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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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<!-- 2022-11-16 Wed 21:37 -->
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<!-- 2022-11-16 Wed 21:56 -->
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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: 2022-11-16 Wed 21:37</p>
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||||
<p class="date">Created: 2022-11-16 Wed 21:56</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-11-16 Wed 21:37 -->
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<!-- 2022-11-16 Wed 21:56 -->
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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">
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||||
<ul>
|
||||
<li><a href="#orgae376e0">1. Installing QMCkl</a>
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||||
<li><a href="#org8b2d904">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org193263c">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgec45a7a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org06876c9">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org68a213a">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orge0a2e03">2. Using QMCkl</a></li>
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||||
<li><a href="#org9aefcae">3. Developing in QMCkl</a>
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||||
<li><a href="#orgf130ac0">2. Using QMCkl</a></li>
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||||
<li><a href="#org0d8570a">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgda95f7e">3.1. Literate programming</a></li>
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||||
<li><a href="#org4ed6fd4">3.2. Source code editing</a></li>
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||||
<li><a href="#orgd66b3f7">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgdff23c2">3.4. Coding rules</a></li>
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<li><a href="#org3aa0838">3.5. Design of the library</a></li>
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<li><a href="#orgdfd0546">3.6. Naming conventions</a></li>
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<li><a href="#orgf58cb96">3.7. Application programming interface</a></li>
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<li><a href="#org35ec8fa">3.8. Global state</a></li>
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<li><a href="#orgb490d1c">3.9. Headers</a></li>
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<li><a href="#orgbd8b908">3.10. Low-level functions</a></li>
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<li><a href="#org88c1000">3.11. High-level functions</a></li>
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<li><a href="#orgf968bf7">3.12. Numerical precision</a></li>
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||||
<li><a href="#org0be49ca">3.13. Algorithms</a></li>
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||||
<li><a href="#org5df99ab">3.1. Literate programming</a></li>
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||||
<li><a href="#org6b338da">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd6390be">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org6466ce0">3.4. Coding rules</a></li>
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||||
<li><a href="#org4b0f4f4">3.5. Design of the library</a></li>
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<li><a href="#org3b98068">3.6. Naming conventions</a></li>
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<li><a href="#org00d6212">3.7. Application programming interface</a></li>
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||||
<li><a href="#orge699308">3.8. Global state</a></li>
|
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<li><a href="#orged65944">3.9. Headers</a></li>
|
||||
<li><a href="#org87b058b">3.10. Low-level functions</a></li>
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<li><a href="#orgb0d6f88">3.11. High-level functions</a></li>
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<li><a href="#orgaae098b">3.12. Numerical precision</a></li>
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<li><a href="#org9302855">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-orgae376e0" class="outline-2">
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<h2 id="orgae376e0"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org8b2d904" class="outline-2">
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||||
<h2 id="org8b2d904"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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<div id="outline-container-org193263c" class="outline-3">
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<h3 id="org193263c"><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-org06876c9" class="outline-3">
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<h3 id="org06876c9"><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-orgec45a7a" class="outline-3">
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<h3 id="orgec45a7a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org68a213a" class="outline-3">
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<h3 id="org68a213a"><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-orge0a2e03" class="outline-2">
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<h2 id="orge0a2e03"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgf130ac0" class="outline-2">
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<h2 id="orgf130ac0"><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-org9aefcae" class="outline-2">
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<h2 id="org9aefcae"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org0d8570a" class="outline-2">
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<h2 id="org0d8570a"><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-orgda95f7e" class="outline-3">
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<h3 id="orgda95f7e"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org5df99ab" class="outline-3">
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<h3 id="org5df99ab"><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-org4ed6fd4" class="outline-3">
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<h3 id="org4ed6fd4"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org6b338da" class="outline-3">
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<h3 id="org6b338da"><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-orgd66b3f7" class="outline-3">
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<h3 id="orgd66b3f7"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgd6390be" class="outline-3">
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<h3 id="orgd6390be"><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-orgdff23c2" class="outline-3">
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<h3 id="orgdff23c2"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org6466ce0" class="outline-3">
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||||
<h3 id="org6466ce0"><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-org3aa0838" class="outline-3">
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||||
<h3 id="org3aa0838"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org4b0f4f4" class="outline-3">
|
||||
<h3 id="org4b0f4f4"><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">
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||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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<div id="outline-container-orgdfd0546" class="outline-3">
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||||
<h3 id="orgdfd0546"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org3b98068" class="outline-3">
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||||
<h3 id="org3b98068"><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>
|
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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-orgf58cb96" class="outline-3">
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||||
<h3 id="orgf58cb96"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div id="outline-container-org00d6212" class="outline-3">
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||||
<h3 id="org00d6212"><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-org35ec8fa" class="outline-3">
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||||
<h3 id="org35ec8fa"><span class="section-number-3">3.8</span> Global state</h3>
|
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<div id="outline-container-orge699308" class="outline-3">
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<h3 id="orge699308"><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="orgea82e9e">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="org6304357">=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-orgb490d1c" class="outline-3">
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<h3 id="orgb490d1c"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-orged65944" class="outline-3">
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||||
<h3 id="orged65944"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div class="outline-text-3" id="text-3-9">
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<p>
|
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A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
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||||
<div id="outline-container-orgbd8b908" class="outline-3">
|
||||
<h3 id="orgbd8b908"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org87b058b" class="outline-3">
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||||
<h3 id="org87b058b"><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>
|
||||
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).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgea82e9e"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org6304357"><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-org88c1000" class="outline-3">
|
||||
<h3 id="org88c1000"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgb0d6f88" class="outline-3">
|
||||
<h3 id="orgb0d6f88"><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-orgf968bf7" class="outline-3">
|
||||
<h3 id="orgf968bf7"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgaae098b" class="outline-3">
|
||||
<h3 id="orgaae098b"><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="#orgea82e9e"><code>context</code></a> variable.
|
||||
specified in the <a href="#org6304357"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0be49ca" class="outline-3">
|
||||
<h3 id="org0be49ca"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org9302855" class="outline-3">
|
||||
<h3 id="org9302855"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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="#orgceab8cc">1. Introduction</a></li>
|
||||
<li><a href="#org56dea15">2. Context</a>
|
||||
<li><a href="#org6513d8e">1. Introduction</a></li>
|
||||
<li><a href="#orgd477ea3">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7a307fb">2.1. Constant data</a>
|
||||
<li><a href="#org1ef0df9">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org692b8e1">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgc0143e6">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd4c1fd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7c1f05b">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org0789e3d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4f55d5c">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7756bd">2.1.2. Access functions</a>
|
||||
<li><a href="#orgc0d2841">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org83d8026">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org72848df">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org0958332">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org58d5713">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09dcd49">2.2. Computed data</a>
|
||||
<li><a href="#org42a8e23">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1c8c2d">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0965ac5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org96bae75">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgb09a46a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org56e8b18">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9762a1a">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0d49de">3. Radial part</a>
|
||||
<li><a href="#orgce3e0b8">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgadb1462">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org8ccb585">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgcd2ddf2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org9b963c7">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd8cc67f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgf125dc6">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e1e626">4. Polynomial part</a>
|
||||
<li><a href="#org15ab87f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdc073d">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org37b6cd5">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org894b972">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org46718d9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7686d45">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6025142">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgebc31c1">5.1. Values only</a>
|
||||
<li><a href="#orgb1a2f85">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge0859ed">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org7a70eba">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgab8b425">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org183ea9a">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org19d0c23">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgc15bc57">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org501bcde">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org7ac9335">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org6ec6f84">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org26e8db2">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4c81991">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org1a49b33">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgeef6ca6">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga35c073">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-orgceab8cc" class="outline-2">
|
||||
<h2 id="orgceab8cc"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6513d8e" class="outline-2">
|
||||
<h2 id="org6513d8e"><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-org56dea15" class="outline-2">
|
||||
<h2 id="org56dea15"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgd477ea3" class="outline-2">
|
||||
<h2 id="orgd477ea3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7a307fb" class="outline-3">
|
||||
<h3 id="org7a307fb"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org1ef0df9" class="outline-3">
|
||||
<h3 id="org1ef0df9"><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="org16ea62d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bc1536" 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="org8a0f0b8"><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="orga39e681"><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="orge4971b4"><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="orgc2f870e"><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-org692b8e1" class="outline-4">
|
||||
<h4 id="org692b8e1"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgc0143e6" class="outline-4">
|
||||
<h4 id="orgc0143e6"><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="#org56dea15">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgd477ea3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd4c1fd" class="outline-5">
|
||||
<h5 id="orgbd4c1fd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org0789e3d" class="outline-5">
|
||||
<h5 id="org0789e3d"><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-org7c1f05b" class="outline-5">
|
||||
<h5 id="org7c1f05b"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4f55d5c" class="outline-5">
|
||||
<h5 id="org4f55d5c"><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-orge7756bd" class="outline-4">
|
||||
<h4 id="orge7756bd"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgc0d2841" class="outline-4">
|
||||
<h4 id="orgc0d2841"><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="#org56dea15">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgd477ea3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d8026" class="outline-5">
|
||||
<h5 id="org83d8026"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org0958332" class="outline-5">
|
||||
<h5 id="org0958332"><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-org72848df" class="outline-5">
|
||||
<h5 id="org72848df"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org58d5713" class="outline-5">
|
||||
<h5 id="org58d5713"><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-org09dcd49" class="outline-3">
|
||||
<h3 id="org09dcd49"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org42a8e23" class="outline-3">
|
||||
<h3 id="org42a8e23"><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-orgc1c8c2d" class="outline-4">
|
||||
<h4 id="orgc1c8c2d"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgb09a46a" class="outline-4">
|
||||
<h4 id="orgb09a46a"><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-org0965ac5" class="outline-4">
|
||||
<h4 id="org0965ac5"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org56e8b18" class="outline-4">
|
||||
<h4 id="org56e8b18"><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-org96bae75" class="outline-4">
|
||||
<h4 id="org96bae75"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org9762a1a" class="outline-4">
|
||||
<h4 id="org9762a1a"><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="#org8ccb585">3.2</a>.
