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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-02-11 Fri 15:09 -->
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<!-- 2022-02-14 Mon 09:30 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -361,7 +361,7 @@ and bug reports should be submitted at
|
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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: 2022-02-11 Fri 15:09</p>
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||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-02-11 Fri 15:08 -->
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<!-- 2022-02-14 Mon 09:30 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6eff5ed">1. Installing QMCkl</a>
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||||
<li><a href="#org1c9d143">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org91c54e8">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgeafde8a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgcb14c0f">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org84fe596">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="#org275b10f">2. Using QMCkl</a></li>
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||||
<li><a href="#orgdddfa5f">3. Developing in QMCkl</a>
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||||
<li><a href="#orga191d27">2. Using QMCkl</a></li>
|
||||
<li><a href="#org22dc281">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgc0dbf06">3.1. Literate programming</a></li>
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||||
<li><a href="#org126bf21">3.2. Source code editing</a></li>
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||||
<li><a href="#org509381f">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org98e5c83">3.4. Coding rules</a></li>
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||||
<li><a href="#org797fec1">3.5. Design of the library</a></li>
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<li><a href="#orgec416c2">3.6. Naming conventions</a></li>
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<li><a href="#orga7896e8">3.7. Application programming interface</a></li>
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<li><a href="#orgfe2aa4f">3.8. Global state</a></li>
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<li><a href="#org0fac4a4">3.9. Headers</a></li>
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<li><a href="#orgaf98b97">3.10. Low-level functions</a></li>
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<li><a href="#org421cf5f">3.11. High-level functions</a></li>
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||||
<li><a href="#orgc81dcc5">3.12. Numerical precision</a></li>
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||||
<li><a href="#org55ca209">3.13. Algorithms</a></li>
|
||||
<li><a href="#org2fa90a9">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgfee54bd">3.2. Source code editing</a></li>
|
||||
<li><a href="#org6f59cd0">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgf59fb61">3.4. Coding rules</a></li>
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||||
<li><a href="#org5e6c748">3.5. Design of the library</a></li>
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||||
<li><a href="#org78a0acf">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org86bfdd3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org778fdde">3.8. Global state</a></li>
|
||||
<li><a href="#orga74a2ee">3.9. Headers</a></li>
|
||||
<li><a href="#orgf7bf97f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd5a6778">3.11. High-level functions</a></li>
|
||||
<li><a href="#org723e3ae">3.12. Numerical precision</a></li>
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<li><a href="#orgf07beca">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-org6eff5ed" class="outline-2">
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||||
<h2 id="org6eff5ed"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org1c9d143" class="outline-2">
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||||
<h2 id="org1c9d143"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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||||
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||||
<div id="outline-container-org91c54e8" class="outline-3">
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<h3 id="org91c54e8"><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-orgcb14c0f" class="outline-3">
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<h3 id="orgcb14c0f"><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-orgeafde8a" class="outline-3">
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<h3 id="orgeafde8a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org84fe596" class="outline-3">
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<h3 id="org84fe596"><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-org275b10f" class="outline-2">
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<h2 id="org275b10f"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orga191d27" class="outline-2">
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<h2 id="orga191d27"><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-orgdddfa5f" class="outline-2">
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<h2 id="orgdddfa5f"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div id="outline-container-org22dc281" class="outline-2">
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<h2 id="org22dc281"><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-orgc0dbf06" class="outline-3">
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<h3 id="orgc0dbf06"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org2fa90a9" class="outline-3">
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<h3 id="org2fa90a9"><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-org126bf21" class="outline-3">
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<h3 id="org126bf21"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-orgfee54bd" class="outline-3">
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<h3 id="orgfee54bd"><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-org509381f" class="outline-3">
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<h3 id="org509381f"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org6f59cd0" class="outline-3">
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<h3 id="org6f59cd0"><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-org98e5c83" class="outline-3">
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<h3 id="org98e5c83"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-orgf59fb61" class="outline-3">
|
||||
<h3 id="orgf59fb61"><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-org797fec1" class="outline-3">
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||||
<h3 id="org797fec1"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org5e6c748" class="outline-3">
|
||||
<h3 id="org5e6c748"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgec416c2" class="outline-3">
|
||||
<h3 id="orgec416c2"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org78a0acf" class="outline-3">
|
||||
<h3 id="org78a0acf"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orga7896e8" class="outline-3">
|
||||
<h3 id="orga7896e8"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org86bfdd3" class="outline-3">
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||||
<h3 id="org86bfdd3"><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-orgfe2aa4f" class="outline-3">
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||||
<h3 id="orgfe2aa4f"><span class="section-number-3">3.8</span> Global state</h3>
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<div id="outline-container-org778fdde" class="outline-3">
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<h3 id="org778fdde"><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="orgb367aa2">=context=</a> contains the global
|
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<code>qmckl_context_create</code> function. The <a id="orgc770517">=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-org0fac4a4" class="outline-3">
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||||
<h3 id="org0fac4a4"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-orga74a2ee" class="outline-3">
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||||
<h3 id="orga74a2ee"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div class="outline-text-3" id="text-3-9">
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||||
<p>
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||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
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||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf98b97" class="outline-3">
|
||||
<h3 id="orgaf98b97"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf7bf97f" class="outline-3">
|
||||
<h3 id="orgf7bf97f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgb367aa2"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgc770517"><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-org421cf5f" class="outline-3">
|
||||
<h3 id="org421cf5f"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgd5a6778" class="outline-3">
|
||||
<h3 id="orgd5a6778"><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-orgc81dcc5" class="outline-3">
|
||||
<h3 id="orgc81dcc5"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org723e3ae" class="outline-3">
|
||||
<h3 id="org723e3ae"><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="#orgb367aa2"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgc770517"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55ca209" class="outline-3">
|
||||
<h3 id="org55ca209"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgf07beca" class="outline-3">
|
||||
<h3 id="orgf07beca"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:08</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
168
qmckl_ao.html
168
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7afbc53">1. Introduction</a></li>
|
||||
<li><a href="#org0cf8706">2. Context</a>
|
||||
<li><a href="#org578a54b">1. Introduction</a></li>
|
||||
<li><a href="#org256ea63">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org010f6e4">2.1. Constant data</a>
|
||||
<li><a href="#org69d89f5">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org388a5a8">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org5d71eaa">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge3703d2">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc817eca">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgea8409a">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org06d00da">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50c20a1">2.1.2. Access functions</a>
|
||||
<li><a href="#orgef24c9e">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5bfda50">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3b89e05">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org2f47bd3">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3719dba">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0fb7e5">2.2. Computed data</a>
|
||||
<li><a href="#org9b0365d">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org4d583d0">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6dfc957">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orgcb8edc2">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org3218458">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0857cdb">3. Radial part</a>
|
||||
<li><a href="#orgd27d732">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4b5373d">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga4bdd7c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgb6dcbb3">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org72235f6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org316ebf4">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4e4514b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6091ea6">4. Polynomial part</a>
|
||||
<li><a href="#org4253715">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3ee31f2">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org456e8d8">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org412a1a3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgabd7ae6">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged1f637">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org8f08aa6">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org09cd1dd">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3d02c33">5.2. HPC version</a></li>
|
||||
<li><a href="#orge815ea0">5.3. Interfaces</a></li>
|
||||
<li><a href="#org219ee24">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9b5a19a">5.2. HPC version</a></li>
|
||||
<li><a href="#orgedcf5f3">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7afbc53" class="outline-2">
|
||||
<h2 id="org7afbc53"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org578a54b" class="outline-2">
|
||||
<h2 id="org578a54b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -438,19 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf8706" class="outline-2">
|
||||
<h2 id="org0cf8706"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org256ea63" class="outline-2">
|
||||
<h2 id="org256ea63"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org010f6e4" class="outline-3">
|
||||
<h3 id="org010f6e4"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org69d89f5" class="outline-3">
|
||||
<h3 id="org69d89f5"><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="org19a5b76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org148e0f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +624,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9b25281"><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="orgf6b5f89"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -661,7 +661,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org60b82a4"><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="org451ccc4"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -699,17 +699,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org388a5a8" class="outline-4">
|
||||
<h4 id="org388a5a8"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org5d71eaa" class="outline-4">
|
||||
<h4 id="org5d71eaa"><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="#org0cf8706">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org256ea63">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3703d2" class="outline-5">
|
||||
<h5 id="orge3703d2"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgea8409a" class="outline-5">
|
||||
<h5 id="orgea8409a"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -833,8 +833,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc817eca" class="outline-5">
|
||||
<h5 id="orgc817eca"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org06d00da" class="outline-5">
|
||||
<h5 id="org06d00da"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1017,17 +1017,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50c20a1" class="outline-4">
|
||||
<h4 id="org50c20a1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgef24c9e" class="outline-4">
|
||||
<h4 id="orgef24c9e"><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="#org0cf8706">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org256ea63">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bfda50" class="outline-5">
|
||||
<h5 id="org5bfda50"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org2f47bd3" class="outline-5">
|
||||
<h5 id="org2f47bd3"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1149,8 +1149,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b89e05" class="outline-5">
|
||||
<h5 id="org3b89e05"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3719dba" class="outline-5">
|
||||
<h5 id="org3719dba"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1334,8 +1334,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0fb7e5" class="outline-3">
|
||||
<h3 id="orgc0fb7e5"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org9b0365d" class="outline-3">
|
||||
<h3 id="org9b0365d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4d583d0" class="outline-4">
|
||||
<h4 id="org4d583d0"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgcb8edc2" class="outline-4">
|
||||
<h4 id="orgcb8edc2"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dfc957" class="outline-4">
|
||||
<h4 id="org6dfc957"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org3218458" class="outline-4">
|
||||
<h4 id="org3218458"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1428,7 +1428,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orga4bdd7c">3.2</a>.
