#org0171da3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6c6f7e6">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40f5a5f">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgab4940d">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4b337aa">2.3.1. Get</a></li>
|
||||
<li><a href="#org25bcbf2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga418799">2.3.3. Test</a></li>
|
||||
<li><a href="#org02338b5">2.3.1. Get</a></li>
|
||||
<li><a href="#org7f56ff9">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgaf099c2">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-orgbc247a0" class="outline-2">
|
||||
<h2 id="orgbc247a0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org89cfb4e" class="outline-2">
|
||||
<h2 id="org89cfb4e"><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-orgba96e0b" class="outline-3">
|
||||
<h3 id="orgba96e0b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1da2bba" class="outline-3">
|
||||
<h3 id="org1da2bba"><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-org7880483" class="outline-3">
|
||||
<h3 id="org7880483"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org76f2ef5" class="outline-3">
|
||||
<h3 id="org76f2ef5"><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-org15843b2" class="outline-3">
|
||||
<h3 id="org15843b2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9ef759f" class="outline-3">
|
||||
<h3 id="org9ef759f"><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-org5c3d866" class="outline-3">
|
||||
<h3 id="org5c3d866"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga386a3d" class="outline-3">
|
||||
<h3 id="orga386a3d"><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-orgf0803aa" class="outline-2">
|
||||
<h2 id="orgf0803aa"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4c64f53" class="outline-2">
|
||||
<h2 id="org4c64f53"><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-orge2393ca" class="outline-3">
|
||||
<h3 id="orge2393ca"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org4e98871" class="outline-3">
|
||||
<h3 id="org4e98871"><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-org13aee89" class="outline-4">
|
||||
<h4 id="org13aee89"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbeaccce" class="outline-4">
|
||||
<h4 id="orgbeaccce"><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-orga4a571e" class="outline-4">
|
||||
<h4 id="orga4a571e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9a43698" class="outline-4">
|
||||
<h4 id="org9a43698"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgac35485" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org264fd45" 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-orge20d9fd" class="outline-4">
|
||||
<h4 id="orge20d9fd"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7bb1f55" class="outline-4">
|
||||
<h4 id="org7bb1f55"><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-org4611336" class="outline-3">
|
||||
<h3 id="org4611336"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgcb90a0b" class="outline-3">
|
||||
<h3 id="orgcb90a0b"><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-orgc211dea" class="outline-4">
|
||||
<h4 id="orgc211dea"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org01b2534" class="outline-4">
|
||||
<h4 id="org01b2534"><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-org56f493b" class="outline-4">
|
||||
<h4 id="org56f493b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0171da3" class="outline-4">
|
||||
<h4 id="org0171da3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgecb080a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org063144a" 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-org0a72e74" class="outline-4">
|
||||
<h4 id="org0a72e74"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org6c6f7e6" class="outline-4">
|
||||
<h4 id="org6c6f7e6"><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-org40f5a5f" class="outline-3">
|
||||
<h3 id="org40f5a5f"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgab4940d" class="outline-3">
|
||||
<h3 id="orgab4940d"><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-org4b337aa" class="outline-4">
|
||||
<h4 id="org4b337aa"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org02338b5" class="outline-4">
|
||||
<h4 id="org02338b5"><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-org25bcbf2" class="outline-4">
|
||||
<h4 id="org25bcbf2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org7f56ff9" class="outline-4">
|
||||
<h4 id="org7f56ff9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org5ae14d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6af58b" 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-orga418799" class="outline-4">
|
||||
<h4 id="orga418799"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgaf099c2" class="outline-4">
|
||||
<h4 id="orgaf099c2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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="#org0961a39">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org87ef945">2. Precision</a></li>
|
||||
<li><a href="#org8dd17f7">3. Range</a></li>
|
||||
<li><a href="#orgb40bf3a">4. Helper functions</a></li>
|
||||
<li><a href="#org1fd5772">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org87ce1ad">2. Precision</a></li>
|
||||
<li><a href="#org2a7dd0c">3. Range</a></li>
|
||||
<li><a href="#orgf547fc5">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0961a39" class="outline-2">
|
||||
<h2 id="org0961a39"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org1fd5772" class="outline-2">
|
||||