|
||||
See section <a href="#orgd8cc67f">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org8ccb585">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgcd2ddf2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgf125dc6">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgcd2ddf2">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="#org7686d45">5</a>.
|
||||
See section <a href="#org6025142">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="#org7686d45">5</a>.
|
||||
the current coordinates. See section <a href="#org6025142">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d49de" class="outline-2">
|
||||
<h2 id="orgc0d49de"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgce3e0b8" class="outline-2">
|
||||
<h2 id="orgce3e0b8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgadb1462" class="outline-3">
|
||||
<h3 id="orgadb1462"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org9b963c7" class="outline-3">
|
||||
<h3 id="org9b963c7"><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-org8ccb585" class="outline-3">
|
||||
<h3 id="org8ccb585"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgd8cc67f" class="outline-3">
|
||||
<h3 id="orgd8cc67f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org7417f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4557672" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd2ddf2" class="outline-3">
|
||||
<h3 id="orgcd2ddf2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgf125dc6" class="outline-3">
|
||||
<h3 id="orgf125dc6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgc45c7bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6994c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e1e626" class="outline-2">
|
||||
<h2 id="org7e1e626"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org15ab87f" class="outline-2">
|
||||
<h2 id="org15ab87f"><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-orgbdc073d" class="outline-3">
|
||||
<h3 id="orgbdc073d"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org894b972" class="outline-3">
|
||||
<h3 id="org894b972"><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="orgadc1bff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a8f662" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37b6cd5" class="outline-3">
|
||||
<h3 id="org37b6cd5"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org46718d9" class="outline-3">
|
||||
<h3 id="org46718d9"><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="orgf89e133" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge828c0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7686d45" class="outline-2">
|
||||
<h2 id="org7686d45"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6025142" class="outline-2">
|
||||
<h2 id="org6025142"><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-orgebc31c1" class="outline-3">
|
||||
<h3 id="orgebc31c1"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgb1a2f85" class="outline-3">
|
||||
<h3 id="orgb1a2f85"><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-orge0859ed" class="outline-4">
|
||||
<h4 id="orge0859ed"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org183ea9a" class="outline-4">
|
||||
<h4 id="org183ea9a"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org2e880c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d3635c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a70eba" class="outline-4">
|
||||
<h4 id="org7a70eba"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org19d0c23" class="outline-4">
|
||||
<h4 id="org19d0c23"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org684f9d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbca7682" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab8b425" class="outline-4">
|
||||
<h4 id="orgab8b425"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc15bc57" class="outline-4">
|
||||
<h4 id="orgc15bc57"><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> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org501bcde" class="outline-3">
|
||||
<h3 id="org501bcde"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org7ac9335" class="outline-3">
|
||||
<h3 id="org7ac9335"><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-org6ec6f84" class="outline-4">
|
||||
<h4 id="org6ec6f84"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org1a49b33" class="outline-4">
|
||||
<h4 id="org1a49b33"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgb2d7344" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org125dd3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26e8db2" class="outline-4">
|
||||
<h4 id="org26e8db2"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgeef6ca6" class="outline-4">
|
||||
<h4 id="orgeef6ca6"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgf5ea919" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee0d114" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4c81991" class="outline-4">
|
||||
<h4 id="org4c81991"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga35c073" class="outline-4">
|
||||
<h4 id="orga35c073"><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> (
|
||||
@ -4088,7 +4088,7 @@ 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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org099ea4d">-</a></li>
|
||||
<li><a href="#org92c0548">1. Data types</a>
|
||||
<li><a href="#orgc55a35a">-</a></li>
|
||||
<li><a href="#orgb012585">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org97b4383">1.1. Vector</a></li>
|
||||
<li><a href="#orgc5dd414">1.2. Matrix</a></li>
|
||||
<li><a href="#org07b8338">1.3. Tensor</a></li>
|
||||
<li><a href="#orge66d07c">1.4. Reshaping</a>
|
||||
<li><a href="#orgd1bdabd">1.1. Vector</a></li>
|
||||
<li><a href="#org66acd4c">1.2. Matrix</a></li>
|
||||
<li><a href="#org8a04519">1.3. Tensor</a></li>
|
||||
<li><a href="#org5e4741d">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org986a38a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org45a79a1">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org0db1ed3">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org98dbf12">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org17f6ec5">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orga375be5">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org0cdbe30">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf04424f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgbbff41b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org430eb36">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org0e7d93d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgf07e3fb">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org412ad4a">1.5. Access macros</a></li>
|
||||
<li><a href="#org5b825fa">1.6. Set all elements</a>
|
||||
<li><a href="#orgb67c6d5">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb3bddc2">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org026e754">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf5b2f66">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org5f1e0d0">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgaeb0518">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge4179e2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgbac3a03">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63a5812">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgbb9ba73">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdccaddb">2. Matrix operations</a>
|
||||
<li><a href="#orgbb49279">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org432e75b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org173d6ad">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org2ba8c76">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9d5a399">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org77d815f">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org2a2443e">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb4a5676">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgd195bb6">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org52432dd">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orga94cbcb">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgec25488">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgbcb29c3">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d26e94">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org051af4a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org099ea4d" class="outline-2">
|
||||
<h2 id="org099ea4d">-</h2>
|
||||
<div class="outline-text-2" id="text-org099ea4d">
|
||||
<div id="outline-container-orgc55a35a" class="outline-2">
|
||||
<h2 id="orgc55a35a">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc55a35a">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92c0548" class="outline-2">
|
||||
<h2 id="org92c0548"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgb012585" class="outline-2">
|
||||
<h2 id="orgb012585"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org97b4383" class="outline-3">
|
||||
<h3 id="org97b4383"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgd1bdabd" class="outline-3">
|
||||
<h3 id="orgd1bdabd"><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">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5dd414" class="outline-3">
|
||||
<h3 id="orgc5dd414"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org66acd4c" class="outline-3">
|
||||
<h3 id="org66acd4c"><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">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07b8338" class="outline-3">
|
||||
<h3 id="org07b8338"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org8a04519" class="outline-3">
|
||||
<h3 id="org8a04519"><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">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge66d07c" class="outline-3">
|
||||
<h3 id="orge66d07c"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org5e4741d" class="outline-3">
|
||||
<h3 id="org5e4741d"><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-org986a38a" class="outline-4">
|
||||
<h4 id="org986a38a"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org0cdbe30" class="outline-4">
|
||||
<h4 id="org0cdbe30"><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>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45a79a1" class="outline-4">
|
||||
<h4 id="org45a79a1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf04424f" class="outline-4">
|
||||
<h4 id="orgf04424f"><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>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0db1ed3" class="outline-4">
|
||||
<h4 id="org0db1ed3"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgbbff41b" class="outline-4">
|
||||
<h4 id="orgbbff41b"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98dbf12" class="outline-4">
|
||||
<h4 id="org98dbf12"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org430eb36" class="outline-4">
|
||||
<h4 id="org430eb36"><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>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17f6ec5" class="outline-4">
|
||||
<h4 id="org17f6ec5"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org0e7d93d" class="outline-4">
|
||||
<h4 id="org0e7d93d"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga375be5" class="outline-4">
|
||||
<h4 id="orga375be5"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgf07e3fb" class="outline-4">
|
||||
<h4 id="orgf07e3fb"><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>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org412ad4a" class="outline-3">
|
||||
<h3 id="org412ad4a"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgb67c6d5" class="outline-3">
|
||||
<h3 id="orgb67c6d5"><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
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b825fa" class="outline-3">
|
||||
<h3 id="org5b825fa"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgb3bddc2" class="outline-3">
|
||||
<h3 id="orgb3bddc2"><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-org026e754" class="outline-4">
|
||||
<h4 id="org026e754"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgaeb0518" class="outline-4">
|
||||
<h4 id="orgaeb0518"><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>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5b2f66" class="outline-4">
|
||||
<h4 id="orgf5b2f66"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orge4179e2" class="outline-4">
|
||||
<h4 id="orge4179e2"><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>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f1e0d0" class="outline-4">
|
||||
<h4 id="org5f1e0d0"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgbac3a03" class="outline-4">
|
||||
<h4 id="orgbac3a03"><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>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63a5812" class="outline-3">
|
||||
<h3 id="org63a5812"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgbb9ba73" class="outline-3">
|
||||
<h3 id="orgbb9ba73"><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>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdccaddb" class="outline-2">
|
||||
<h2 id="orgdccaddb"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgbb49279" class="outline-2">
|
||||
<h2 id="orgbb49279"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org432e75b" class="outline-3">
|
||||
<h3 id="org432e75b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org2a2443e" class="outline-3">
|
||||
<h3 id="org2a2443e"><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:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org36d89c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f4739d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org173d6ad" class="outline-3">
|
||||
<h3 id="org173d6ad"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb4a5676" class="outline-3">
|
||||
<h3 id="orgb4a5676"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1022,7 +1022,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org6304c6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05531db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ba8c76" class="outline-3">
|
||||
<h3 id="org2ba8c76"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgd195bb6" class="outline-3">
|
||||
<h3 id="orgd195bb6"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org56bb0eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab7be63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d5a399" class="outline-3">
|
||||
<h3 id="org9d5a399"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org52432dd" class="outline-3">
|
||||
<h3 id="org52432dd"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1334,7 +1334,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org7a1a565" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38731e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77d815f" class="outline-3">
|
||||
<h3 id="org77d815f"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orga94cbcb" class="outline-3">
|
||||
<h3 id="orga94cbcb"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgaa0d255" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05e7e09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec25488" class="outline-4">