|
||||
See section <a href="#org316ebf4">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1441,7 @@ See section <a href="#orga4bdd7c">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgb6dcbb3">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org4e4514b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,19 +1455,19 @@ evaluated at the current coordinates. See section <a href="#orgb6dcbb3">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="#orged1f637">5</a>.
|
||||
See section <a href="#org8f08aa6">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0857cdb" class="outline-2">
|
||||
<h2 id="org0857cdb"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgd27d732" class="outline-2">
|
||||
<h2 id="orgd27d732"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4b5373d" class="outline-3">
|
||||
<h3 id="org4b5373d"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org72235f6" class="outline-3">
|
||||
<h3 id="org72235f6"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1638,10 +1638,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4bdd7c" class="outline-3">
|
||||
<h3 id="orga4bdd7c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org316ebf4" class="outline-3">
|
||||
<h3 id="org316ebf4"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org819885b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e8d23e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1800,10 +1800,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6dcbb3" class="outline-3">
|
||||
<h3 id="orgb6dcbb3"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org4e4514b" class="outline-3">
|
||||
<h3 id="org4e4514b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgb84e065" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4121c83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2042,8 +2042,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6091ea6" class="outline-2">
|
||||
<h2 id="org6091ea6"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4253715" class="outline-2">
|
||||
<h2 id="org4253715"><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
|
||||
@ -2063,8 +2063,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ee31f2" class="outline-3">
|
||||
<h3 id="org3ee31f2"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org412a1a3" class="outline-3">
|
||||
<h3 id="org412a1a3"><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>
|
||||
@ -2076,7 +2076,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orge98585e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org266b934" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2214,8 +2214,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org456e8d8" class="outline-3">
|
||||
<h3 id="org456e8d8"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgabd7ae6" class="outline-3">
|
||||
<h3 id="orgabd7ae6"><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 \(\mathbf{R}_i\)
|
||||
@ -2260,7 +2260,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgfd450f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b0beb9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2664,10 +2664,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged1f637" class="outline-2">
|
||||
<h2 id="orged1f637"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org8f08aa6" class="outline-2">
|
||||
<h2 id="org8f08aa6"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="orge9c72c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0f0ff3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2796,8 +2796,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09cd1dd" class="outline-3">
|
||||
<h3 id="org09cd1dd"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org219ee24" class="outline-3">
|
||||
<h3 id="org219ee24"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ao_vgl_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
||||
@ -2926,8 +2926,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d02c33" class="outline-3">
|
||||
<h3 id="org3d02c33"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org9b5a19a" class="outline-3">
|
||||
<h3 id="org9b5a19a"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ao_vgl_hpc_f(context, </span><span style="color: #a020f0;">&</span>
|
||||
@ -3066,8 +3066,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge815ea0" class="outline-3">
|
||||
<h3 id="orge815ea0"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-orgedcf5f3" class="outline-3">
|
||||
<h3 id="orgedcf5f3"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl</span> (
|
||||
@ -3094,7 +3094,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org878dc10">1. Data types</a>
|
||||
<li><a href="#orgff9420f">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orge3b6cbe">1.1. Vector</a></li>
|
||||
<li><a href="#orgbb89960">1.2. Matrix</a></li>
|
||||
<li><a href="#org310e946">1.3. Tensor</a></li>
|
||||
<li><a href="#orgf78d746">1.4. Reshaping</a>
|
||||
<li><a href="#org9a5f3fa">1.1. Vector</a></li>
|
||||
<li><a href="#org2f11638">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd780c76">1.3. Tensor</a></li>
|
||||
<li><a href="#orgb3855e5">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org92cd5e9">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org113922b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orged24355">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org80c6570">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org1d4ade3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc58af47">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgfadfd21">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge5710e6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge484acd">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd8f2d5a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge90df9e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org78ae5d2">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org604b737">1.5. Access macros</a></li>
|
||||
<li><a href="#org89a1032">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9e9bb0f">1.7. Tests</a></li>
|
||||
<li><a href="#orgf90525b">1.5. Access macros</a></li>
|
||||
<li><a href="#org10c6c88">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org8845ead">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5d9d01">2. Matrix operations</a>
|
||||
<li><a href="#org10fdbd3">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org4b1041f">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6049b20">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5e77ff0">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8b8711d">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org1ddde20">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4a9fb8e">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org734c3ec">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb135646">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1528059">2.4.1. Test</a></li>
|
||||
<li><a href="#orgfd0a67c">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org878dc10" class="outline-2">
|
||||
<h2 id="org878dc10"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgff9420f" class="outline-2">
|
||||
<h2 id="orgff9420f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge3b6cbe" class="outline-3">
|
||||
<h3 id="orge3b6cbe"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org9a5f3fa" class="outline-3">
|
||||
<h3 id="org9a5f3fa"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb89960" class="outline-3">
|
||||
<h3 id="orgbb89960"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org2f11638" class="outline-3">
|
||||
<h3 id="org2f11638"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org310e946" class="outline-3">
|
||||
<h3 id="org310e946"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd780c76" class="outline-3">
|
||||
<h3 id="orgd780c76"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf78d746" class="outline-3">
|
||||
<h3 id="orgf78d746"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgb3855e5" class="outline-3">
|
||||
<h3 id="orgb3855e5"><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-org92cd5e9" class="outline-4">
|
||||
<h4 id="org92cd5e9"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgfadfd21" class="outline-4">
|
||||
<h4 id="orgfadfd21"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org113922b" class="outline-4">
|
||||
<h4 id="org113922b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orge5710e6" class="outline-4">
|
||||
<h4 id="orge5710e6"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged24355" class="outline-4">
|
||||
<h4 id="orged24355"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orge484acd" class="outline-4">
|
||||
<h4 id="orge484acd"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80c6570" class="outline-4">
|
||||
<h4 id="org80c6570"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgd8f2d5a" class="outline-4">
|
||||
<h4 id="orgd8f2d5a"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d4ade3" class="outline-4">
|
||||
<h4 id="org1d4ade3"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orge90df9e" class="outline-4">
|
||||
<h4 id="orge90df9e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc58af47" class="outline-4">
|
||||
<h4 id="orgc58af47"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org78ae5d2" class="outline-4">
|
||||
<h4 id="org78ae5d2"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org604b737" class="outline-3">
|
||||
<h3 id="org604b737"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgf90525b" class="outline-3">
|
||||
<h3 id="orgf90525b"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a1032" class="outline-3">
|
||||
<h3 id="org89a1032"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org10c6c88" class="outline-3">
|
||||
<h3 id="org10c6c88"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org9e9bb0f" class="outline-3">
|
||||
<h3 id="org9e9bb0f"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org8845ead" class="outline-3">
|
||||
<h3 id="org8845ead"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd5d9d01" class="outline-2">
|
||||
<h2 id="orgd5d9d01"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org10fdbd3" class="outline-2">
|
||||
<h2 id="org10fdbd3"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4b1041f" class="outline-3">
|
||||
<h3 id="org4b1041f"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org1ddde20" class="outline-3">
|
||||
<h3 id="org1ddde20"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org359a918" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b6c3db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6049b20" class="outline-3">
|
||||
<h3 id="org6049b20"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org4a9fb8e" class="outline-3">
|
||||
<h3 id="org4a9fb8e"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orga9a9784" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3358de5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e77ff0" class="outline-3">
|
||||
<h3 id="org5e77ff0"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org734c3ec" class="outline-3">
|
||||
<h3 id="org734c3ec"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1732,7 +1732,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgf9fcfda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1093e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b8711d" class="outline-3">
|
||||
<h3 id="org8b8711d"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgb135646" class="outline-3">
|
||||
<h3 id="orgb135646"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1528059" class="outline-4">
|
||||
<h4 id="org1528059"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-orgfd0a67c" class="outline-4">
|
||||
<h4 id="orgfd0a67c"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#org1f9c4b0">1. Context handling</a>
|
||||
<li><a href="#orgcd40cb7">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org456288e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae72549">1.2. Creation</a></li>
|
||||
<li><a href="#org024ddd5">1.3. Locking</a></li>
|
||||
<li><a href="#org80ad5c7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org884df7c">1.5. Destroy</a></li>
|
||||
<li><a href="#orgbbbd647">1.1. Data structure</a></li>
|
||||
<li><a href="#orge697ed7">1.2. Creation</a></li>
|
||||
<li><a href="#org59966ea">1.3. Locking</a></li>
|
||||
<li><a href="#org5c8161c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org931c001">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f9c4b0" class="outline-2">
|
||||
<h2 id="org1f9c4b0"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgcd40cb7" class="outline-2">
|
||||
<h2 id="orgcd40cb7"><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="org9a2af15"><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="orgcbfed56"><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-org456288e" class="outline-3">
|
||||
<h3 id="org456288e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbbbd647" class="outline-3">
|
||||
<h3 id="orgbbbd647"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgae72549">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org884df7c">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org80ad5c7">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orge697ed7">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org931c001">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org5c8161c">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae72549" class="outline-3">
|
||||
<h3 id="orgae72549"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orge697ed7" class="outline-3">
|
||||