<h2 id="org1fd5772"><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="org348042f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d78817" 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-org87ef945" class="outline-2">
|
||||
<h2 id="org87ef945"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org87ce1ad" class="outline-2">
|
||||
<h2 id="org87ce1ad"><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-org8dd17f7" class="outline-2">
|
||||
<h2 id="org8dd17f7"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org2a7dd0c" class="outline-2">
|
||||
<h2 id="org2a7dd0c"><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-orgb40bf3a" class="outline-2">
|
||||
<h2 id="orgb40bf3a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf547fc5" class="outline-2">
|
||||
<h2 id="orgf547fc5"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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="#org77ffedc">1. Context</a>
|
||||
<li><a href="#org570b4b0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0747f8f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb88ddb5">1.2. Access functions</a>
|
||||
<li><a href="#org1693200">1.1. Data structure</a></li>
|
||||
<li><a href="#org1ca0b62">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge1daef7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org506878c">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf32ec91">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org9df182f">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5c478e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5d7afdd">1.4. Test</a></li>
|
||||
<li><a href="#orgdc91354">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1ecd42a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77ffedc" class="outline-2">
|
||||
<h2 id="org77ffedc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org570b4b0" class="outline-2">
|
||||
<h2 id="org570b4b0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0747f8f" class="outline-3">
|
||||
<h3 id="org0747f8f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1693200" class="outline-3">
|
||||
<h3 id="org1693200"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb88ddb5" class="outline-3">
|
||||
<h3 id="orgb88ddb5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1ca0b62" class="outline-3">
|
||||
<h3 id="org1ca0b62"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1daef7" class="outline-4">
|
||||
<h4 id="orge1daef7"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgf32ec91" class="outline-4">
|
||||
<h4 id="orgf32ec91"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org506878c" class="outline-4">
|
||||
<h4 id="org506878c"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org9df182f" class="outline-4">
|
||||
<h4 id="org9df182f"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb5c478e" class="outline-3">
|
||||
<h3 id="orgb5c478e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdc91354" class="outline-3">
|
||||
<h3 id="orgdc91354"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5d7afdd" class="outline-3">
|
||||
<h3 id="org5d7afdd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1ecd42a" class="outline-3">
|
||||
<h3 id="org1ecd42a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#org187da96">1. Headers</a></li>
|
||||
<li><a href="#orgbc4c2b0">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org53679ba">1. Headers</a></li>
|
||||
<li><a href="#org7c36983">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6ce3ef">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgba7c6b0">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgefce3c3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1f96dd9">2.1.2. C header</a></li>
|
||||
<li><a href="#orgaa6b118">2.1.3. C source</a></li>
|
||||
<li><a href="#org7851750">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd7c50ee">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge85169a">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd828bbf">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf5b8b3d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5383bb">3. Woodbury 2x2</a>
|
||||
<li><a href="#org50d9951">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf65b3c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org6394636">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4643c52">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8b59e9a">3.1.2. C header</a></li>
|
||||
<li><a href="#org1f791b7">3.1.3. C source</a></li>
|
||||
<li><a href="#org6c3c6db">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6c505a8">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbf611ca">3.1.2. C header</a></li>
|
||||
<li><a href="#org0fdf5c9">3.1.3. C source</a></li>
|
||||
<li><a href="#orgf0878e6">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0fbf7e">4. Woodbury 3x3</a>
|
||||
<li><a href="#org1364ee3">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgcad4119">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgfb35274">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc8c0371">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc464b16">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf19e3cc">4.1.3. C source</a></li>
|
||||
<li><a href="#org092b21c">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org61f72b9">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org3191a20">4.1.2. C header</a></li>
|
||||
<li><a href="#orge1f95f7">4.1.3. C source</a></li>
|
||||
<li><a href="#org493fcdf">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfff69f6">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orga8f9fee">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org34e2b27">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org7d9cfbd">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgeaa2702">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org1d88e88">5.1.2. C header</a></li>