|
||||
<h4 id="orgec25488"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgbcb29c3" class="outline-4">
|
||||
<h4 id="orgbcb29c3"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d26e94" class="outline-3">
|
||||
<h3 id="org9d26e94"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org051af4a" class="outline-3">
|
||||
<h3 id="org051af4a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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="#orgb87b78d">1. Context handling</a>
|
||||
<li><a href="#orgf3e855c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org965437b">1.1. Data structure</a></li>
|
||||
<li><a href="#org78b0d50">1.2. Creation</a></li>
|
||||
<li><a href="#org4133663">1.3. Locking</a></li>
|
||||
<li><a href="#org03e3c18">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6f02ef0">1.5. Destroy</a></li>
|
||||
<li><a href="#org7742eff">1.1. Data structure</a></li>
|
||||
<li><a href="#org784a101">1.2. Creation</a></li>
|
||||
<li><a href="#org4cc355f">1.3. Locking</a></li>
|
||||
<li><a href="#org36202b9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf818c13">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb87b78d" class="outline-2">
|
||||
<h2 id="orgb87b78d"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgf3e855c" class="outline-2">
|
||||
<h2 id="orgf3e855c"><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="org10809e8"><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="org0193aec"><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-org965437b" class="outline-3">
|
||||
<h3 id="org965437b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7742eff" class="outline-3">
|
||||
<h3 id="org7742eff"><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="#org78b0d50"><code>qmckl_context_create</code></a> <a href="#org6f02ef0"><code>qmckl_context_destroy</code></a> and <a href="#org03e3c18"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org784a101"><code>qmckl_context_create</code></a> <a href="#orgf818c13"><code>qmckl_context_destroy</code></a> and <a href="#org36202b9"><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-org78b0d50" class="outline-3">
|
||||
<h3 id="org78b0d50"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org784a101" class="outline-3">
|
||||
<h3 id="org784a101"><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-org4133663" class="outline-3">
|
||||
<h3 id="org4133663"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org4cc355f" class="outline-3">
|
||||
<h3 id="org4cc355f"><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-org03e3c18" class="outline-3">
|
||||
<h3 id="org03e3c18"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org36202b9" class="outline-3">
|
||||
<h3 id="org36202b9"><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-org6f02ef0" class="outline-3">
|
||||
<h3 id="org6f02ef0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf818c13" class="outline-3">
|
||||
<h3 id="orgf818c13"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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="#org82ea8b4">1. Context</a>
|
||||
<li><a href="#org16bf9a3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org35016f2">1.1. Data structure</a></li>
|
||||
<li><a href="#org3e892f4">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb93d292">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgae0f1a4">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1e61d84">1.5. Test</a></li>
|
||||
<li><a href="#org2d75965">1.1. Data structure</a></li>
|
||||
<li><a href="#org27034f4">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf8bfca6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdf97a00">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf84ce82">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31a67e3">2. Computation</a>
|
||||
<li><a href="#org12ac679">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc6ae65">2.1. Determinant matrix</a>
|
||||
<li><a href="#org6c92229">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4e3b27">2.1.1. Get</a></li>
|
||||
<li><a href="#org1841be7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4cc0328">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0599df0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgca96a61">2.1.5. Test</a></li>
|
||||
<li><a href="#orgaf431e5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbfc8ea3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7413d9f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org28ad252">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd50baad">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9b297e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org1c2bdbc">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8600a48">2.2.1. Get</a></li>
|
||||
<li><a href="#org8607cee">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7f4d5ad">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfb5da5c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgb6c2faf">2.2.1. Get</a></li>
|
||||
<li><a href="#org1d8d05f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgce2cb85">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf896fd6">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-org82ea8b4" class="outline-2">
|
||||
<h2 id="org82ea8b4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org16bf9a3" class="outline-2">
|
||||
<h2 id="org16bf9a3"><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-org35016f2" class="outline-3">
|
||||
<h3 id="org35016f2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2d75965" class="outline-3">
|
||||
<h3 id="org2d75965"><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-org3e892f4" class="outline-3">
|
||||
<h3 id="org3e892f4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org27034f4" class="outline-3">
|
||||
<h3 id="org27034f4"><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-orgb93d292" class="outline-3">
|
||||
<h3 id="orgb93d292"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf8bfca6" class="outline-3">
|
||||
<h3 id="orgf8bfca6"><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-orgae0f1a4" class="outline-3">
|
||||
<h3 id="orgae0f1a4"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgdf97a00" class="outline-3">
|
||||
<h3 id="orgdf97a00"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1e61d84" class="outline-3">
|
||||
<h3 id="org1e61d84"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgf84ce82" class="outline-3">
|
||||
<h3 id="orgf84ce82"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org31a67e3" class="outline-2">
|
||||
<h2 id="org31a67e3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org12ac679" class="outline-2">
|
||||
<h2 id="org12ac679"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdc6ae65" class="outline-3">
|
||||
<h3 id="orgdc6ae65"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org6c92229" class="outline-3">
|
||||
<h3 id="org6c92229"><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-orgf4e3b27" class="outline-4">
|
||||
<h4 id="orgf4e3b27"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf431e5" class="outline-4">
|
||||
<h4 id="orgaf431e5"><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-org1841be7" class="outline-4">
|
||||
<h4 id="org1841be7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbfc8ea3" class="outline-4">
|
||||
<h4 id="orgbfc8ea3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cc0328" class="outline-4">
|
||||
<h4 id="org4cc0328"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7413d9f" class="outline-4">
|
||||
<h4 id="org7413d9f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orga21154a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fcb853" 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-org0599df0" class="outline-4">
|
||||
<h4 id="org0599df0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org28ad252" class="outline-4">
|
||||
<h4 id="org28ad252"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org3003133" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12c00b8" 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-orgca96a61" class="outline-4">
|
||||
<h4 id="orgca96a61"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd50baad" class="outline-4">
|
||||
<h4 id="orgd50baad"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9b297e" class="outline-3">
|
||||
<h3 id="orgd9b297e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org1c2bdbc" class="outline-3">
|
||||
<h3 id="org1c2bdbc"><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-org8600a48" class="outline-4">
|
||||
<h4 id="org8600a48"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb6c2faf" class="outline-4">
|
||||
<h4 id="orgb6c2faf"><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-org8607cee" class="outline-4">
|
||||
<h4 id="org8607cee"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1d8d05f" class="outline-4">
|
||||
<h4 id="org1d8d05f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f4d5ad" class="outline-4">
|
||||
<h4 id="org7f4d5ad"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgce2cb85" class="outline-4">
|
||||
<h4 id="orgce2cb85"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org1a983cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22e4e63" 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-orgfb5da5c" class="outline-4">
|
||||
<h4 id="orgfb5da5c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf896fd6" class="outline-4">
|
||||
<h4 id="orgf896fd6"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org89adead" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2439947" 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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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="#org42d5b51">1. Squared distance</a>
|
||||
<li><a href="#org6d92064">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4136dcb">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org29ed15b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org467c69a">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgf91a764">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a7ad31">2. Distance</a>
|
||||
<li><a href="#org9282984">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3da0b1f">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org65243ee">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org95ae05d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7ef1439">2.1.2. C header</a></li>
|
||||
<li><a href="#org56936e9">2.1.3. Source</a></li>
|
||||
<li><a href="#orgaf2d843">2.1.4. Performance</a></li>
|
||||
<li><a href="#org7e30cca">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbf06b40">2.1.2. C header</a></li>
|
||||
<li><a href="#org0350363">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd59879d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge85dbef">3. Rescaled Distance</a>
|
||||
<li><a href="#orgbc130c2">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2dc9240">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0c1d074">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd12abe">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0fab8b9">3.1.2. C header</a></li>
|
||||
<li><a href="#org18d94f1">3.1.3. Source</a></li>
|
||||
<li><a href="#org288fb0a">3.1.4. Performance</a></li>
|
||||
<li><a href="#org947120a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7c28be7">3.1.2. C header</a></li>
|
||||
<li><a href="#org4b09420">3.1.3. Source</a></li>
|
||||
<li><a href="#org21f9919">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga276be0">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgca0ea07">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org62662ed">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org8a64c78">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42d5b51" class="outline-2">
|
||||
<h2 id="org42d5b51"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org6d92064" class="outline-2">
|
||||
<h2 id="org6d92064"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4136dcb" class="outline-3">
|
||||
<h3 id="org4136dcb"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org29ed15b" class="outline-3">
|
||||
<h3 id="org29ed15b"><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="orgf5f5178" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac14bbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org467c69a" class="outline-4">
|
||||
<h4 id="org467c69a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgf91a764" class="outline-4">
|
||||
<h4 id="orgf91a764"><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-org4a7ad31" class="outline-2">
|
||||
<h2 id="org4a7ad31"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org9282984" class="outline-2">
|
||||
<h2 id="org9282984"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3da0b1f" class="outline-3">
|
||||
<h3 id="org3da0b1f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org65243ee" class="outline-3">
|
||||
<h3 id="org65243ee"><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="org20932d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f494ef" 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-org95ae05d" class="outline-4">
|
||||
<h4 id="org95ae05d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7e30cca" class="outline-4">
|
||||
<h4 id="org7e30cca"><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-org7ef1439" class="outline-4">
|
||||
<h4 id="org7ef1439"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbf06b40" class="outline-4">
|
||||
<h4 id="orgbf06b40"><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-org56936e9" class="outline-4">
|
||||
<h4 id="org56936e9"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0350363" class="outline-4">
|
||||
<h4 id="org0350363"><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-orgaf2d843" class="outline-4">
|
||||
<h4 id="orgaf2d843"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd59879d" class="outline-4">
|
||||
<h4 id="orgd59879d"><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-orge85dbef" class="outline-2">
|
||||
<h2 id="orge85dbef"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgbc130c2" class="outline-2">
|
||||
<h2 id="orgbc130c2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2dc9240" class="outline-3">
|
||||
<h3 id="org2dc9240"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0c1d074" class="outline-3">
|
||||
<h3 id="org0c1d074"><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="org1de6b13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4c82c8" 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-orgfd12abe" class="outline-4">
|
||||
<h4 id="orgfd12abe"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org947120a" class="outline-4">
|
||||
<h4 id="org947120a"><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-org0fab8b9" class="outline-4">
|
||||
<h4 id="org0fab8b9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7c28be7" class="outline-4">
|
||||
<h4 id="org7c28be7"><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-org18d94f1" class="outline-4">
|
||||
<h4 id="org18d94f1"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4b09420" class="outline-4">
|
||||
<h4 id="org4b09420"><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-org288fb0a" class="outline-4">