<h3 id="orge697ed7"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org024ddd5" class="outline-3">
|
||||
<h3 id="org024ddd5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org59966ea" class="outline-3">
|
||||
<h3 id="org59966ea"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80ad5c7" class="outline-3">
|
||||
<h3 id="org80ad5c7"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org5c8161c" class="outline-3">
|
||||
<h3 id="org5c8161c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org884df7c" class="outline-3">
|
||||
<h3 id="org884df7c"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org931c001" class="outline-3">
|
||||
<h3 id="org931c001"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -661,7 +661,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:08 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#org07dada6">1. Context</a>
|
||||
<li><a href="#org8a6372d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb4f1d6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbe10a34">1.2. Access functions</a></li>
|
||||
<li><a href="#orgae80029">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org66c7fa3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8663fd3">1.5. Test</a></li>
|
||||
<li><a href="#org0bd9269">1.1. Data structure</a></li>
|
||||
<li><a href="#orgafafa48">1.2. Access functions</a></li>
|
||||
<li><a href="#orgac73cef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org74aacb3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd367bd8">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0785895">2. Computation</a>
|
||||
<li><a href="#org8ca660c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org27f655f">2.1. Determinant matrix</a>
|
||||
<li><a href="#orge222cf5">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8ad0bbd">2.1.1. Get</a></li>
|
||||
<li><a href="#org039e86b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0a8c1e1">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org85efdc4">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb60cc03">2.1.5. Test</a></li>
|
||||
<li><a href="#orgdfc875b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc7d3e86">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9199574">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org8d75c0c">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org48ea6e1">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3602e2e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org3e27a19">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcce61b">2.2.1. Get</a></li>
|
||||
<li><a href="#org36e818f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbdca702">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org0fc7feb">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga07e939">2.2.1. Get</a></li>
|
||||
<li><a href="#org33ec22f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf28d49d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdce0cc5">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-org07dada6" class="outline-2">
|
||||
<h2 id="org07dada6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8a6372d" class="outline-2">
|
||||
<h2 id="org8a6372d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb4f1d6" class="outline-3">
|
||||
<h3 id="orgfb4f1d6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0bd9269" class="outline-3">
|
||||
<h3 id="org0bd9269"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe10a34" class="outline-3">
|
||||
<h3 id="orgbe10a34"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgafafa48" class="outline-3">
|
||||
<h3 id="orgafafa48"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae80029" class="outline-3">
|
||||
<h3 id="orgae80029"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgac73cef" class="outline-3">
|
||||
<h3 id="orgac73cef"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66c7fa3" class="outline-3">
|
||||
<h3 id="org66c7fa3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org74aacb3" class="outline-3">
|
||||
<h3 id="org74aacb3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8663fd3" class="outline-3">
|
||||
<h3 id="org8663fd3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd367bd8" class="outline-3">
|
||||
<h3 id="orgd367bd8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0785895" class="outline-2">
|
||||
<h2 id="org0785895"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8ca660c" class="outline-2">
|
||||
<h2 id="org8ca660c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org27f655f" class="outline-3">
|
||||
<h3 id="org27f655f"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orge222cf5" class="outline-3">
|
||||
<h3 id="orge222cf5"><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-org8ad0bbd" class="outline-4">
|
||||
<h4 id="org8ad0bbd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdfc875b" class="outline-4">
|
||||
<h4 id="orgdfc875b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org039e86b" class="outline-4">
|
||||
<h4 id="org039e86b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc7d3e86" class="outline-4">
|
||||
<h4 id="orgc7d3e86"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a8c1e1" class="outline-4">
|
||||
<h4 id="org0a8c1e1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org9199574" class="outline-4">
|
||||
<h4 id="org9199574"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org269590e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64fd98a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85efdc4" class="outline-4">
|
||||
<h4 id="org85efdc4"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8d75c0c" class="outline-4">
|
||||
<h4 id="org8d75c0c"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org6657087" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7873a3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb60cc03" class="outline-4">
|
||||
<h4 id="orgb60cc03"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org48ea6e1" class="outline-4">
|
||||
<h4 id="org48ea6e1"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3602e2e" class="outline-3">
|
||||
<h3 id="org3602e2e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org3e27a19" class="outline-3">
|
||||
<h3 id="org3e27a19"><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-orgdcce61b" class="outline-4">
|
||||
<h4 id="orgdcce61b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga07e939" class="outline-4">
|
||||
<h4 id="orga07e939"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36e818f" class="outline-4">
|
||||
<h4 id="org36e818f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org33ec22f" class="outline-4">
|
||||
<h4 id="org33ec22f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdca702" class="outline-4">
|
||||
<h4 id="orgbdca702"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgf28d49d" class="outline-4">
|
||||
<h4 id="orgf28d49d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga6d99b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2acc5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fc7feb" class="outline-4">
|
||||
<h4 id="org0fc7feb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgdce0cc5" class="outline-4">
|
||||
<h4 id="orgdce0cc5"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb07f2c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b5a37c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:08</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#orgc28b6a9">1. Squared distance</a>
|
||||
<li><a href="#orga160c3d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0600c54">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org7cdf10f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org652995d">1.1.1. Performance</a></li>
|
||||
<li><a href="#org4a2bc27">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a65cb1">2. Distance</a>
|
||||
<li><a href="#org225cd60">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7c7e0f4">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org81c75a8">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0286d62">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1b02b4a">2.1.2. C header</a></li>
|
||||
<li><a href="#org3f73407">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd4dfd04">2.1.4. Performance</a></li>
|
||||
<li><a href="#org0e76f4e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdc3d097">2.1.2. C header</a></li>
|
||||
<li><a href="#org09bccda">2.1.3. Source</a></li>
|
||||
<li><a href="#orge25ef21">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9eaefc7">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb5609bf">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfe0eb1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org48981fd">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1e20560">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org099fa68">3.1.2. C header</a></li>
|
||||
<li><a href="#orgbe37377">3.1.3. Source</a></li>
|
||||
<li><a href="#org614d686">3.1.4. Performance</a></li>
|
||||
<li><a href="#org085ecb8">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7e04c90">3.1.2. C header</a></li>
|
||||
<li><a href="#org530f93a">3.1.3. Source</a></li>
|
||||
<li><a href="#org634bcee">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa53dc6">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1033df1">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org23c2ac6">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org38f845e">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc28b6a9" class="outline-2">
|
||||
<h2 id="orgc28b6a9"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga160c3d" class="outline-2">
|
||||
<h2 id="orga160c3d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0600c54" class="outline-3">
|
||||
<h3 id="org0600c54"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org7cdf10f" class="outline-3">
|
||||
<h3 id="org7cdf10f"><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="org11390b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda67ca2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org652995d" class="outline-4">
|
||||
<h4 id="org652995d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org4a2bc27" class="outline-4">
|
||||
<h4 id="org4a2bc27"><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-org3a65cb1" class="outline-2">
|
||||
<h2 id="org3a65cb1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org225cd60" class="outline-2">
|
||||
<h2 id="org225cd60"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7c7e0f4" class="outline-3">
|
||||
<h3 id="org7c7e0f4"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org81c75a8" class="outline-3">
|
||||
<h3 id="org81c75a8"><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="org41b5079" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc10eaf2" 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-org0286d62" class="outline-4">
|
||||
<h4 id="org0286d62"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0e76f4e" class="outline-4">
|
||||
<h4 id="org0e76f4e"><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-org1b02b4a" class="outline-4">
|
||||
<h4 id="org1b02b4a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdc3d097" class="outline-4">
|
||||
<h4 id="orgdc3d097"><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-org3f73407" class="outline-4">
|
||||
<h4 id="org3f73407"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org09bccda" class="outline-4">
|
||||
<h4 id="org09bccda"><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-orgd4dfd04" class="outline-4">
|
||||
<h4 id="orgd4dfd04"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge25ef21" class="outline-4">
|
||||
<h4 id="orge25ef21"><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-org9eaefc7" class="outline-2">
|
||||
<h2 id="org9eaefc7"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb5609bf" class="outline-2">
|
||||
<h2 id="orgb5609bf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdfe0eb1" class="outline-3">
|
||||
<h3 id="orgdfe0eb1"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org48981fd" class="outline-3">
|
||||
<h3 id="org48981fd"><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="org3d05702" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbba50c8" 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-org1e20560" class="outline-4">
|
||||
<h4 id="org1e20560"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org085ecb8" class="outline-4">
|
||||
<h4 id="org085ecb8"><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-org099fa68" class="outline-4">
|
||||
<h4 id="org099fa68"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7e04c90" class="outline-4">
|
||||
<h4 id="org7e04c90"><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-orgbe37377" class="outline-4">
|
||||
<h4 id="orgbe37377"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org530f93a" class="outline-4">
|
||||
<h4 id="org530f93a"><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-org614d686" class="outline-4">
|
||||
<h4 id="org614d686"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org634bcee" class="outline-4">
|
||||
<h4 id="org634bcee"><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-orgaa53dc6" class="outline-2">
|
||||
<h2 id="orgaa53dc6"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1033df1" class="outline-2">
|
||||
<h2 id="org1033df1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org23c2ac6" class="outline-3">
|
||||
<h3 id="org23c2ac6"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org38f845e" class="outline-3">
|
||||
<h3 id="org38f845e"><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="orgfeb9d0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd369a2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org905abdf">1. Context</a>