|
||||
<li><a href="#orge3283de">5.1.3. C source</a></li>
|
||||
<li><a href="#orgbcc5a8b">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org6af11d7">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org000eb8e">5.1.2. C header</a></li>
|
||||
<li><a href="#org5d8d25d">5.1.3. C source</a></li>
|
||||
<li><a href="#orge6c2b8f">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org487f442">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgdd52ffb">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org08fdb74">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgf21bd20">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge52ac58">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgade57d6">6.1.2. C header</a></li>
|
||||
<li><a href="#org87ac7c3">6.1.3. C source</a></li>
|
||||
<li><a href="#org987c208">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org49cebe0">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org4f38456">6.1.2. C header</a></li>
|
||||
<li><a href="#org542d7d2">6.1.3. C source</a></li>
|
||||
<li><a href="#orgda27e55">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd44e53b">7. Helper Functions</a>
|
||||
<li><a href="#org926a3fa">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9be60f6">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org1c7d125">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org69d980e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org2b05d64">7.1.2. C header</a></li>
|
||||
<li><a href="#org1359b32">7.1.3. C source</a></li>
|
||||
<li><a href="#org28ff6fc">7.1.4. Performance</a></li>
|
||||
<li><a href="#org8abb209">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org92dbbbe">7.1.2. C header</a></li>
|
||||
<li><a href="#org7425509">7.1.3. C source</a></li>
|
||||
<li><a href="#org9659f4e">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd630a37">8. End of files</a></li>
|
||||
<li><a href="#org46e7ae2">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org187da96" class="outline-2">
|
||||
<h2 id="org187da96"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org53679ba" class="outline-2">
|
||||
<h2 id="org53679ba"><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-orgbc4c2b0" class="outline-2">
|
||||
<h2 id="orgbc4c2b0"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org7c36983" class="outline-2">
|
||||
<h2 id="org7c36983"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc6ce3ef" class="outline-3">
|
||||
<h3 id="orgc6ce3ef"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgba7c6b0" class="outline-3">
|
||||
<h3 id="orgba7c6b0"><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="org0c23509" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84ec2ed" 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-orgefce3c3" class="outline-4">
|
||||
<h4 id="orgefce3c3"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd7c50ee" class="outline-4">
|
||||
<h4 id="orgd7c50ee"><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-org1f96dd9" class="outline-4">
|
||||
<h4 id="org1f96dd9"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge85169a" class="outline-4">
|
||||
<h4 id="orge85169a"><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-orgaa6b118" class="outline-4">
|
||||
<h4 id="orgaa6b118"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd828bbf" class="outline-4">
|
||||
<h4 id="orgd828bbf"><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-org7851750" class="outline-4">
|
||||
<h4 id="org7851750"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf5b8b3d" class="outline-4">
|
||||
<h4 id="orgf5b8b3d"><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-orgf5383bb" class="outline-2">
|
||||
<h2 id="orgf5383bb"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org50d9951" class="outline-2">
|
||||
<h2 id="org50d9951"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdf65b3c" class="outline-3">
|
||||
<h3 id="orgdf65b3c"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org6394636" class="outline-3">
|
||||
<h3 id="org6394636"><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="org9375663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a1c63b" 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-org4643c52" class="outline-4">
|
||||
<h4 id="org4643c52"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6c505a8" class="outline-4">
|
||||
<h4 id="org6c505a8"><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-org8b59e9a" class="outline-4">
|
||||
<h4 id="org8b59e9a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbf611ca" class="outline-4">
|
||||
<h4 id="orgbf611ca"><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-org1f791b7" class="outline-4">
|
||||
<h4 id="org1f791b7"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0fdf5c9" class="outline-4">
|
||||
<h4 id="org0fdf5c9"><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-org6c3c6db" class="outline-4">
|
||||
<h4 id="org6c3c6db"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf0878e6" class="outline-4">
|
||||
<h4 id="orgf0878e6"><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-orga0fbf7e" class="outline-2">
|
||||
<h2 id="orga0fbf7e"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org1364ee3" class="outline-2">
|
||||
<h2 id="org1364ee3"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgcad4119" class="outline-3">
|
||||
<h3 id="orgcad4119"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgfb35274" class="outline-3">
|
||||