|
||||
<h4 id="org288fb0a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org21f9919" class="outline-4">
|
||||
<h4 id="org21f9919"><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-orga276be0" class="outline-2">
|
||||
<h2 id="orga276be0"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgca0ea07" class="outline-2">
|
||||
<h2 id="orgca0ea07"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org62662ed" class="outline-3">
|
||||
<h3 id="org62662ed"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org8a64c78" class="outline-3">
|
||||
<h3 id="org8a64c78"><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="org2bf3878" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb5b230" 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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org79acf47">1. Context</a>
|
||||
<li><a href="#org9a5b7b2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf2af8f">1.1. Data structure</a></li>
|
||||
<li><a href="#org10746cd">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orge5649c4">1.3. Access functions</a>
|
||||
<li><a href="#orgfee4984">1.1. Data structure</a></li>
|
||||
<li><a href="#org5b97d12">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org01404d4">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org030b0f5">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbe9ab38">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org551615e">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org0962dba">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc134709">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgca1ef80">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2de37f9">1.4. Test</a></li>
|
||||
<li><a href="#orgd9a0a67">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga302ffc">2. Computation</a>
|
||||
<li><a href="#org869258c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge7d508a">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org9a47b87">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org815f3f9">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf06220b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfa56f1a">2.1.3. Test</a></li>
|
||||
<li><a href="#org34fe5c3">2.1.1. Get</a></li>
|
||||
<li><a href="#org57300af">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc25c9f4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1a8815">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org1732f11">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0e93c11">2.2.1. Get</a></li>
|
||||
<li><a href="#orga02c365">2.2.2. Compute</a></li>
|
||||
<li><a href="#org28fc2db">2.2.3. Test</a></li>
|
||||
<li><a href="#org350e3f6">2.2.1. Get</a></li>
|
||||
<li><a href="#orga9908fe">2.2.2. Compute</a></li>
|
||||
<li><a href="#org63b9083">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge01cf55">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4de2cf0">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3a825dc">2.3.1. Get</a></li>
|
||||
<li><a href="#org8a75b15">2.3.2. Compute</a></li>
|
||||
<li><a href="#org31b06d0">2.3.3. Test</a></li>
|
||||
<li><a href="#org2860976">2.3.1. Get</a></li>
|
||||
<li><a href="#org94d2f0b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org261c2d6">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org14b414a">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgbce2a89">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6e6ec7">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb6f9b35">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc93f878">2.4.3. Test</a></li>
|
||||
<li><a href="#orga463f43">2.4.1. Get</a></li>
|
||||
<li><a href="#org1fca394">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd5e8e98">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf82a7b7">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org26c72d1">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79acf47" class="outline-2">
|
||||
<h2 id="org79acf47"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9a5b7b2" class="outline-2">
|
||||
<h2 id="org9a5b7b2"><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:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf2af8f" class="outline-3">
|
||||
<h3 id="orgdf2af8f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfee4984" class="outline-3">
|
||||
<h3 id="orgfee4984"><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">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10746cd" class="outline-3">
|
||||
<h3 id="org10746cd"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5b97d12" class="outline-3">
|
||||
<h3 id="org5b97d12"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5649c4" class="outline-3">
|
||||
<h3 id="orge5649c4"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org01404d4" class="outline-3">
|
||||
<h3 id="org01404d4"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org030b0f5" class="outline-4">
|
||||
<h4 id="org030b0f5"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org0962dba" class="outline-4">
|
||||
<h4 id="org0962dba"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe9ab38" class="outline-4">
|
||||
<h4 id="orgbe9ab38"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc134709" class="outline-4">
|
||||
<h4 id="orgc134709"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org551615e" class="outline-4">
|
||||
<h4 id="org551615e"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgca1ef80" class="outline-4">
|
||||
<h4 id="orgca1ef80"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2de37f9" class="outline-3">
|
||||
<h3 id="org2de37f9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd9a0a67" class="outline-3">
|
||||
<h3 id="orgd9a0a67"><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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga302ffc" class="outline-2">
|
||||
<h2 id="orga302ffc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org869258c" class="outline-2">
|
||||
<h2 id="org869258c"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7d508a" class="outline-3">
|
||||
<h3 id="orge7d508a"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org9a47b87" class="outline-3">
|
||||
<h3 id="org9a47b87"><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-org815f3f9" class="outline-4">
|
||||
<h4 id="org815f3f9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org34fe5c3" class="outline-4">
|
||||
<h4 id="org34fe5c3"><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>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf06220b" class="outline-4">
|
||||
<h4 id="orgf06220b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org57300af" class="outline-4">
|
||||
<h4 id="org57300af"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge140572" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a1cc72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa56f1a" class="outline-4">
|
||||
<h4 id="orgfa56f1a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc25c9f4" class="outline-4">
|
||||
<h4 id="orgc25c9f4"><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>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a8815" class="outline-3">
|
||||
<h3 id="orgd1a8815"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org1732f11" class="outline-3">
|
||||
<h3 id="org1732f11"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e93c11" class="outline-4">
|
||||
<h4 id="org0e93c11"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org350e3f6" class="outline-4">
|
||||
<h4 id="org350e3f6"><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_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>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga02c365" class="outline-4">
|
||||
<h4 id="orga02c365"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orga9908fe" class="outline-4">
|
||||
<h4 id="orga9908fe"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org25422dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc820ab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28fc2db" class="outline-4">
|
||||
<h4 id="org28fc2db"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org63b9083" class="outline-4">
|
||||
<h4 id="org63b9083"><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: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge01cf55" class="outline-3">
|
||||
<h3 id="orge01cf55"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4de2cf0" class="outline-3">
|
||||
<h3 id="org4de2cf0"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org3a825dc" class="outline-4">
|
||||
<h4 id="org3a825dc"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2860976" class="outline-4">
|
||||
<h4 id="org2860976"><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_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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a75b15" class="outline-4">
|
||||
<h4 id="org8a75b15"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org94d2f0b" class="outline-4">
|
||||
<h4 id="org94d2f0b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org77ceb0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e4eae2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31b06d0" class="outline-4">
|
||||
<h4 id="org31b06d0"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org261c2d6" class="outline-4">
|
||||
<h4 id="org261c2d6"><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">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14b414a" class="outline-3">
|
||||
<h3 id="org14b414a"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgbce2a89" class="outline-3">
|
||||
<h3 id="orgbce2a89"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6e6ec7" class="outline-4">
|
||||
<h4 id="orgd6e6ec7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga463f43" class="outline-4">
|
||||
<h4 id="orga463f43"><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_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>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6f9b35" class="outline-4">
|
||||
<h4 id="orgb6f9b35"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org1fca394" class="outline-4">
|
||||
<h4 id="org1fca394"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgccb34f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd92e1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc93f878" class="outline-4">
|
||||
<h4 id="orgc93f878"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd5e8e98" class="outline-4">
|
||||
<h4 id="orgd5e8e98"><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;">en_potential</span>[walk_num];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf82a7b7" class="outline-3">
|
||||
<h3 id="orgf82a7b7"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org26c72d1" class="outline-3">
|
||||
<h3 id="org26c72d1"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge3c5281">-</a></li>
|
||||
<li><a href="#org11e3b2d">1. Decoding errors</a></li>
|
||||
<li><a href="#org3fb4ab1">2. Data structure in context</a></li>
|
||||
<li><a href="#orga5012bb">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8c7998d">4. Get the error</a></li>
|
||||
<li><a href="#org7b0c6f5">5. Failing</a></li>
|
||||
<li><a href="#org276a3e3">6. Last error</a>
|
||||
<li><a href="#org59e7ca8">-</a></li>
|
||||
<li><a href="#orgf762ad2">1. Decoding errors</a></li>
|
||||
<li><a href="#org6cd45b5">2. Data structure in context</a></li>
|
||||
<li><a href="#org47ef72b">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0d14b09">4. Get the error</a></li>
|
||||
<li><a href="#orgf0e66b6">5. Failing</a></li>
|
||||
<li><a href="#org9df164f">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org0c49905">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org31782fc">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0efb43f">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgf446be1">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgc653700">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2dea113">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3c5281" class="outline-2">
|
||||
<h2 id="orge3c5281">-</h2>
|
||||
<div class="outline-text-2" id="text-orge3c5281">
|
||||
<div id="outline-container-org59e7ca8" class="outline-2">
|
||||
<h2 id="org59e7ca8">-</h2>
|
||||
<div class="outline-text-2" id="text-org59e7ca8">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ 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="org9371001"><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="org63c1308"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org5301752" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org580ff03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11e3b2d" class="outline-2">
|
||||
<h2 id="org11e3b2d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgf762ad2" class="outline-2">
|
||||
<h2 id="orgf762ad2"><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
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3fb4ab1" class="outline-2">
|
||||
<h2 id="org3fb4ab1"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org6cd45b5" class="outline-2">
|
||||
<h2 id="org6cd45b5"><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
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5012bb" class="outline-2">
|
||||
<h2 id="orga5012bb"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org47ef72b" class="outline-2">
|
||||
<h2 id="org47ef72b"><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>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8c7998d" class="outline-2">
|
||||
<h2 id="org8c7998d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org0d14b09" class="outline-2">
|
||||
<h2 id="org0d14b09"><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
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7b0c6f5" class="outline-2">
|
||||
<h2 id="org7b0c6f5"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgf0e66b6" class="outline-2">
|
||||
<h2 id="orgf0e66b6"><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
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org276a3e3" class="outline-2">
|
||||
<h2 id="org276a3e3"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org9df164f" class="outline-2">
|
||||
<h2 id="org9df164f"><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>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0c49905" class="outline-3">
|
||||
<h3 id="org0c49905"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org31782fc" class="outline-3">
|
||||
<h3 id="org31782fc"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0efb43f" class="outline-2">
|
||||
<h2 id="org0efb43f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgf446be1" class="outline-2">
|
||||
<h2 id="orgf446be1"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc653700" class="outline-3">
|
||||
<h3 id="orgc653700"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2dea113" class="outline-3">
|
||||
<h3 id="org2dea113"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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="#org214b6cd">1. Python</a>
|
||||
<li><a href="#orgac77305">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1ded4e">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgd7d88de">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf60691">2. Fortran</a>