|
||||
<li><a href="#orge4daffc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf159e50">1.1. Data structure</a></li>
|
||||
<li><a href="#org4238f7a">1.2. Access functions</a>
|
||||
<li><a href="#org9ddc284">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb10fa55">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6d974e">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgeed1199">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org75875c4">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgefc38e6">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org19d4420">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgeefb567">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org515901d">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org4316ffd">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5edb8b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgde2a22a">1.4. Test</a></li>
|
||||
<li><a href="#org24cf2fe">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org337a289">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org797ddbf">2. Computation</a>
|
||||
<li><a href="#org3c464e2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2b25d4">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org78364fc">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org950daeb">2.1.1. Get</a></li>
|
||||
<li><a href="#org274062a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org463aefc">2.1.3. Test</a></li>
|
||||
<li><a href="#orgef7131e">2.1.1. Get</a></li>
|
||||
<li><a href="#org5cc262f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3694078">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgccfbb5c">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org222b199">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org22521c5">2.2.1. Get</a></li>
|
||||
<li><a href="#org7ebae0b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb6369eb">2.2.3. Test</a></li>
|
||||
<li><a href="#orgac8c507">2.2.1. Get</a></li>
|
||||
<li><a href="#org82d96bf">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcc20464">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b58854">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org8943791">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgefcc037">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc41054d">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf0634b9">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb70e234">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcf8b747">2.3.2. Compute</a></li>
|
||||
<li><a href="#org58e11b3">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org33f7768">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org38fba20">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org14b235c">2.4.1. Get</a></li>
|
||||
<li><a href="#orgff573b1">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga5590c6">2.4.3. Test</a></li>
|
||||
<li><a href="#org6a72c6f">2.4.1. Get</a></li>
|
||||
<li><a href="#org78cee3f">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgfb4fde3">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84c8b34">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org1ca449c">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6e05e6">2.5.1. Get</a></li>
|
||||
<li><a href="#org9dfd290">2.5.2. Compute</a></li>
|
||||
<li><a href="#org8797c95">2.5.3. Test</a></li>
|
||||
<li><a href="#org656e29d">2.5.1. Get</a></li>
|
||||
<li><a href="#org747b1aa">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgfb21cec">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc29a45">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org485d036">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3297607">2.6.1. Get</a></li>
|
||||
<li><a href="#org9568e1d">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgb9b0f29">2.6.3. Test</a></li>
|
||||
<li><a href="#orgddae628">2.6.1. Get</a></li>
|
||||
<li><a href="#org7967aa0">2.6.2. Compute</a></li>
|
||||
<li><a href="#org30d432c">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b99576">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org1d16b2f">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org6c2f0bf">2.7.1. Get</a></li>
|
||||
<li><a href="#org075d698">2.7.2. Compute</a></li>
|
||||
<li><a href="#org1fc53b6">2.7.3. Test</a></li>
|
||||
<li><a href="#org3ccfdcc">2.7.1. Get</a></li>
|
||||
<li><a href="#orgcbcfebc">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgcfe0bf4">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd10d3aa">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org13c052c">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0aeb2f0">2.8.1. Get</a></li>
|
||||
<li><a href="#org6e6ecbf">2.8.2. Compute</a></li>
|
||||
<li><a href="#org179e35d">2.8.3. Test</a></li>
|
||||
<li><a href="#org0a36b85">2.8.1. Get</a></li>
|
||||
<li><a href="#org266de64">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgb23d67a">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d92e34">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org52f6a94">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org905abdf" class="outline-2">
|
||||
<h2 id="org905abdf"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge4daffc" class="outline-2">
|
||||
<h2 id="orge4daffc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf159e50" class="outline-3">
|
||||
<h3 id="orgf159e50"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9ddc284" class="outline-3">
|
||||
<h3 id="org9ddc284"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4238f7a" class="outline-3">
|
||||
<h3 id="org4238f7a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb10fa55" class="outline-3">
|
||||
<h3 id="orgb10fa55"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6d974e" class="outline-4">
|
||||
<h4 id="orgf6d974e"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org19d4420" class="outline-4">
|
||||
<h4 id="org19d4420"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeed1199" class="outline-4">
|
||||
<h4 id="orgeed1199"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgeefb567" class="outline-4">
|
||||
<h4 id="orgeefb567"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75875c4" class="outline-4">
|
||||
<h4 id="org75875c4"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org515901d" class="outline-4">
|
||||
<h4 id="org515901d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefc38e6" class="outline-4">
|
||||
<h4 id="orgefc38e6"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org4316ffd" class="outline-4">
|
||||
<h4 id="org4316ffd"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5edb8b" class="outline-3">
|
||||
<h3 id="orgb5edb8b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org24cf2fe" class="outline-3">
|
||||
<h3 id="org24cf2fe"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde2a22a" class="outline-3">
|
||||
<h3 id="orgde2a22a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org337a289" class="outline-3">
|
||||
<h3 id="org337a289"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org797ddbf" class="outline-2">
|
||||
<h2 id="org797ddbf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3c464e2" class="outline-2">
|
||||
<h2 id="org3c464e2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2b25d4" class="outline-3">
|
||||
<h3 id="orgc2b25d4"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org78364fc" class="outline-3">
|
||||
<h3 id="org78364fc"><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-org950daeb" class="outline-4">
|
||||
<h4 id="org950daeb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgef7131e" class="outline-4">
|
||||
<h4 id="orgef7131e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org274062a" class="outline-4">
|
||||
<h4 id="org274062a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5cc262f" class="outline-4">
|
||||
<h4 id="org5cc262f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4c42e31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org568ca10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org463aefc" class="outline-4">
|
||||
<h4 id="org463aefc"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3694078" class="outline-4">
|
||||
<h4 id="org3694078"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccfbb5c" class="outline-3">
|
||||
<h3 id="orgccfbb5c"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org222b199" class="outline-3">
|
||||
<h3 id="org222b199"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22521c5" class="outline-4">
|
||||
<h4 id="org22521c5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgac8c507" class="outline-4">
|
||||
<h4 id="orgac8c507"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ebae0b" class="outline-4">
|
||||
<h4 id="org7ebae0b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org82d96bf" class="outline-4">
|
||||
<h4 id="org82d96bf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga42ef28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54b90a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6369eb" class="outline-4">
|
||||
<h4 id="orgb6369eb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgcc20464" class="outline-4">
|
||||
<h4 id="orgcc20464"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b58854" class="outline-3">
|
||||
<h3 id="org4b58854"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org8943791" class="outline-3">
|
||||
<h3 id="org8943791"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefcc037" class="outline-4">
|
||||
<h4 id="orgefcc037"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb70e234" class="outline-4">
|
||||
<h4 id="orgb70e234"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc41054d" class="outline-4">
|
||||
<h4 id="orgc41054d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcf8b747" class="outline-4">
|
||||
<h4 id="orgcf8b747"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orge27c979" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b2ad85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0634b9" class="outline-4">
|
||||
<h4 id="orgf0634b9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org58e11b3" class="outline-4">
|
||||
<h4 id="org58e11b3"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33f7768" class="outline-3">
|
||||
<h3 id="org33f7768"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org38fba20" class="outline-3">
|
||||
<h3 id="org38fba20"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14b235c" class="outline-4">
|
||||
<h4 id="org14b235c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6a72c6f" class="outline-4">
|
||||
<h4 id="org6a72c6f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff573b1" class="outline-4">
|
||||
<h4 id="orgff573b1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org78cee3f" class="outline-4">
|
||||
<h4 id="org78cee3f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org3b0e117" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17f13b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5590c6" class="outline-4">
|
||||
<h4 id="orga5590c6"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgfb4fde3" class="outline-4">
|
||||
<h4 id="orgfb4fde3"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org84c8b34" class="outline-3">
|
||||
<h3 id="org84c8b34"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org1ca449c" class="outline-3">
|
||||
<h3 id="org1ca449c"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf6e05e6" class="outline-4">
|
||||
<h4 id="orgf6e05e6"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org656e29d" class="outline-4">
|
||||
<h4 id="org656e29d"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dfd290" class="outline-4">
|
||||
<h4 id="org9dfd290"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org747b1aa" class="outline-4">
|
||||
<h4 id="org747b1aa"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org7a57f88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3560f60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8797c95" class="outline-4">
|
||||
<h4 id="org8797c95"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgfb21cec" class="outline-4">
|
||||
<h4 id="orgfb21cec"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc29a45" class="outline-3">
|
||||
<h3 id="orgbc29a45"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org485d036" class="outline-3">
|
||||
<h3 id="org485d036"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3297607" class="outline-4">
|
||||
<h4 id="org3297607"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgddae628" class="outline-4">
|
||||
<h4 id="orgddae628"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9568e1d" class="outline-4">
|
||||
<h4 id="org9568e1d"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org7967aa0" class="outline-4">
|
||||
<h4 id="org7967aa0"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org56232c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c61f28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9b0f29" class="outline-4">
|
||||
<h4 id="orgb9b0f29"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org30d432c" class="outline-4">
|
||||
<h4 id="org30d432c"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b99576" class="outline-3">
|
||||
<h3 id="org9b99576"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org1d16b2f" class="outline-3">
|
||||
<h3 id="org1d16b2f"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c2f0bf" class="outline-4">
|
||||
<h4 id="org6c2f0bf"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org3ccfdcc" class="outline-4">
|
||||