<h3 id="orgfb35274"><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="orgaa0937b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b45c0c" 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-orgc8c0371" class="outline-4">
|
||||
<h4 id="orgc8c0371"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org61f72b9" class="outline-4">
|
||||
<h4 id="org61f72b9"><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-orgc464b16" class="outline-4">
|
||||
<h4 id="orgc464b16"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3191a20" class="outline-4">
|
||||
<h4 id="org3191a20"><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-orgf19e3cc" class="outline-4">
|
||||
<h4 id="orgf19e3cc"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge1f95f7" class="outline-4">
|
||||
<h4 id="orge1f95f7"><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-org092b21c" class="outline-4">
|
||||
<h4 id="org092b21c"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org493fcdf" class="outline-4">
|
||||
<h4 id="org493fcdf"><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-orgfff69f6" class="outline-2">
|
||||
<h2 id="orgfff69f6"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orga8f9fee" class="outline-2">
|
||||
<h2 id="orga8f9fee"><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-org34e2b27" class="outline-3">
|
||||
<h3 id="org34e2b27"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org7d9cfbd" class="outline-3">
|
||||
<h3 id="org7d9cfbd"><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="orgd92f8fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1b96a6" 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-orgeaa2702" class="outline-4">
|
||||
<h4 id="orgeaa2702"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6af11d7" class="outline-4">
|
||||
<h4 id="org6af11d7"><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-org1d88e88" class="outline-4">
|
||||
<h4 id="org1d88e88"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org000eb8e" class="outline-4">
|
||||
<h4 id="org000eb8e"><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-orge3283de" class="outline-4">
|
||||
<h4 id="orge3283de"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5d8d25d" class="outline-4">
|
||||
<h4 id="org5d8d25d"><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-orgbcc5a8b" class="outline-4">
|
||||
<h4 id="orgbcc5a8b"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orge6c2b8f" class="outline-4">
|
||||
<h4 id="orge6c2b8f"><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-org487f442" class="outline-2">
|
||||
<h2 id="org487f442"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgdd52ffb" class="outline-2">
|
||||
<h2 id="orgdd52ffb"><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-org08fdb74" class="outline-3">
|
||||
<h3 id="org08fdb74"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgf21bd20" class="outline-3">
|
||||
<h3 id="orgf21bd20"><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="orga497116" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06a82e7" 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-orge52ac58" class="outline-4">
|
||||
<h4 id="orge52ac58"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org49cebe0" class="outline-4">
|
||||
<h4 id="org49cebe0"><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-orgade57d6" class="outline-4">
|
||||
<h4 id="orgade57d6"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4f38456" class="outline-4">
|
||||
<h4 id="org4f38456"><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-org87ac7c3" class="outline-4">
|
||||
<h4 id="org87ac7c3"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org542d7d2" class="outline-4">
|
||||
<h4 id="org542d7d2"><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-org987c208" class="outline-4">
|
||||
<h4 id="org987c208"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgda27e55" class="outline-4">
|
||||
<h4 id="orgda27e55"><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-orgd44e53b" class="outline-2">
|
||||
<h2 id="orgd44e53b"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org926a3fa" class="outline-2">
|
||||
<h2 id="org926a3fa"><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-org9be60f6" class="outline-3">
|
||||
<h3 id="org9be60f6"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org1c7d125" class="outline-3">
|
||||
<h3 id="org1c7d125"><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="org327b3e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b80656" 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-org69d980e" class="outline-4">
|
||||
<h4 id="org69d980e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8abb209" class="outline-4">
|
||||
<h4 id="org8abb209"><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-org2b05d64" class="outline-4">
|
||||
<h4 id="org2b05d64"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org92dbbbe" class="outline-4">
|
||||
<h4 id="org92dbbbe"><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-org1359b32" class="outline-4">
|
||||
<h4 id="org1359b32"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7425509" class="outline-4">
|
||||
<h4 id="org7425509"><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-org28ff6fc" class="outline-4">
|
||||
<h4 id="org28ff6fc"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9659f4e" class="outline-4">
|
||||
<h4 id="org9659f4e"><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-orgd630a37" class="outline-2">
|
||||
<h2 id="orgd630a37"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org46e7ae2" class="outline-2">
|
||||
<h2 id="org46e7ae2"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:32 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#orgd296ffd">1. CHBrClF</a>