|
||||
<li><a href="#orga5a7ce2">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org43d6ee3">2.1. Checking errors</a></li>
|
||||
<li><a href="#org9b5bccc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org7fece38">2.1. Checking errors</a></li>
|
||||
<li><a href="#org948adaf">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org214b6cd" class="outline-2">
|
||||
<h2 id="org214b6cd"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgac77305" class="outline-2">
|
||||
<h2 id="orgac77305"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd1ded4e" class="outline-3">
|
||||
<h3 id="orgd1ded4e"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgd7d88de" class="outline-3">
|
||||
<h3 id="orgd7d88de"><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-orgcf60691" class="outline-2">
|
||||
<h2 id="orgcf60691"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orga5a7ce2" class="outline-2">
|
||||
<h2 id="orga5a7ce2"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org43d6ee3" class="outline-3">
|
||||
<h3 id="org43d6ee3"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org7fece38" class="outline-3">
|
||||
<h3 id="org7fece38"><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="orgdb86f6c"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org73f1bd7"><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-org9b5bccc" class="outline-3">
|
||||
<h3 id="org9b5bccc"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org948adaf" class="outline-3">
|
||||
<h3 id="org948adaf"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6016a89">1. Context</a>
|
||||
<li><a href="#orgbeae352">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9313c79">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcce1c24">1.2. Access functions</a></li>
|
||||
<li><a href="#orge04d584">1.1. Data structure</a></li>
|
||||
<li><a href="#org4dc0ec5">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50d05a7">2. Computation</a>
|
||||
<li><a href="#org1db249f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5afc149">2.1. Kinetic energy</a>
|
||||
<li><a href="#org2d71cd0">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5026eff">2.1.1. Get</a></li>
|
||||
<li><a href="#org233b67c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb8b1fcf">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga31a991">2.1.4. Test</a></li>
|
||||
<li><a href="#org39aef15">2.1.1. Get</a></li>
|
||||
<li><a href="#org1360688">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3174b6b">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd5c0858">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb1f2f9c">2.2. Potential energy</a>
|
||||
<li><a href="#org7c13228">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3a0387a">2.2.1. Get</a></li>
|
||||
<li><a href="#org5020a73">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgde2db83">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1de7098">2.2.4. Test</a></li>
|
||||
<li><a href="#orgb7ed8c0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac92067">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge39c83e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0eaa836">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgceac129">2.3. Local energy</a>
|
||||
<li><a href="#orgf705145">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org69f1c49">2.3.1. Get</a></li>
|
||||
<li><a href="#orgca1e7df">2.3.2. Provide</a></li>
|
||||
<li><a href="#org982e703">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgfc0b055">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd0f126a">2.3.1. Get</a></li>
|
||||
<li><a href="#org20396fb">2.3.2. Provide</a></li>
|
||||
<li><a href="#org323dbf7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdb17cb4">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org397b2b4">2.4. Drift vector</a>
|
||||
<li><a href="#orgcb99f87">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2fbee6">2.4.1. Get</a></li>
|
||||
<li><a href="#org30b4ade">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd3cdbbe">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga19863f">2.4.4. Test</a></li>
|
||||
<li><a href="#orga9b9f2b">2.4.1. Get</a></li>
|
||||
<li><a href="#orge2b7db4">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgdabaa3e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org96b2447">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6016a89" class="outline-2">
|
||||
<h2 id="org6016a89"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbeae352" class="outline-2">
|
||||
<h2 id="orgbeae352"><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:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9313c79" class="outline-3">
|
||||
<h3 id="org9313c79"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge04d584" class="outline-3">
|
||||
<h3 id="orge04d584"><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> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcce1c24" class="outline-3">
|
||||
<h3 id="orgcce1c24"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4dc0ec5" class="outline-3">
|
||||
<h3 id="org4dc0ec5"><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 local energy have been provided, the following
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50d05a7" class="outline-2">
|
||||
<h2 id="org50d05a7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1db249f" class="outline-2">
|
||||
<h2 id="org1db249f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5afc149" class="outline-3">
|
||||
<h3 id="org5afc149"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org2d71cd0" class="outline-3">
|
||||
<h3 id="org2d71cd0"><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:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5026eff" class="outline-4">
|
||||
<h4 id="org5026eff"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org39aef15" class="outline-4">
|
||||
<h4 id="org39aef15"><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>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org233b67c" class="outline-4">
|
||||
<h4 id="org233b67c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org1360688" class="outline-4">
|
||||
<h4 id="org1360688"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8b1fcf" class="outline-4">
|
||||
<h4 id="orgb8b1fcf"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3174b6b" class="outline-4">
|
||||
<h4 id="org3174b6b"><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="org419977f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8982b6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga31a991" class="outline-4">
|
||||
<h4 id="orga31a991"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgd5c0858" class="outline-4">
|
||||
<h4 id="orgd5c0858"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb1f2f9c" class="outline-3">
|
||||
<h3 id="orgb1f2f9c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org7c13228" class="outline-3">
|
||||
<h3 id="org7c13228"><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
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a0387a" class="outline-4">
|
||||
<h4 id="org3a0387a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb7ed8c0" class="outline-4">
|
||||
<h4 id="orgb7ed8c0"><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>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5020a73" class="outline-4">
|
||||
<h4 id="org5020a73"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgac92067" class="outline-4">
|
||||
<h4 id="orgac92067"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde2db83" class="outline-4">
|
||||
<h4 id="orgde2db83"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orge39c83e" class="outline-4">
|
||||
<h4 id="orge39c83e"><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="orgd9514b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0838da4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1de7098" class="outline-4">
|
||||
<h4 id="org1de7098"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0eaa836" class="outline-4">
|
||||
<h4 id="org0eaa836"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgceac129" class="outline-3">
|
||||
<h3 id="orgceac129"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgf705145" class="outline-3">
|
||||
<h3 id="orgf705145"><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.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org69f1c49" class="outline-4">
|
||||
<h4 id="org69f1c49"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd0f126a" class="outline-4">
|
||||
<h4 id="orgd0f126a"><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>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1e7df" class="outline-4">
|
||||
<h4 id="orgca1e7df"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org20396fb" class="outline-4">
|
||||
<h4 id="org20396fb"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org982e703" class="outline-4">
|
||||
<h4 id="org982e703"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org323dbf7" class="outline-4">
|
||||
<h4 id="org323dbf7"><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="orgff5f806" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbcd013" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc0b055" class="outline-4">
|
||||
<h4 id="orgfc0b055"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgdb17cb4" class="outline-4">
|
||||
<h4 id="orgdb17cb4"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org397b2b4" class="outline-3">
|
||||
<h3 id="org397b2b4"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgcb99f87" class="outline-3">
|
||||
<h3 id="orgcb99f87"><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
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2fbee6" class="outline-4">
|
||||
<h4 id="orgf2fbee6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga9b9f2b" class="outline-4">
|
||||
<h4 id="orga9b9f2b"><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>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30b4ade" class="outline-4">
|
||||
<h4 id="org30b4ade"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orge2b7db4" class="outline-4">
|
||||
<h4 id="orge2b7db4"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3cdbbe" class="outline-4">
|
||||
<h4 id="orgd3cdbbe"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgdabaa3e" class="outline-4">
|
||||
<h4 id="orgdabaa3e"><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="orge9c34c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cdf3e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga19863f" class="outline-4">
|
||||
<h4 id="orga19863f"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org96b2447" class="outline-4">
|
||||
<h4 id="org96b2447"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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="#org556e59e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgb46f4d1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org9e84881">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org73ef9c0">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org1ba3e1b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgeb60a91">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge6bf2d5">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6dd819f">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org556e59e" class="outline-2">
|
||||
<h2 id="org556e59e"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1ba3e1b" class="outline-2">
|
||||
<h2 id="org1ba3e1b"><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-orgb46f4d1" class="outline-2">
|
||||
<h2 id="orgb46f4d1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgeb60a91" class="outline-2">
|
||||
<h2 id="orgeb60a91"><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-org9e84881" class="outline-2">
|
||||
<h2 id="org9e84881"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orge6bf2d5" class="outline-2">
|
||||
<h2 id="orge6bf2d5"><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-org73ef9c0" class="outline-2">
|
||||
<h2 id="org73ef9c0"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org6dd819f" class="outline-2">
|
||||
<h2 id="org6dd819f"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga8f56b7">1. Context</a>
|
||||
<li><a href="#org985eb86">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb842896">1.1. Data structure</a></li>
|
||||
<li><a href="#org15caa45">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org6147011">1.3. Access functions</a>
|
||||
<li><a href="#orgefcf377">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc9f11b0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9dd3e0f">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8ae274">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgebbf8f1">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged1c0ce">1.4. Update</a>
|
||||
<li><a href="#orgd851736">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgc68138d">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org47b8357">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c2b4e6">2. Computation</a>
|
||||
<li><a href="#org0434c43">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org196267c">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org16c8bf5">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3c0bff">2.1.1. Get</a></li>
|
||||
<li><a href="#org786a984">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8381012">2.1.3. Compute</a></li>
|
||||
<li><a href="#org8617a4d">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org2eac673">2.1.1. Get</a></li>
|
||||
<li><a href="#org01e0fab">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgccb8b51">2.1.3. Compute</a></li>
|
||||
<li><a href="#org33ed8fb">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org395e6c8">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org0af3627">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2f4339d">2.2.1. Get</a></li>
|
||||
<li><a href="#org939a95e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8895e01">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge9277ee">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org36bd978">2.2.1. Get</a></li>
|
||||
<li><a href="#org51e0949">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdee730f">2.2.3. Compute</a></li>
|
||||
<li><a href="#org9002235">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36c623e">2.3. Test</a></li>
|
||||
<li><a href="#org94d3c49">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8f56b7" class="outline-2">
|
||||
<h2 id="orga8f56b7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org985eb86" class="outline-2">
|
||||
<h2 id="org985eb86"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb842896" class="outline-3">
|
||||
<h3 id="orgb842896"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgefcf377" class="outline-3">
|
||||
<h3 id="orgefcf377"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15caa45" class="outline-3">
|
||||
<h3 id="org15caa45"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc9f11b0" class="outline-3">
|
||||
<h3 id="orgc9f11b0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6147011" class="outline-3">
|
||||