<h4 id="org3ccfdcc"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org075d698" class="outline-4">
|
||||
<h4 id="org075d698"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcbcfebc" class="outline-4">
|
||||
<h4 id="orgcbcfebc"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgba0b0e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08670c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fc53b6" class="outline-4">
|
||||
<h4 id="org1fc53b6"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgcfe0bf4" class="outline-4">
|
||||
<h4 id="orgcfe0bf4"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd10d3aa" class="outline-3">
|
||||
<h3 id="orgd10d3aa"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org13c052c" class="outline-3">
|
||||
<h3 id="org13c052c"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aeb2f0" class="outline-4">
|
||||
<h4 id="org0aeb2f0"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org0a36b85" class="outline-4">
|
||||
<h4 id="org0a36b85"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e6ecbf" class="outline-4">
|
||||
<h4 id="org6e6ecbf"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org266de64" class="outline-4">
|
||||
<h4 id="org266de64"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org59d5fa0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e96273" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org179e35d" class="outline-4">
|
||||
<h4 id="org179e35d"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgb23d67a" class="outline-4">
|
||||
<h4 id="orgb23d67a"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d92e34" class="outline-3">
|
||||
<h3 id="org6d92e34"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org52f6a94" class="outline-3">
|
||||
<h3 id="org52f6a94"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org69d9382">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf4c5648">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf30963e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga8d54d3">4. Get the error</a></li>
|
||||
<li><a href="#orgc048b7e">5. Failing</a></li>
|
||||
<li><a href="#org102f755">1. Decoding errors</a></li>
|
||||
<li><a href="#orgcc775c1">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf50dc77">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc4a8432">4. Get the error</a></li>
|
||||
<li><a href="#org8cdbc32">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69d9382" class="outline-2">
|
||||
<h2 id="org69d9382"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org102f755" class="outline-2">
|
||||
<h2 id="org102f755"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4c5648" class="outline-2">
|
||||
<h2 id="orgf4c5648"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgcc775c1" class="outline-2">
|
||||
<h2 id="orgcc775c1"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf30963e" class="outline-2">
|
||||
<h2 id="orgf30963e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgf50dc77" class="outline-2">
|
||||
<h2 id="orgf50dc77"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8d54d3" class="outline-2">
|
||||
<h2 id="orga8d54d3"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgc4a8432" class="outline-2">
|
||||
<h2 id="orgc4a8432"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc048b7e" class="outline-2">
|
||||
<h2 id="orgc048b7e"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org8cdbc32" class="outline-2">
|
||||
<h2 id="org8cdbc32"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</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>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org780b892">1. Context</a>
|
||||
<li><a href="#org29df1bc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4c020f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org0d7495d">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84f0074">2. Computation</a>
|
||||
<li><a href="#org4b5819c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org106f8a7">2.1. Kinetic energy</a>
|
||||
<li><a href="#orge2f133d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb720d6">2.1.1. Get</a></li>
|
||||
<li><a href="#org85a58cd">2.1.2. Provide</a></li>
|
||||
<li><a href="#org01e69b5">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org51c0fdf">2.1.4. Test</a></li>
|
||||
<li><a href="#orgef3fcab">2.1.1. Get</a></li>
|
||||
<li><a href="#org04c837c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org108596c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org6f7bc26">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9eb00f7">2.2. Potential energy</a>
|
||||
<li><a href="#org250b19d">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1ac91be">2.2.1. Get</a></li>
|
||||
<li><a href="#org5a7a86f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org48ef3cc">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd8c1a70">2.2.4. Test</a></li>
|
||||
<li><a href="#orgfacd638">2.2.1. Get</a></li>
|
||||
<li><a href="#org0b127f8">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7908178">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org2fc6c11">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60462d1">2.3. Local energy</a>
|
||||
<li><a href="#org3fc33d6">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgae4a345">2.3.1. Get</a></li>
|
||||
<li><a href="#org552b5e4">2.3.2. Provide</a></li>
|
||||
<li><a href="#org692a18c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0971f29">2.3.4. Test</a></li>
|
||||
<li><a href="#org21ac2fe">2.3.1. Get</a></li>
|
||||
<li><a href="#orgacd1567">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf4da007">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org309d735">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d72b74">2.4. Drift vector</a>
|
||||
<li><a href="#org5410fa2">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org94be219">2.4.1. Get</a></li>
|
||||
<li><a href="#org1f495b5">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgf394d09">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org73a058b">2.4.4. Test</a></li>
|
||||
<li><a href="#org462762b">2.4.1. Get</a></li>
|
||||
<li><a href="#org2ab4c93">2.4.2. Provide</a></li>
|
||||
<li><a href="#org313e2bd">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgee88fcc">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org780b892" class="outline-2">
|
||||
<h2 id="org780b892"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org29df1bc" class="outline-2">
|
||||
<h2 id="org29df1bc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c020f3" class="outline-3">
|
||||
<h3 id="org4c020f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0d7495d" class="outline-3">
|
||||
<h3 id="org0d7495d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84f0074" class="outline-2">
|
||||
<h2 id="org84f0074"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4b5819c" class="outline-2">
|
||||
<h2 id="org4b5819c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org106f8a7" class="outline-3">
|
||||
<h3 id="org106f8a7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orge2f133d" class="outline-3">
|
||||
<h3 id="orge2f133d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb720d6" class="outline-4">
|
||||
<h4 id="orgfb720d6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgef3fcab" class="outline-4">
|
||||
<h4 id="orgef3fcab"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85a58cd" class="outline-4">
|
||||
<h4 id="org85a58cd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org04c837c" class="outline-4">
|
||||
<h4 id="org04c837c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01e69b5" class="outline-4">
|
||||
<h4 id="org01e69b5"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org108596c" class="outline-4">
|
||||
<h4 id="org108596c"><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="org02d9bba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9700087" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51c0fdf" class="outline-4">
|
||||
<h4 id="org51c0fdf"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org6f7bc26" class="outline-4">
|
||||
<h4 id="org6f7bc26"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9eb00f7" class="outline-3">
|
||||
<h3 id="org9eb00f7"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org250b19d" class="outline-3">
|
||||
<h3 id="org250b19d"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ac91be" class="outline-4">
|
||||
<h4 id="org1ac91be"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfacd638" class="outline-4">
|
||||
<h4 id="orgfacd638"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a7a86f" class="outline-4">
|
||||
<h4 id="org5a7a86f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0b127f8" class="outline-4">
|
||||
<h4 id="org0b127f8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48ef3cc" class="outline-4">
|
||||
<h4 id="org48ef3cc"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org7908178" class="outline-4">
|
||||
<h4 id="org7908178"><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="org6e9c36d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43b3f21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8c1a70" class="outline-4">
|
||||
<h4 id="orgd8c1a70"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org2fc6c11" class="outline-4">
|
||||
<h4 id="org2fc6c11"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org60462d1" class="outline-3">
|
||||
<h3 id="org60462d1"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org3fc33d6" class="outline-3">
|
||||
<h3 id="org3fc33d6"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgae4a345" class="outline-4">
|
||||
<h4 id="orgae4a345"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org21ac2fe" class="outline-4">
|
||||
<h4 id="org21ac2fe"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org552b5e4" class="outline-4">
|
||||
<h4 id="org552b5e4"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgacd1567" class="outline-4">
|
||||
<h4 id="orgacd1567"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org692a18c" class="outline-4">
|
||||
<h4 id="org692a18c"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgf4da007" class="outline-4">
|
||||
<h4 id="orgf4da007"><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="org358532a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf52bb19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0971f29" class="outline-4">
|
||||
<h4 id="org0971f29"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org309d735" class="outline-4">
|
||||
<h4 id="org309d735"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1d72b74" class="outline-3">
|
||||
<h3 id="org1d72b74"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org5410fa2" class="outline-3">
|
||||
<h3 id="org5410fa2"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94be219" class="outline-4">
|
||||
<h4 id="org94be219"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org462762b" class="outline-4">
|
||||
<h4 id="org462762b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f495b5" class="outline-4">
|
||||
<h4 id="org1f495b5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org2ab4c93" class="outline-4">
|
||||
<h4 id="org2ab4c93"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf394d09" class="outline-4">
|
||||
<h4 id="orgf394d09"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org313e2bd" class="outline-4">
|
||||
<h4 id="org313e2bd"><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="org5eee363" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org613fc77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73a058b" class="outline-4">
|
||||
<h4 id="org73a058b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgee88fcc" class="outline-4">
|
||||
<h4 id="orgee88fcc"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:08 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2991e03">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org360b60f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org91fa20d">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2b49468">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1180905">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga74e436">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2991e03" class="outline-2">
|
||||
<h2 id="org2991e03"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org2b49468" class="outline-2">
|
||||
<h2 id="org2b49468"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org360b60f" class="outline-2">
|
||||
<h2 id="org360b60f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org1180905" class="outline-2">
|
||||
<h2 id="org1180905"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91fa20d" class="outline-2">
|
||||
<h2 id="org91fa20d"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orga74e436" class="outline-2">
|
||||
<h2 id="orga74e436"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:08</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:08 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0e40926">1. Context</a>
|
||||
<li><a href="#org9173e57">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4ae1c2">1.1. Data structure</a></li>
|
||||
<li><a href="#org4a12737">1.2. Access functions</a></li>
|
||||
<li><a href="#org71202d6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org82b4608">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf3d448c">1.2. Access functions</a></li>
|
||||
<li><a href="#org6528a20">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65f8910">2. Computation</a>
|
||||
<li><a href="#org9fa0a43">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5a880a1">2.1. Computation of MOs</a>
|
||||