|
||||
<li><a href="#org772330b">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orge3b60e7">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8fb22ac">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb1a5788">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1c5ca94">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgf553c3e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc797d61">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgec14edf">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb214969">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org141c6d8">2. N2</a>
|
||||
<li><a href="#org6ce812b">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2346d3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga05ce12">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd6ae78e">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org09b0f61">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0b2e03f">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org4a75d7d">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd296ffd" class="outline-2">
|
||||
<h2 id="orgd296ffd"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org772330b" class="outline-2">
|
||||
<h2 id="org772330b"><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-orge3b60e7" class="outline-3">
|
||||
<h3 id="orge3b60e7"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgf553c3e" class="outline-3">
|
||||
<h3 id="orgf553c3e"><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-org8fb22ac" class="outline-3">
|
||||
<h3 id="org8fb22ac"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc797d61" class="outline-3">
|
||||
<h3 id="orgc797d61"><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-orgb1a5788" class="outline-3">
|
||||
<h3 id="orgb1a5788"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgec14edf" class="outline-3">
|
||||
<h3 id="orgec14edf"><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-org1c5ca94" class="outline-3">
|
||||
<h3 id="org1c5ca94"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb214969" class="outline-3">
|
||||
<h3 id="orgb214969"><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-org141c6d8" class="outline-2">
|
||||
<h2 id="org141c6d8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org6ce812b" class="outline-2">
|
||||
<h2 id="org6ce812b"><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-orgd2346d3" class="outline-3">
|
||||
<h3 id="orgd2346d3"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org09b0f61" class="outline-3">
|
||||
<h3 id="org09b0f61"><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-orga05ce12" class="outline-3">
|
||||
<h3 id="orga05ce12"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0b2e03f" class="outline-3">
|
||||
<h3 id="org0b2e03f"><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-orgd6ae78e" class="outline-3">
|
||||
<h3 id="orgd6ae78e"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org4a75d7d" class="outline-3">
|
||||
<h3 id="org4a75d7d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-08-07 Sun 13:32</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:45 -->
|
||||
<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="#orgda5fbc3">1. Local functions</a>
|
||||
<li><a href="#orga5cdbd4">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0fd0fad">1.1. Open file</a></li>
|
||||
<li><a href="#org68c886e">1.2. Electron</a></li>
|
||||
<li><a href="#org71e2c38">1.3. Nucleus</a>
|
||||
<li><a href="#orga4962bd">1.1. Open file</a></li>
|
||||
<li><a href="#org9546898">1.2. Electron</a></li>
|
||||
<li><a href="#orgfe307ca">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orge94baf7">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb193663">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgcb0254c">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgedf04c1">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org294022a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgfadfe26">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5bf1a03">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org81f6214">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb117903">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4d7da29">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7d15a32">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdc4a6bb">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7e24cd8">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org6a69468">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0114183">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org7e31edd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge8e7b51">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5167284">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge596ffe">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org7211889">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgedc4036">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9d075ca">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org5d6c5ce">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8007ac9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgcac8a78">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1bebebc">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgec22fba">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9316ac5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgef97f88">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org0777c56">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org10570e1">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org3ee0440">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5034c70">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga605cf6">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org3cefae7">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org36730e4">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6dcc23">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgd6fd773">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org6fdcf91">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1f0a775">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org085bb52">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgfe8aa97">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c9140c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc418520">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ba145c">2. Read everything</a></li>