<h3 id="org6147011"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org9dd3e0f" class="outline-3">
|
||||
<h3 id="org9dd3e0f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8ae274" class="outline-4">
|
||||
<h4 id="orgf8ae274"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgebbf8f1" class="outline-4">
|
||||
<h4 id="orgebbf8f1"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged1c0ce" class="outline-3">
|
||||
<h3 id="orged1c0ce"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-orgd851736" class="outline-3">
|
||||
<h3 id="orgd851736"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc68138d" class="outline-4">
|
||||
<h4 id="orgc68138d"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org47b8357" class="outline-4">
|
||||
<h4 id="org47b8357"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c2b4e6" class="outline-2">
|
||||
<h2 id="org4c2b4e6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0434c43" class="outline-2">
|
||||
<h2 id="org0434c43"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org196267c" class="outline-3">
|
||||
<h3 id="org196267c"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org16c8bf5" class="outline-3">
|
||||
<h3 id="org16c8bf5"><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-orgf3c0bff" class="outline-4">
|
||||
<h4 id="orgf3c0bff"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2eac673" class="outline-4">
|
||||
<h4 id="org2eac673"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org786a984" class="outline-4">
|
||||
<h4 id="org786a984"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org01e0fab" class="outline-4">
|
||||
<h4 id="org01e0fab"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8381012" class="outline-4">
|
||||
<h4 id="org8381012"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgccb8b51" class="outline-4">
|
||||
<h4 id="orgccb8b51"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3437fb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8392b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8617a4d" class="outline-4">
|
||||
<h4 id="org8617a4d"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org33ed8fb" class="outline-4">
|
||||
<h4 id="org33ed8fb"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org395e6c8" class="outline-3">
|
||||
<h3 id="org395e6c8"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org0af3627" class="outline-3">
|
||||
<h3 id="org0af3627"><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-org2f4339d" class="outline-4">
|
||||
<h4 id="org2f4339d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org36bd978" class="outline-4">
|
||||
<h4 id="org36bd978"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org939a95e" class="outline-4">
|
||||
<h4 id="org939a95e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org51e0949" class="outline-4">
|
||||
<h4 id="org51e0949"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8895e01" class="outline-4">
|
||||
<h4 id="org8895e01"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgdee730f" class="outline-4">
|
||||
<h4 id="orgdee730f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org9a3386c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6006b5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9277ee" class="outline-4">
|
||||
<h4 id="orge9277ee"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org9002235" class="outline-4">
|
||||
<h4 id="org9002235"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36c623e" class="outline-3">
|
||||
<h3 id="org36c623e"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org94d3c49" class="outline-3">
|
||||
<h3 id="org94d3c49"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab138b5">1. Context</a>
|
||||
<li><a href="#orgdbbb9ca">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org27234f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org799cd1d">1.2. Access functions</a></li>
|
||||
<li><a href="#org37878da">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge49ba9f">1.4. Test</a></li>
|
||||
<li><a href="#org23a3a61">1.1. Data structure</a></li>
|
||||
<li><a href="#orge52e1d7">1.2. Access functions</a></li>
|
||||
<li><a href="#orga7bb141">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb6d24dc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ddd726">2. Computation</a>
|
||||
<li><a href="#org81265c6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga1b965e">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org024e50a">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6dcb08d">2.1.1. Get</a></li>
|
||||
<li><a href="#org3963835">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7aa5001">2.1.3. Test</a></li>
|
||||
<li><a href="#org88705de">2.1.1. Get</a></li>
|
||||
<li><a href="#org2339d22">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf69b92e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c286fa">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5f43f3b">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6571192">2.2.1. Get</a></li>
|
||||
<li><a href="#org8a276b6">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgceeb4d6">2.2.3. Test</a></li>
|
||||
<li><a href="#org4068669">2.2.1. Get</a></li>
|
||||
<li><a href="#org899f9c0">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8b34559">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab138b5" class="outline-2">
|
||||
<h2 id="orgab138b5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdbbb9ca" class="outline-2">
|
||||
<h2 id="orgdbbb9ca"><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:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27234f3" class="outline-3">
|
||||
<h3 id="org27234f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org23a3a61" class="outline-3">
|
||||
<h3 id="org23a3a61"><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> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org799cd1d" class="outline-3">
|
||||
<h3 id="org799cd1d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge52e1d7" class="outline-3">
|
||||
<h3 id="orge52e1d7"><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
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37878da" class="outline-3">
|
||||
<h3 id="org37878da"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga7bb141" class="outline-3">
|
||||
<h3 id="orga7bb141"><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
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge49ba9f" class="outline-3">
|
||||
<h3 id="orge49ba9f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb6d24dc" class="outline-3">
|
||||
<h3 id="orgb6d24dc"><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;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ddd726" class="outline-2">
|
||||
<h2 id="org1ddd726"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org81265c6" class="outline-2">
|
||||
<h2 id="org81265c6"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1b965e" class="outline-3">
|
||||
<h3 id="orga1b965e"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org024e50a" class="outline-3">
|
||||
<h3 id="org024e50a"><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-org6dcb08d" class="outline-4">
|
||||
<h4 id="org6dcb08d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org88705de" class="outline-4">
|
||||
<h4 id="org88705de"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3963835" class="outline-4">
|
||||
<h4 id="org3963835"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2339d22" class="outline-4">
|
||||
<h4 id="org2339d22"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4c5e86b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org655face" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7aa5001" class="outline-4">
|
||||
<h4 id="org7aa5001"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgf69b92e" class="outline-4">
|
||||
<h4 id="orgf69b92e"><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>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c286fa" class="outline-3">
|
||||
<h3 id="org7c286fa"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5f43f3b" class="outline-3">
|
||||
<h3 id="org5f43f3b"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6571192" class="outline-4">
|
||||
<h4 id="org6571192"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4068669" class="outline-4">
|
||||
<h4 id="org4068669"><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_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>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a276b6" class="outline-4">
|
||||
<h4 id="org8a276b6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org899f9c0" class="outline-4">
|
||||
<h4 id="org899f9c0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3ac6842" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85d3a08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceeb4d6" class="outline-4">
|
||||
<h4 id="orgceeb4d6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8b34559" class="outline-4">
|
||||
<h4 id="org8b34559"><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>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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="#org665a0c1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orge9498e8">2. Precision</a></li>
|
||||
<li><a href="#orga1e251f">3. Range</a></li>
|
||||
<li><a href="#orgf589367">4. Helper functions</a></li>
|
||||
<li><a href="#org566c0e5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org90d0d19">2. Precision</a></li>
|
||||
<li><a href="#org2ad3335">3. Range</a></li>
|
||||
<li><a href="#org374ffa0">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org665a0c1" class="outline-2">
|
||||
<h2 id="org665a0c1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org566c0e5" class="outline-2">
|
||||
<h2 id="org566c0e5"><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="orgb88d29c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c27979" 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-orge9498e8" class="outline-2">
|
||||
<h2 id="orge9498e8"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org90d0d19" class="outline-2">
|
||||
<h2 id="org90d0d19"><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-orga1e251f" class="outline-2">
|
||||
<h2 id="orga1e251f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org2ad3335" class="outline-2">
|
||||
<h2 id="org2ad3335"><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-orgf589367" class="outline-2">
|
||||
<h2 id="orgf589367"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org374ffa0" class="outline-2">
|
||||
<h2 id="org374ffa0"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:56 -->
|
||||
<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="#orgd17992b">1. Context</a>
|
||||
<li><a href="#org194d22d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0eaf30f">1.1. Data structure</a></li>
|
||||
<li><a href="#orga2a84ab">1.2. Access functions</a>
|
||||
<li><a href="#org42eb3ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org532e7e3">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org40cfba0">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org5c3055b">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orge0bea31">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgdfaca68">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39fba38">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org783c1e1">1.4. Test</a></li>
|
||||
<li><a href="#orge1c7b83">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1bb8b2f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd17992b" class="outline-2">
|
||||
<h2 id="orgd17992b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org194d22d" class="outline-2">
|
||||
<h2 id="org194d22d"><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-org0eaf30f" class="outline-3">
|
||||
<h3 id="org0eaf30f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org42eb3ca" class="outline-3">
|
||||
<h3 id="org42eb3ca"><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-orga2a84ab" class="outline-3">
|
||||
<h3 id="orga2a84ab"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org532e7e3" class="outline-3">
|
||||
<h3 id="org532e7e3"><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-org40cfba0" class="outline-4">
|
||||
<h4 id="org40cfba0"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orge0bea31" class="outline-4">
|
||||
<h4 id="orge0bea31"><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-org5c3055b" class="outline-4">
|
||||
<h4 id="org5c3055b"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgdfaca68" class="outline-4">
|
||||
<h4 id="orgdfaca68"><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-org39fba38" class="outline-3">
|
||||
<h3 id="org39fba38"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge1c7b83" class="outline-3">
|
||||
<h3 id="orge1c7b83"><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-org783c1e1" class="outline-3">
|
||||
<h3 id="org783c1e1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1bb8b2f" class="outline-3">
|
||||
<h3 id="org1bb8b2f"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:56</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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="#orgd220f11">1. Headers</a></li>
|
||||
<li><a href="#orgf323bac">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgf811aca">1. Headers</a></li>
|
||||
<li><a href="#org0bb7762">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd75bd7b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org955c06c">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9444649">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7db24fc">2.1.2. C header</a></li>
|
||||
<li><a href="#org385d3df">2.1.3. C source</a></li>
|
||||
<li><a href="#org59a4157">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgca2cd5f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd8a2892">2.1.2. C header</a></li>
|
||||
<li><a href="#org6b831f2">2.1.3. C source</a></li>
|
||||
<li><a href="#orgee959d5">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e85457">3. Woodbury 2x2</a>
|
||||
<li><a href="#org36a47d3">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org2b8c9d0">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org4cb2891">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org26ed00d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1fa6f43">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdb7d988">3.1.3. C source</a></li>
|
||||
<li><a href="#orgc38b094">3.1.4. Performance</a></li>
|
||||
<li><a href="#org23a5582">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org463acf0">3.1.2. C header</a></li>
|
||||
<li><a href="#org71b0840">3.1.3. C source</a></li>
|
||||
<li><a href="#org49311eb">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org684a8f9">4. Woodbury 3x3</a>
|
||||
<li><a href="#org69b72ef">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgec1dac0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgb35372a">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9bc43b7">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org822e2b4">4.1.2. C header</a></li>
|
||||
<li><a href="#orgaa39d30">4.1.3. C source</a></li>
|
||||
<li><a href="#org8ffa15e">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org8af2909">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org028866e">4.1.2. C header</a></li>