<li><a href="#org0fac20c">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org66dc213">2.1.1. Get</a></li>
|
||||
<li><a href="#org3d64f02">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga635db9">2.1.3. Compute</a></li>
|
||||
<li><a href="#org6f578ce">2.1.4. Test</a></li>
|
||||
<li><a href="#orge5e8f91">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbe08801">2.1.2. Provide</a></li>
|
||||
<li><a href="#org845b47e">2.1.3. Compute</a></li>
|
||||
<li><a href="#org69fc26b">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e40926" class="outline-2">
|
||||
<h2 id="org0e40926"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9173e57" class="outline-2">
|
||||
<h2 id="org9173e57"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4ae1c2" class="outline-3">
|
||||
<h3 id="orgf4ae1c2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org82b4608" class="outline-3">
|
||||
<h3 id="org82b4608"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a12737" class="outline-3">
|
||||
<h3 id="org4a12737"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf3d448c" class="outline-3">
|
||||
<h3 id="orgf3d448c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71202d6" class="outline-3">
|
||||
<h3 id="org71202d6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6528a20" class="outline-3">
|
||||
<h3 id="org6528a20"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65f8910" class="outline-2">
|
||||
<h2 id="org65f8910"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9fa0a43" class="outline-2">
|
||||
<h2 id="org9fa0a43"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5a880a1" class="outline-3">
|
||||
<h3 id="org5a880a1"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org0fac20c" class="outline-3">
|
||||
<h3 id="org0fac20c"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org66dc213" class="outline-4">
|
||||
<h4 id="org66dc213"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge5e8f91" class="outline-4">
|
||||
<h4 id="orge5e8f91"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_mo_basis_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d64f02" class="outline-4">
|
||||
<h4 id="org3d64f02"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbe08801" class="outline-4">
|
||||
<h4 id="orgbe08801"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga635db9" class="outline-4">
|
||||
<h4 id="orga635db9"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org845b47e" class="outline-4">
|
||||
<h4 id="org845b47e"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org1f1ee8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6561508" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6f578ce" class="outline-4">
|
||||
<h4 id="org6f578ce"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org69fc26b" class="outline-4">
|
||||
<h4 id="org69fc26b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:08</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcd493e7">1. Context</a>
|
||||
<li><a href="#org710f29b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb385fe4">1.1. Data structure</a></li>
|
||||
<li><a href="#org039a894">1.2. Access functions</a></li>
|
||||
<li><a href="#orgaf403ae">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org05bd2b7">1.4. Test</a></li>
|
||||
<li><a href="#orgaa8faf8">1.1. Data structure</a></li>
|
||||
<li><a href="#org080315b">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcdf8407">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org60fecfe">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga259fce">2. Computation</a>
|
||||
<li><a href="#org3c2d266">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaac82ba">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org536d6a7">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org175e908">2.1.1. Get</a></li>
|
||||
<li><a href="#org5eb4e06">2.1.2. Compute</a></li>
|
||||
<li><a href="#org06e81c7">2.1.3. Test</a></li>
|
||||
<li><a href="#org16d01ce">2.1.1. Get</a></li>
|
||||
<li><a href="#org6f57259">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcca4107">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12c1ce9">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org7f20f2c">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcc352d">2.2.1. Get</a></li>
|
||||
<li><a href="#org44ed8a9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1ef60a6">2.2.3. Test</a></li>
|
||||
<li><a href="#org5d0fb04">2.2.1. Get</a></li>
|
||||
<li><a href="#org3d588c2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga63e7ad">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40d0b8b">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgdd70c87">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org55ac472">2.3.1. Get</a></li>
|
||||
<li><a href="#orga6356a9">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb3cb3db">2.3.3. Test</a></li>
|
||||
<li><a href="#org8a72e91">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb666bad">2.3.2. Compute</a></li>
|
||||
<li><a href="#org03d66ab">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd493e7" class="outline-2">
|
||||
<h2 id="orgcd493e7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org710f29b" class="outline-2">
|
||||
<h2 id="org710f29b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb385fe4" class="outline-3">
|
||||
<h3 id="orgb385fe4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaa8faf8" class="outline-3">
|
||||
<h3 id="orgaa8faf8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org039a894" class="outline-3">
|
||||
<h3 id="org039a894"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org080315b" class="outline-3">
|
||||
<h3 id="org080315b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf403ae" class="outline-3">
|
||||
<h3 id="orgaf403ae"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcdf8407" class="outline-3">
|
||||
<h3 id="orgcdf8407"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05bd2b7" class="outline-3">
|
||||
<h3 id="org05bd2b7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org60fecfe" class="outline-3">
|
||||
<h3 id="org60fecfe"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga259fce" class="outline-2">
|
||||
<h2 id="orga259fce"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3c2d266" class="outline-2">
|
||||
<h2 id="org3c2d266"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaac82ba" class="outline-3">
|
||||
<h3 id="orgaac82ba"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org536d6a7" class="outline-3">
|
||||
<h3 id="org536d6a7"><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-org175e908" class="outline-4">
|
||||
<h4 id="org175e908"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org16d01ce" class="outline-4">
|
||||
<h4 id="org16d01ce"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5eb4e06" class="outline-4">
|
||||
<h4 id="org5eb4e06"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6f57259" class="outline-4">
|
||||
<h4 id="org6f57259"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgaa221ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5fa6f6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06e81c7" class="outline-4">
|
||||
<h4 id="org06e81c7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgcca4107" class="outline-4">
|
||||
<h4 id="orgcca4107"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12c1ce9" class="outline-3">
|
||||
<h3 id="org12c1ce9"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org7f20f2c" class="outline-3">
|
||||
<h3 id="org7f20f2c"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfcc352d" class="outline-4">
|
||||
<h4 id="orgfcc352d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5d0fb04" class="outline-4">
|
||||
<h4 id="org5d0fb04"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44ed8a9" class="outline-4">
|
||||
<h4 id="org44ed8a9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3d588c2" class="outline-4">
|
||||
<h4 id="org3d588c2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3ea9720" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86b5553" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ef60a6" class="outline-4">
|
||||
<h4 id="org1ef60a6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga63e7ad" class="outline-4">
|
||||
<h4 id="orga63e7ad"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40d0b8b" class="outline-3">
|
||||
<h3 id="org40d0b8b"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgdd70c87" class="outline-3">
|
||||
<h3 id="orgdd70c87"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55ac472" class="outline-4">
|
||||
<h4 id="org55ac472"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8a72e91" class="outline-4">
|
||||
<h4 id="org8a72e91"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6356a9" class="outline-4">
|
||||
<h4 id="orga6356a9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb666bad" class="outline-4">
|
||||
<h4 id="orgb666bad"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd23d32b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org782afbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3cb3db" class="outline-4">
|
||||
<h4 id="orgb3cb3db"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org03d66ab" class="outline-4">
|
||||
<h4 id="org03d66ab"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#orgeb03b27">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5c52f55">2. Precision</a></li>
|
||||
<li><a href="#org4638e23">3. Range</a></li>
|
||||
<li><a href="#orge628ff7">4. Helper functions</a></li>
|
||||
<li><a href="#org479109c">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1555aa6">2. Precision</a></li>
|
||||
<li><a href="#org6fb8a08">3. Range</a></li>
|
||||
<li><a href="#orgefa81f0">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb03b27" class="outline-2">
|
||||
<h2 id="orgeb03b27"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org479109c" class="outline-2">
|
||||
<h2 id="org479109c"><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="org3e0728c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc1e2f6" 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-org5c52f55" class="outline-2">
|
||||
<h2 id="org5c52f55"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org1555aa6" class="outline-2">
|
||||
<h2 id="org1555aa6"><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-org4638e23" class="outline-2">
|
||||
<h2 id="org4638e23"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6fb8a08" class="outline-2">
|
||||
<h2 id="org6fb8a08"><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-orge628ff7" class="outline-2">
|
||||
<h2 id="orge628ff7"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgefa81f0" class="outline-2">
|
||||
<h2 id="orgefa81f0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#orgac7ed5f">1. Context</a>
|
||||
<li><a href="#orgb4a2e90">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga466d24">1.1. Data structure</a></li>
|
||||
<li><a href="#orgacefa96">1.2. Access functions</a>
|
||||
<li><a href="#org1d90a4c">1.1. Data structure</a></li>
|
||||
<li><a href="#org23b435f">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgce6f6ef">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgb14c65e">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org6d6a4ce">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc4f0ef4">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org579fe8b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1a84277">1.4. Test</a></li>
|
||||
<li><a href="#orgf8b2217">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2fb0048">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac7ed5f" class="outline-2">
|
||||
<h2 id="orgac7ed5f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb4a2e90" class="outline-2">
|
||||
<h2 id="orgb4a2e90"><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-orga466d24" class="outline-3">
|
||||
<h3 id="orga466d24"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1d90a4c" class="outline-3">
|
||||
<h3 id="org1d90a4c"><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-orgacefa96" class="outline-3">
|
||||
<h3 id="orgacefa96"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org23b435f" class="outline-3">
|
||||
<h3 id="org23b435f"><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-orgce6f6ef" class="outline-4">
|
||||
<h4 id="orgce6f6ef"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org6d6a4ce" class="outline-4">
|
||||
<h4 id="org6d6a4ce"><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-orgb14c65e" class="outline-4">
|
||||
<h4 id="orgb14c65e"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgc4f0ef4" class="outline-4">
|
||||
<h4 id="orgc4f0ef4"><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-org579fe8b" class="outline-3">
|
||||
<h3 id="org579fe8b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf8b2217" class="outline-3">
|
||||
<h3 id="orgf8b2217"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1a84277" class="outline-3">
|
||||
<h3 id="org1a84277"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2fb0048" class="outline-3">
|
||||
<h3 id="org2fb0048"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -676,7 +676,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#org60855c7">1. Headers</a></li>
|
||||
<li><a href="#org22a0fb5">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org9d2f5d8">1. Headers</a></li>
|
||||
<li><a href="#orgd0fa70e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2d1259">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org8531236">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org92a60fe">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb2c9199">2.1.2. C header</a></li>