|
||||
<li><a href="#orgf153a7c">3. Test</a>
|
||||
<li><a href="#org0298666">2. Read everything</a></li>
|
||||
<li><a href="#orgb1d5130">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgb31233b">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org9ba93d2">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orga0c8498">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org4f5433d">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org70b5e8a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org55cf2ec">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org8c7631f">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf20f1b0">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-orgda5fbc3" class="outline-2">
|
||||
<h2 id="orgda5fbc3"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga5cdbd4" class="outline-2">
|
||||
<h2 id="orga5cdbd4"><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-org0fd0fad" class="outline-3">
|
||||
<h3 id="org0fd0fad"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orga4962bd" class="outline-3">
|
||||
<h3 id="orga4962bd"><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-org68c886e" class="outline-3">
|
||||
<h3 id="org68c886e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org9546898" class="outline-3">
|
||||
<h3 id="org9546898"><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-org71e2c38" class="outline-3">
|
||||
<h3 id="org71e2c38"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgfe307ca" class="outline-3">
|
||||
<h3 id="orgfe307ca"><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-orge94baf7" class="outline-4">
|
||||
<h4 id="orge94baf7"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgedf04c1" class="outline-4">
|
||||
<h4 id="orgedf04c1"><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-orgb193663" class="outline-4">
|
||||
<h4 id="orgb193663"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org294022a" class="outline-4">
|
||||
<h4 id="org294022a"><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-orgcb0254c" class="outline-4">
|
||||
<h4 id="orgcb0254c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgfadfe26" class="outline-4">
|
||||
<h4 id="orgfadfe26"><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-org5bf1a03" class="outline-3">
|
||||
<h3 id="org5bf1a03"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org81f6214" class="outline-3">
|
||||
<h3 id="org81f6214"><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-orgb117903" class="outline-4">
|
||||
<h4 id="orgb117903"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org5d6c5ce" class="outline-4">
|
||||
<h4 id="org5d6c5ce"><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-org4d7da29" class="outline-4">
|
||||
<h4 id="org4d7da29"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org8007ac9" class="outline-4">
|
||||
<h4 id="org8007ac9"><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-org7d15a32" class="outline-4">
|
||||
<h4 id="org7d15a32"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgcac8a78" class="outline-4">
|
||||
<h4 id="orgcac8a78"><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-orgdc4a6bb" class="outline-4">
|
||||
<h4 id="orgdc4a6bb"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org1bebebc" class="outline-4">
|
||||
<h4 id="org1bebebc"><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-org7e24cd8" class="outline-4">
|
||||
<h4 id="org7e24cd8"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgec22fba" class="outline-4">
|
||||
<h4 id="orgec22fba"><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-org6a69468" class="outline-4">
|
||||
<h4 id="org6a69468"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org9316ac5" class="outline-4">
|
||||
<h4 id="org9316ac5"><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-org0114183" class="outline-4">
|
||||
<h4 id="org0114183"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgef97f88" class="outline-4">
|
||||
<h4 id="orgef97f88"><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-org7e31edd" class="outline-4">
|
||||
<h4 id="org7e31edd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org0777c56" class="outline-4">
|
||||
<h4 id="org0777c56"><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-orge8e7b51" class="outline-4">
|
||||
<h4 id="orge8e7b51"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org10570e1" class="outline-4">
|
||||
<h4 id="org10570e1"><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-org5167284" class="outline-4">
|
||||
<h4 id="org5167284"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org3ee0440" class="outline-4">
|
||||
<h4 id="org3ee0440"><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-orge596ffe" class="outline-4">
|
||||
<h4 id="orge596ffe"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org5034c70" class="outline-4">