|
||||
<li><a href="#orga723384">4.1.3. C source</a></li>
|
||||
<li><a href="#org27a4c28">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf46bebc">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org9c8e1e7">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org26f03f4">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org442b0ad">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org885962d">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc7740d4">5.1.2. C header</a></li>
|
||||
<li><a href="#org9ca3658">5.1.3. C source</a></li>
|
||||
<li><a href="#org1e6f9fd">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org9505185">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org82e51f5">5.1.2. C header</a></li>
|
||||
<li><a href="#orgea0e3a7">5.1.3. C source</a></li>
|
||||
<li><a href="#orgec4652a">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d65a0e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org5f720a5">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb86914">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgdd41a01">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga06f579">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaf4187e">6.1.2. C header</a></li>
|
||||
<li><a href="#org4f63256">6.1.3. C source</a></li>
|
||||
<li><a href="#org020d465">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcb48d6d">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org30ffe79">6.1.2. C header</a></li>
|
||||
<li><a href="#org5c1104a">6.1.3. C source</a></li>
|
||||
<li><a href="#org804123e">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62116a8">7. Helper Functions</a>
|
||||
<li><a href="#orgab879a3">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1bd3df2">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgd9949e1">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge3e70ed">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgeac8508">7.1.2. C header</a></li>
|
||||
<li><a href="#org66f96b3">7.1.3. C source</a></li>
|
||||
<li><a href="#org6c174bb">7.1.4. Performance</a></li>
|
||||
<li><a href="#org5c7749e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org613acd9">7.1.2. C header</a></li>
|
||||
<li><a href="#org0421063">7.1.3. C source</a></li>
|
||||
<li><a href="#org3f88412">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfaf9bde">8. End of files</a></li>
|
||||
<li><a href="#orgd746afc">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd220f11" class="outline-2">
|
||||
<h2 id="orgd220f11"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgf811aca" class="outline-2">
|
||||
<h2 id="orgf811aca"><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-orgf323bac" class="outline-2">
|
||||
<h2 id="orgf323bac"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org0bb7762" class="outline-2">
|
||||
<h2 id="org0bb7762"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd75bd7b" class="outline-3">
|
||||
<h3 id="orgd75bd7b"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org955c06c" class="outline-3">
|
||||
<h3 id="org955c06c"><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="org981d7e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ccb7c0" 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-org9444649" class="outline-4">
|
||||
<h4 id="org9444649"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgca2cd5f" class="outline-4">
|
||||
<h4 id="orgca2cd5f"><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-org7db24fc" class="outline-4">
|
||||
<h4 id="org7db24fc"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd8a2892" class="outline-4">
|
||||
<h4 id="orgd8a2892"><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-org385d3df" class="outline-4">
|
||||
<h4 id="org385d3df"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6b831f2" class="outline-4">
|
||||
<h4 id="org6b831f2"><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-org59a4157" class="outline-4">
|
||||
<h4 id="org59a4157"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgee959d5" class="outline-4">
|
||||
<h4 id="orgee959d5"><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-org0e85457" class="outline-2">
|
||||
<h2 id="org0e85457"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org36a47d3" class="outline-2">
|
||||
<h2 id="org36a47d3"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2b8c9d0" class="outline-3">
|
||||
<h3 id="org2b8c9d0"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org4cb2891" class="outline-3">
|
||||
<h3 id="org4cb2891"><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="orgf29ca62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org515ef9a" 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-org26ed00d" class="outline-4">
|
||||
<h4 id="org26ed00d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org23a5582" class="outline-4">
|
||||
<h4 id="org23a5582"><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-org1fa6f43" class="outline-4">
|
||||
<h4 id="org1fa6f43"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org463acf0" class="outline-4">
|
||||
<h4 id="org463acf0"><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-orgdb7d988" class="outline-4">
|
||||
<h4 id="orgdb7d988"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org71b0840" class="outline-4">
|
||||
<h4 id="org71b0840"><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-orgc38b094" class="outline-4">
|
||||
<h4 id="orgc38b094"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org49311eb" class="outline-4">
|
||||
<h4 id="org49311eb"><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-org684a8f9" class="outline-2">
|
||||
<h2 id="org684a8f9"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org69b72ef" class="outline-2">
|
||||
<h2 id="org69b72ef"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgec1dac0" class="outline-3">
|
||||
<h3 id="orgec1dac0"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgb35372a" class="outline-3">
|
||||
<h3 id="orgb35372a"><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="org043e1bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8797421" 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-org9bc43b7" class="outline-4">
|
||||
<h4 id="org9bc43b7"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8af2909" class="outline-4">
|
||||
<h4 id="org8af2909"><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-org822e2b4" class="outline-4">
|
||||
<h4 id="org822e2b4"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org028866e" class="outline-4">
|
||||
<h4 id="org028866e"><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-orgaa39d30" class="outline-4">
|
||||
<h4 id="orgaa39d30"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga723384" class="outline-4">
|
||||
<h4 id="orga723384"><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-org8ffa15e" class="outline-4">
|
||||
<h4 id="org8ffa15e"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org27a4c28" class="outline-4">
|
||||
<h4 id="org27a4c28"><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-orgf46bebc" class="outline-2">
|
||||
<h2 id="orgf46bebc"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org9c8e1e7" class="outline-2">
|
||||
<h2 id="org9c8e1e7"><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-org26f03f4" class="outline-3">
|
||||
<h3 id="org26f03f4"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org442b0ad" class="outline-3">
|
||||
<h3 id="org442b0ad"><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="org80fcdd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb9bc2e" 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-org885962d" class="outline-4">
|
||||
<h4 id="org885962d"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9505185" class="outline-4">
|
||||
<h4 id="org9505185"><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-orgc7740d4" class="outline-4">
|
||||
<h4 id="orgc7740d4"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org82e51f5" class="outline-4">
|
||||
<h4 id="org82e51f5"><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-org9ca3658" class="outline-4">
|
||||
<h4 id="org9ca3658"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgea0e3a7" class="outline-4">
|
||||
<h4 id="orgea0e3a7"><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-org1e6f9fd" class="outline-4">
|
||||
<h4 id="org1e6f9fd"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgec4652a" class="outline-4">
|
||||
<h4 id="orgec4652a"><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-org3d65a0e" class="outline-2">
|
||||
<h2 id="org3d65a0e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org5f720a5" class="outline-2">
|
||||
<h2 id="org5f720a5"><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-orgcb86914" class="outline-3">
|
||||
<h3 id="orgcb86914"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgdd41a01" class="outline-3">
|
||||
<h3 id="orgdd41a01"><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="orgbff7824" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3f79dc" 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-orga06f579" class="outline-4">
|
||||
<h4 id="orga06f579"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcb48d6d" class="outline-4">
|
||||
<h4 id="orgcb48d6d"><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-orgaf4187e" class="outline-4">
|
||||
<h4 id="orgaf4187e"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org30ffe79" class="outline-4">
|
||||
<h4 id="org30ffe79"><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-org4f63256" class="outline-4">
|
||||
<h4 id="org4f63256"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5c1104a" class="outline-4">
|
||||
<h4 id="org5c1104a"><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-org020d465" class="outline-4">
|
||||
<h4 id="org020d465"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org804123e" class="outline-4">
|
||||
<h4 id="org804123e"><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-org62116a8" class="outline-2">
|
||||
<h2 id="org62116a8"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgab879a3" class="outline-2">
|
||||
<h2 id="orgab879a3"><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-org1bd3df2" class="outline-3">
|
||||
<h3 id="org1bd3df2"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgd9949e1" class="outline-3">
|
||||
<h3 id="orgd9949e1"><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="org2c5d5fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20052ef" 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-orge3e70ed" class="outline-4">
|
||||
<h4 id="orge3e70ed"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5c7749e" class="outline-4">
|
||||
<h4 id="org5c7749e"><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-orgeac8508" class="outline-4">
|
||||
<h4 id="orgeac8508"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org613acd9" class="outline-4">
|
||||
<h4 id="org613acd9"><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-org66f96b3" class="outline-4">
|
||||
<h4 id="org66f96b3"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0421063" class="outline-4">
|
||||
<h4 id="org0421063"><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-org6c174bb" class="outline-4">
|
||||
<h4 id="org6c174bb"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3f88412" class="outline-4">
|
||||
<h4 id="org3f88412"><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-orgfaf9bde" class="outline-2">
|
||||
<h2 id="orgfaf9bde"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgd746afc" class="outline-2">
|
||||
<h2 id="orgd746afc"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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="#org68175c5">1. CHBrClF</a>
|
||||
<li><a href="#orgde04add">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org642ab16">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1499570">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org716eb60">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgc745855">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgd779068">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org04258fc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0c47f5d">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgab0748e">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefd869e">2. N2</a>
|
||||
<li><a href="#orge117507">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc1afef">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb87271a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd4c6e14">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org13df913">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcb08102">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgc9af50e">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68175c5" class="outline-2">
|
||||
<h2 id="org68175c5"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgde04add" class="outline-2">
|
||||
<h2 id="orgde04add"><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-org642ab16" class="outline-3">
|
||||
<h3 id="org642ab16"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgd779068" class="outline-3">
|
||||
<h3 id="orgd779068"><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-org1499570" class="outline-3">
|
||||
<h3 id="org1499570"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org04258fc" class="outline-3">
|
||||
<h3 id="org04258fc"><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-org716eb60" class="outline-3">
|
||||
<h3 id="org716eb60"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0c47f5d" class="outline-3">
|
||||
<h3 id="org0c47f5d"><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-orgc745855" class="outline-3">
|
||||
<h3 id="orgc745855"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgab0748e" class="outline-3">
|
||||
<h3 id="orgab0748e"><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-orgefd869e" class="outline-2">
|
||||
<h2 id="orgefd869e"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orge117507" class="outline-2">
|
||||
<h2 id="orge117507"><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-orgbc1afef" class="outline-3">
|
||||
<h3 id="orgbc1afef"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org13df913" class="outline-3">
|
||||
<h3 id="org13df913"><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-orgb87271a" class="outline-3">
|
||||
<h3 id="orgb87271a"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgcb08102" class="outline-3">
|
||||
<h3 id="orgcb08102"><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-orgd4c6e14" class="outline-3">
|
||||
<h3 id="orgd4c6e14"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgc9af50e" class="outline-3">
|
||||
<h3 id="orgc9af50e"><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: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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="#org434e539">1. Local functions</a>
|
||||
<li><a href="#orgb93d852">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1eb8868">1.1. Open file</a></li>
|
||||
<li><a href="#org98935ed">1.2. Electron</a></li>
|
||||
<li><a href="#org2a48f52">1.3. Nucleus</a>
|
||||