|
||||
<li><a href="#orge64d1d4">2.1.3. C source</a></li>
|
||||
<li><a href="#orgd95f46f">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4c80b8a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org00da4ae">2.1.2. C header</a></li>
|
||||
<li><a href="#org70d6af5">2.1.3. C source</a></li>
|
||||
<li><a href="#org534a5c8">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16fe49a">3. Woodbury 2x2</a>
|
||||
<li><a href="#orga850711">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd028b56">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgedf4989">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga2dd0d3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd9c93d0">3.1.2. C header</a></li>
|
||||
<li><a href="#org743cc0b">3.1.3. C source</a></li>
|
||||
<li><a href="#orgec88aa1">3.1.4. Performance</a></li>
|
||||
<li><a href="#org36b2c5e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge413bd1">3.1.2. C header</a></li>
|
||||
<li><a href="#org42dbac8">3.1.3. C source</a></li>
|
||||
<li><a href="#org1be72d7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb774999">4. Woodbury 3x3</a>
|
||||
<li><a href="#orga000e3c">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org0797a79">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org9422bc2">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org577bda5">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orga614542">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb9078ca">4.1.3. C source</a></li>
|
||||
<li><a href="#org57578a1">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org62c4ff1">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org20cb559">4.1.2. C header</a></li>
|
||||
<li><a href="#org9e03025">4.1.3. C source</a></li>
|
||||
<li><a href="#org684fa8e">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf830168">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org05c2bc2">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2a8ca6">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org3e5a729">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1d6ac83">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org17d86ea">5.1.2. C header</a></li>
|
||||
<li><a href="#org92f485f">5.1.3. C source</a></li>
|
||||
<li><a href="#orgb2a1366">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org051d3f2">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orga7e3abf">5.1.2. C header</a></li>
|
||||
<li><a href="#orgdecd1a5">5.1.3. C source</a></li>
|
||||
<li><a href="#org739a3fa">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0a0b94">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgb21dfa8">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge8831a5">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org1f8cd20">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7ec9ad7">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e20d87">6.1.2. C header</a></li>
|
||||
<li><a href="#org74e47d7">6.1.3. C source</a></li>
|
||||
<li><a href="#org3d34133">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc99b644">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdecdbcc">6.1.2. C header</a></li>
|
||||
<li><a href="#org0fd2a41">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf391bef">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75499cc">7. Helper Functions</a>
|
||||
<li><a href="#orgca3e533">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org62a3597">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org9af7975">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga4d5da9">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orga2f9e5b">7.1.2. C header</a></li>
|
||||
<li><a href="#org2322d7b">7.1.3. C source</a></li>
|
||||
<li><a href="#org0b12d35">7.1.4. Performance</a></li>
|
||||
<li><a href="#org87609cd">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org66cb22d">7.1.2. C header</a></li>
|
||||
<li><a href="#orgdfff6b1">7.1.3. C source</a></li>
|
||||
<li><a href="#org715c9d8">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87cc3d2">8. End of files</a></li>
|
||||
<li><a href="#orgd92e8e5">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60855c7" class="outline-2">
|
||||
<h2 id="org60855c7"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org9d2f5d8" class="outline-2">
|
||||
<h2 id="org9d2f5d8"><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-org22a0fb5" class="outline-2">
|
||||
<h2 id="org22a0fb5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd0fa70e" class="outline-2">
|
||||
<h2 id="orgd0fa70e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc2d1259" class="outline-3">
|
||||
<h3 id="orgc2d1259"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org8531236" class="outline-3">
|
||||
<h3 id="org8531236"><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="org668342a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13af8ac" 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-org92a60fe" class="outline-4">
|
||||
<h4 id="org92a60fe"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4c80b8a" class="outline-4">
|
||||
<h4 id="org4c80b8a"><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-orgb2c9199" class="outline-4">
|
||||
<h4 id="orgb2c9199"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org00da4ae" class="outline-4">
|
||||
<h4 id="org00da4ae"><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-orge64d1d4" class="outline-4">
|
||||
<h4 id="orge64d1d4"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org70d6af5" class="outline-4">
|
||||
<h4 id="org70d6af5"><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-orgd95f46f" class="outline-4">
|
||||
<h4 id="orgd95f46f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org534a5c8" class="outline-4">
|
||||
<h4 id="org534a5c8"><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-org16fe49a" class="outline-2">
|
||||
<h2 id="org16fe49a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orga850711" class="outline-2">
|
||||
<h2 id="orga850711"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd028b56" class="outline-3">
|
||||
<h3 id="orgd028b56"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgedf4989" class="outline-3">
|
||||
<h3 id="orgedf4989"><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="orgfe2671b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7b3589" 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-orga2dd0d3" class="outline-4">
|
||||
<h4 id="orga2dd0d3"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org36b2c5e" class="outline-4">
|
||||
<h4 id="org36b2c5e"><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-orgd9c93d0" class="outline-4">
|
||||
<h4 id="orgd9c93d0"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge413bd1" class="outline-4">
|
||||
<h4 id="orge413bd1"><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-org743cc0b" class="outline-4">
|
||||
<h4 id="org743cc0b"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org42dbac8" class="outline-4">
|
||||
<h4 id="org42dbac8"><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-orgec88aa1" class="outline-4">
|
||||
<h4 id="orgec88aa1"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1be72d7" class="outline-4">
|
||||
<h4 id="org1be72d7"><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-orgb774999" class="outline-2">
|
||||
<h2 id="orgb774999"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orga000e3c" class="outline-2">
|
||||
<h2 id="orga000e3c"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0797a79" class="outline-3">
|
||||
<h3 id="org0797a79"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org9422bc2" class="outline-3">
|
||||
<h3 id="org9422bc2"><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="orge4efb64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20805f7" 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-org577bda5" class="outline-4">
|
||||
<h4 id="org577bda5"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org62c4ff1" class="outline-4">
|
||||
<h4 id="org62c4ff1"><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-orga614542" class="outline-4">
|
||||
<h4 id="orga614542"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org20cb559" class="outline-4">
|
||||
<h4 id="org20cb559"><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-orgb9078ca" class="outline-4">
|
||||
<h4 id="orgb9078ca"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9e03025" class="outline-4">
|
||||
<h4 id="org9e03025"><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-org57578a1" class="outline-4">
|
||||
<h4 id="org57578a1"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org684fa8e" class="outline-4">
|
||||
<h4 id="org684fa8e"><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-orgf830168" class="outline-2">
|
||||
<h2 id="orgf830168"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org05c2bc2" class="outline-2">
|
||||
<h2 id="org05c2bc2"><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-orgb2a8ca6" class="outline-3">
|
||||
<h3 id="orgb2a8ca6"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org3e5a729" class="outline-3">
|
||||
<h3 id="org3e5a729"><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="orgfc61878" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0172cb" 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-org1d6ac83" class="outline-4">
|
||||
<h4 id="org1d6ac83"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org051d3f2" class="outline-4">
|
||||
<h4 id="org051d3f2"><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-org17d86ea" class="outline-4">
|
||||
<h4 id="org17d86ea"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga7e3abf" class="outline-4">
|
||||
<h4 id="orga7e3abf"><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-org92f485f" class="outline-4">
|
||||
<h4 id="org92f485f"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdecd1a5" class="outline-4">
|
||||
<h4 id="orgdecd1a5"><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-orgb2a1366" class="outline-4">
|
||||
<h4 id="orgb2a1366"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org739a3fa" class="outline-4">
|
||||
<h4 id="org739a3fa"><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-orge0a0b94" class="outline-2">
|
||||
<h2 id="orge0a0b94"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgb21dfa8" class="outline-2">
|
||||
<h2 id="orgb21dfa8"><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-orge8831a5" class="outline-3">
|
||||
<h3 id="orge8831a5"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org1f8cd20" class="outline-3">
|
||||
<h3 id="org1f8cd20"><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="orgdf5f738" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda28b06" 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-org7ec9ad7" class="outline-4">
|
||||
<h4 id="org7ec9ad7"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc99b644" class="outline-4">
|
||||
<h4 id="orgc99b644"><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-org0e20d87" class="outline-4">
|
||||
<h4 id="org0e20d87"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdecdbcc" class="outline-4">
|
||||
<h4 id="orgdecdbcc"><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-org74e47d7" class="outline-4">
|
||||
<h4 id="org74e47d7"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0fd2a41" class="outline-4">
|
||||
<h4 id="org0fd2a41"><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-org3d34133" class="outline-4">
|
||||
<h4 id="org3d34133"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf391bef" class="outline-4">
|
||||
<h4 id="orgf391bef"><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-org75499cc" class="outline-2">
|
||||
<h2 id="org75499cc"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgca3e533" class="outline-2">
|
||||
<h2 id="orgca3e533"><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-org62a3597" class="outline-3">
|
||||
<h3 id="org62a3597"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org9af7975" class="outline-3">
|
||||
<h3 id="org9af7975"><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="org2806bb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77ec2d7" 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-orga4d5da9" class="outline-4">
|
||||
<h4 id="orga4d5da9"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org87609cd" class="outline-4">
|
||||
<h4 id="org87609cd"><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-orga2f9e5b" class="outline-4">
|
||||
<h4 id="orga2f9e5b"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org66cb22d" class="outline-4">
|
||||
<h4 id="org66cb22d"><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-org2322d7b" class="outline-4">
|
||||
<h4 id="org2322d7b"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdfff6b1" class="outline-4">
|
||||
<h4 id="orgdfff6b1"><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-org0b12d35" class="outline-4">
|
||||
<h4 id="org0b12d35"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org715c9d8" class="outline-4">
|
||||
<h4 id="org715c9d8"><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-org87cc3d2" class="outline-2">
|
||||
<h2 id="org87cc3d2"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgd92e8e5" class="outline-2">
|
||||
<h2 id="orgd92e8e5"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#org8ec2f93">1. CHBrClF</a>
|
||||