|
||||
<h4 id="org5034c70"><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-org7211889" class="outline-4">
|
||||
<h4 id="org7211889"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orga605cf6" class="outline-4">
|
||||
<h4 id="orga605cf6"><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-orgedc4036" class="outline-4">
|
||||
<h4 id="orgedc4036"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org3cefae7" class="outline-4">
|
||||
<h4 id="org3cefae7"><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-org9d075ca" class="outline-4">
|
||||
<h4 id="org9d075ca"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org36730e4" class="outline-4">
|
||||
<h4 id="org36730e4"><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-orgc6dcc23" class="outline-3">
|
||||
<h3 id="orgc6dcc23"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd6fd773" class="outline-3">
|
||||
<h3 id="orgd6fd773"><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-org6fdcf91" class="outline-4">
|
||||
<h4 id="org6fdcf91"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org085bb52" class="outline-4">
|
||||
<h4 id="org085bb52"><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-org1f0a775" class="outline-4">
|
||||
<h4 id="org1f0a775"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgfe8aa97" class="outline-4">
|
||||
<h4 id="orgfe8aa97"><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-org6c9140c" class="outline-3">
|
||||
<h3 id="org6c9140c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc418520" class="outline-3">
|
||||
<h3 id="orgc418520"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2ba145c" class="outline-2">
|
||||
<h2 id="org2ba145c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0298666" class="outline-2">
|
||||
<h2 id="org0298666"><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-orgf153a7c" class="outline-2">
|
||||
<h2 id="orgf153a7c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgb1d5130" class="outline-2">
|
||||
<h2 id="orgb1d5130"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb31233b" class="outline-4">
|
||||
<h4 id="orgb31233b"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org70b5e8a" class="outline-4">
|
||||
<h4 id="org70b5e8a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ba93d2" class="outline-4">
|
||||
<h4 id="org9ba93d2"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org55cf2ec" class="outline-4">
|
||||
<h4 id="org55cf2ec"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0c8498" class="outline-4">
|
||||
<h4 id="orga0c8498"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org8c7631f" class="outline-4">
|
||||
<h4 id="org8c7631f"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f5433d" class="outline-4">
|
||||
<h4 id="org4f5433d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgf20f1b0" class="outline-4">
|
||||
<h4 id="orgf20f1b0"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-08-07 Sun 13:31 -->
|
||||
<!-- 2022-08-07 Sun 13:44 -->
|
||||
<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="#org10cc8c4">1. Verificarlo probes</a>
|
||||
<li><a href="#orgdca2f3b">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org953c88e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbcdddb2">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org4147266">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2b8f7c0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0c0d4bd">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org374efb7">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org74a8442">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org20378c3">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8d5fd35">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org855edcc">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="#orgf507b3f">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org7b53a9b">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10cc8c4" class="outline-2">
|
||||
<h2 id="org10cc8c4"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgdca2f3b" class="outline-2">
|
||||
<h2 id="orgdca2f3b"><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-org953c88e" class="outline-3">
|
||||
<h3 id="org953c88e"><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-org374efb7" class="outline-3">
|
||||
<h3 id="org374efb7"><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-orgbcdddb2" class="outline-3">
|
||||
<h3 id="orgbcdddb2"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org74a8442" class="outline-3">
|
||||
<h3 id="org74a8442"><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-org4147266" class="outline-3">
|
||||
<h3 id="org4147266"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org20378c3" class="outline-3">
|
||||
<h3 id="org20378c3"><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-org2b8f7c0" class="outline-3">
|
||||
<h3 id="org2b8f7c0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org8d5fd35" class="outline-3">
|
||||
<h3 id="org8d5fd35"><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-org0c0d4bd" class="outline-3">
|
||||
<h3 id="org0c0d4bd"><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-org855edcc" class="outline-3">
|
||||
<h3 id="org855edcc"><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-orgf507b3f" class="outline-2">
|
||||
<h2 id="orgf507b3f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org7b53a9b" class="outline-2">
|
||||
<h2 id="org7b53a9b"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:31</p>
|
||||
<p class="date">Created: 2022-08-07 Sun 13:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
Loading…
Reference in New Issue
Block a user