<li><a href="#org4f83250">1.1. Open file</a></li>
|
||||
<li><a href="#org07850f6">1.2. Electron</a></li>
|
||||
<li><a href="#org220d566">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdbb117">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0e6fffe">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org58f06be">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org8b1efd9">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org6b8b87e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb8e8273">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3693844">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org1984164">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4a779d9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8ed080b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org800779a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgd169d0f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc5b3ff1">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org2254fb1">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga549506">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org55776fd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org3130459">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org1c75255">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge78b096">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org167fa7c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org40b2f33">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgd90ae3f">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgfe274e1">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org36eb0f8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org974962b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5d7a64c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org6a549e5">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgbbd4c30">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf8fc2de">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org55c8286">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org558aa02">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgfdc2ab8">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org4aad6c7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org15f5e4f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgfd0c9bf">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5ff610b">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42665b2">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org813c63b">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgadb77b9">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd203468">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org0416c50">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgbc992c2">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgccfaf96">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orga1b6260">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf9329ae">2. Read everything</a></li>
|
||||
<li><a href="#orgcb7ee35">3. Test</a>
|
||||
<li><a href="#org7f1a2f6">2. Read everything</a></li>
|
||||
<li><a href="#orgf337791">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orga7e5f4a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org8a2b6db">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org437c5e1">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org90bccd5">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org2733c91">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5079cdd">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb0eeeee">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga7ba4c6">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-org434e539" class="outline-2">
|
||||
<h2 id="org434e539"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgb93d852" class="outline-2">
|
||||
<h2 id="orgb93d852"><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-org1eb8868" class="outline-3">
|
||||
<h3 id="org1eb8868"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org4f83250" class="outline-3">
|
||||
<h3 id="org4f83250"><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
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98935ed" class="outline-3">
|
||||
<h3 id="org98935ed"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org07850f6" class="outline-3">
|
||||
<h3 id="org07850f6"><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.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a48f52" class="outline-3">
|
||||
<h3 id="org2a48f52"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org220d566" class="outline-3">
|
||||
<h3 id="org220d566"><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.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdbb117" class="outline-4">
|
||||
<h4 id="orgbdbb117"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org8b1efd9" class="outline-4">
|
||||
<h4 id="org8b1efd9"><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;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e6fffe" class="outline-4">
|
||||
<h4 id="org0e6fffe"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org6b8b87e" class="outline-4">
|
||||
<h4 id="org6b8b87e"><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">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58f06be" class="outline-4">
|
||||
<h4 id="org58f06be"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgb8e8273" class="outline-4">
|
||||
<h4 id="orgb8e8273"><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
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3693844" class="outline-3">
|
||||
<h3 id="org3693844"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org1984164" class="outline-3">
|
||||
<h3 id="org1984164"><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.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a779d9" class="outline-4">
|
||||
<h4 id="org4a779d9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgfe274e1" class="outline-4">
|
||||
<h4 id="orgfe274e1"><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
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ed080b" class="outline-4">
|
||||
<h4 id="org8ed080b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org36eb0f8" class="outline-4">
|
||||
<h4 id="org36eb0f8"><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;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org800779a" class="outline-4">
|
||||
<h4 id="org800779a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org974962b" class="outline-4">
|
||||
<h4 id="org974962b"><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;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd169d0f" class="outline-4">
|
||||
<h4 id="orgd169d0f"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org5d7a64c" class="outline-4">
|
||||
<h4 id="org5d7a64c"><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;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5b3ff1" class="outline-4">
|
||||
<h4 id="orgc5b3ff1"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org6a549e5" class="outline-4">
|
||||
<h4 id="org6a549e5"><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">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2254fb1" class="outline-4">
|
||||
<h4 id="org2254fb1"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgbbd4c30" class="outline-4">
|
||||
<h4 id="orgbbd4c30"><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">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga549506" class="outline-4">
|
||||
<h4 id="orga549506"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgf8fc2de" class="outline-4">
|
||||
<h4 id="orgf8fc2de"><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">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55776fd" class="outline-4">
|
||||
<h4 id="org55776fd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org55c8286" class="outline-4">
|
||||
<h4 id="org55c8286"><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">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3130459" class="outline-4">
|
||||
<h4 id="org3130459"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org558aa02" class="outline-4">
|
||||
<h4 id="org558aa02"><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">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c75255" class="outline-4">
|
||||
<h4 id="org1c75255"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgfdc2ab8" class="outline-4">
|
||||
<h4 id="orgfdc2ab8"><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">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge78b096" class="outline-4">
|
||||
<h4 id="orge78b096"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org4aad6c7" class="outline-4">
|
||||
<h4 id="org4aad6c7"><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">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org167fa7c" class="outline-4">
|
||||
<h4 id="org167fa7c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org15f5e4f" class="outline-4">
|
||||
<h4 id="org15f5e4f"><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">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40b2f33" class="outline-4">
|
||||
<h4 id="org40b2f33"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgfd0c9bf" class="outline-4">
|
||||
<h4 id="orgfd0c9bf"><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">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90ae3f" class="outline-4">
|
||||
<h4 id="orgd90ae3f"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org5ff610b" class="outline-4">
|
||||
<h4 id="org5ff610b"><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">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org42665b2" class="outline-3">
|
||||
<h3 id="org42665b2"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org813c63b" class="outline-3">
|
||||
<h3 id="org813c63b"><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.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadb77b9" class="outline-4">
|
||||
<h4 id="orgadb77b9"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org0416c50" class="outline-4">
|
||||
<h4 id="org0416c50"><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;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd203468" class="outline-4">
|
||||
<h4 id="orgd203468"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgbc992c2" class="outline-4">
|
||||
<h4 id="orgbc992c2"><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">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccfaf96" class="outline-3">
|
||||
<h3 id="orgccfaf96"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orga1b6260" class="outline-3">
|
||||
<h3 id="orga1b6260"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf9329ae" class="outline-2">
|
||||
<h2 id="orgf9329ae"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org7f1a2f6" class="outline-2">
|
||||
<h2 id="org7f1a2f6"><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>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb7ee35" class="outline-2">
|
||||
<h2 id="orgcb7ee35"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgf337791" class="outline-2">
|
||||
<h2 id="orgf337791"><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
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7e5f4a" class="outline-4">
|
||||
<h4 id="orga7e5f4a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org2733c91" class="outline-4">
|
||||
<h4 id="org2733c91"><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>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a2b6db" class="outline-4">
|
||||
<h4 id="org8a2b6db"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org5079cdd" class="outline-4">
|
||||
<h4 id="org5079cdd"><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>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org437c5e1" class="outline-4">
|
||||
<h4 id="org437c5e1"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb0eeeee" class="outline-4">
|
||||
<h4 id="orgb0eeeee"><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>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90bccd5" class="outline-4">
|
||||
<h4 id="org90bccd5"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga7ba4c6" class="outline-4">
|
||||
<h4 id="orga7ba4c6"><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>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</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>
|
||||
<!-- 2022-11-16 Wed 21:37 -->
|
||||
<!-- 2022-11-16 Wed 21:57 -->
|
||||
<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="#org81f5ec7">1. Verificarlo probes</a>
|
||||
<li><a href="#org581a632">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org95913a4">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd0ef351">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orge592842">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd90feaf">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgae9b570">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org61dfa56">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbd489a5">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf7ffde7">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb98c9cb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdaa09b0">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="#orgd1bbac2">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org9f0f4b6">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81f5ec7" class="outline-2">
|
||||
<h2 id="org81f5ec7"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org581a632" class="outline-2">
|
||||
<h2 id="org581a632"><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-org95913a4" class="outline-3">
|
||||
<h3 id="org95913a4"><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-org61dfa56" class="outline-3">
|
||||
<h3 id="org61dfa56"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0ef351" class="outline-3">
|
||||
<h3 id="orgd0ef351"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgbd489a5" class="outline-3">
|
||||
<h3 id="orgbd489a5"><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>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge592842" class="outline-3">
|
||||
<h3 id="orge592842"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgf7ffde7" class="outline-3">
|
||||
<h3 id="orgf7ffde7"><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>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90feaf" class="outline-3">
|
||||
<h3 id="orgd90feaf"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgb98c9cb" class="outline-3">
|
||||
<h3 id="orgb98c9cb"><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>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae9b570" class="outline-3">
|
||||
<h3 id="orgae9b570"><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-orgdaa09b0" class="outline-3">
|
||||
<h3 id="orgdaa09b0"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1bbac2" class="outline-2">
|
||||
<h2 id="orgd1bbac2"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org9f0f4b6" class="outline-2">
|
||||
<h2 id="org9f0f4b6"><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>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:37</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:57</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