<li><a href="#org247e94d">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org75a5298">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1e77065">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb7e8c8f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org61f3404">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org314b297">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc55ceb7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org8501798">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgfad70ad">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb418b9f">2. N2</a>
|
||||
<li><a href="#org5aba89e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgf007ba7">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb5c9889">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6b8e8aa">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgffcf523">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf9c535f">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7fe5737">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ec2f93" class="outline-2">
|
||||
<h2 id="org8ec2f93"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org247e94d" class="outline-2">
|
||||
<h2 id="org247e94d"><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-org75a5298" class="outline-3">
|
||||
<h3 id="org75a5298"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org314b297" class="outline-3">
|
||||
<h3 id="org314b297"><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-org1e77065" class="outline-3">
|
||||
<h3 id="org1e77065"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc55ceb7" class="outline-3">
|
||||
<h3 id="orgc55ceb7"><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-orgb7e8c8f" class="outline-3">
|
||||
<h3 id="orgb7e8c8f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org8501798" class="outline-3">
|
||||
<h3 id="org8501798"><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-org61f3404" class="outline-3">
|
||||
<h3 id="org61f3404"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgfad70ad" class="outline-3">
|
||||
<h3 id="orgfad70ad"><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-orgb418b9f" class="outline-2">
|
||||
<h2 id="orgb418b9f"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org5aba89e" class="outline-2">
|
||||
<h2 id="org5aba89e"><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-orgf007ba7" class="outline-3">
|
||||
<h3 id="orgf007ba7"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgffcf523" class="outline-3">
|
||||
<h3 id="orgffcf523"><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-orgb5c9889" class="outline-3">
|
||||
<h3 id="orgb5c9889"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf9c535f" class="outline-3">
|
||||
<h3 id="orgf9c535f"><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-org6b8e8aa" class="outline-3">
|
||||
<h3 id="org6b8e8aa"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7fe5737" class="outline-3">
|
||||
<h3 id="org7fe5737"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:08 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#org18acbd1">1. Local functions</a>
|
||||
<li><a href="#org6a6abf1">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4b225e1">1.1. Open file</a></li>
|
||||
<li><a href="#org114bcd7">1.2. Electron</a></li>
|
||||
<li><a href="#org3e73dcd">1.3. Nucleus</a>
|
||||
<li><a href="#org892fc7f">1.1. Open file</a></li>
|
||||
<li><a href="#orga59cba0">1.2. Electron</a></li>
|
||||
<li><a href="#orge09272b">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org2ca7042">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org082d3fb">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org5fd9d48">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org6aaa64f">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbce3567">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge73aaa8">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebff833">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgf4c465e">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org5850008">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org648fd87">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3126dbb">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org661bf02">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3b14710">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb3a757f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0dbe6a9">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga245801">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6dc8dda">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org077bef0">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgcd9eed8">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org98e3e61">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org8c01944">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org88f7a73">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3cbfbe5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org6283f98">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org696f5cd">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7b7c9d8">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgfbfa272">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org175111c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfa5a41d">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8cc1393">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org414c8dd">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org4b942e9">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgc06fdbc">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2164b6d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org004fd1e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org50813be">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc53949a">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge99ffb3">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org5435f01">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org53ae684">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgbf8c6ed">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4bcc702">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa024c4">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org56b1c07">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7353f4b">2. Read everything</a></li>
|
||||
<li><a href="#org2feaea2">3. Test</a>
|
||||
<li><a href="#org2912b4b">2. Read everything</a></li>
|
||||
<li><a href="#orgcfe821e">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org412fa26">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgff0ab77">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4b3fd55">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org19f79ed">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org387cd0d">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org4d9e584">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgcff45bf">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org1a89d23">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-org18acbd1" class="outline-2">
|
||||
<h2 id="org18acbd1"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org6a6abf1" class="outline-2">
|
||||
<h2 id="org6a6abf1"><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-org4b225e1" class="outline-3">
|
||||
<h3 id="org4b225e1"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org892fc7f" class="outline-3">
|
||||
<h3 id="org892fc7f"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org114bcd7" class="outline-3">
|
||||
<h3 id="org114bcd7"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orga59cba0" class="outline-3">
|
||||
<h3 id="orga59cba0"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e73dcd" class="outline-3">
|
||||
<h3 id="org3e73dcd"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orge09272b" class="outline-3">
|
||||
<h3 id="orge09272b"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ca7042" class="outline-4">
|
||||
<h4 id="org2ca7042"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org6aaa64f" class="outline-4">
|
||||
<h4 id="org6aaa64f"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org082d3fb" class="outline-4">
|
||||
<h4 id="org082d3fb"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgbce3567" class="outline-4">
|
||||
<h4 id="orgbce3567"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fd9d48" class="outline-4">
|
||||
<h4 id="org5fd9d48"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orge73aaa8" class="outline-4">
|
||||
<h4 id="orge73aaa8"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebff833" class="outline-3">
|
||||
<h3 id="orgebff833"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgf4c465e" class="outline-3">
|
||||
<h3 id="orgf4c465e"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5850008" class="outline-4">
|
||||
<h4 id="org5850008"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3cbfbe5" class="outline-4">
|
||||
<h4 id="org3cbfbe5"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org648fd87" class="outline-4">
|
||||
<h4 id="org648fd87"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org6283f98" class="outline-4">
|
||||
<h4 id="org6283f98"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3126dbb" class="outline-4">
|
||||
<h4 id="org3126dbb"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org696f5cd" class="outline-4">
|
||||
<h4 id="org696f5cd"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org661bf02" class="outline-4">
|
||||
<h4 id="org661bf02"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org7b7c9d8" class="outline-4">
|
||||
<h4 id="org7b7c9d8"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b14710" class="outline-4">
|
||||
<h4 id="org3b14710"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgfbfa272" class="outline-4">
|
||||
<h4 id="orgfbfa272"><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">{
|
||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3a757f" class="outline-4">
|
||||
<h4 id="orgb3a757f"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org175111c" class="outline-4">
|
||||
<h4 id="org175111c"><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">{
|
||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dbe6a9" class="outline-4">
|
||||
<h4 id="org0dbe6a9"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgfa5a41d" class="outline-4">
|
||||
<h4 id="orgfa5a41d"><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">{
|
||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga245801" class="outline-4">
|
||||
<h4 id="orga245801"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org8cc1393" class="outline-4">
|
||||
<h4 id="org8cc1393"><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">{
|
||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dc8dda" class="outline-4">
|
||||
<h4 id="org6dc8dda"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org414c8dd" class="outline-4">
|
||||
<h4 id="org414c8dd"><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">{
|
||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org077bef0" class="outline-4">
|
||||
<h4 id="org077bef0"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org4b942e9" class="outline-4">
|
||||
<h4 id="org4b942e9"><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">{
|
||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd9eed8" class="outline-4">
|
||||
<h4 id="orgcd9eed8"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgc06fdbc" class="outline-4">
|
||||
<h4 id="orgc06fdbc"><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">{
|
||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98e3e61" class="outline-4">
|
||||
<h4 id="org98e3e61"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org2164b6d" class="outline-4">
|
||||
<h4 id="org2164b6d"><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">{
|
||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c01944" class="outline-4">
|
||||
<h4 id="org8c01944"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org004fd1e" class="outline-4">
|
||||
<h4 id="org004fd1e"><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">{
|
||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88f7a73" class="outline-4">
|
||||
<h4 id="org88f7a73"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org50813be" class="outline-4">
|
||||
<h4 id="org50813be"><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">{
|
||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc53949a" class="outline-3">
|
||||
<h3 id="orgc53949a"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge99ffb3" class="outline-3">
|
||||
<h3 id="orge99ffb3"><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.
|
||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5435f01" class="outline-4">
|
||||
<h4 id="org5435f01"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgbf8c6ed" class="outline-4">
|
||||
<h4 id="orgbf8c6ed"><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;
|
||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53ae684" class="outline-4">
|
||||
<h4 id="org53ae684"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4bcc702" class="outline-4">
|
||||
<h4 id="org4bcc702"><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">{
|
||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa024c4" class="outline-3">
|
||||
<h3 id="orgaa024c4"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org56b1c07" class="outline-3">
|
||||
<h3 id="org56b1c07"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7353f4b" class="outline-2">
|
||||
<h2 id="org7353f4b"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org2912b4b" class="outline-2">
|
||||
<h2 id="org2912b4b"><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> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2feaea2" class="outline-2">
|
||||
<h2 id="org2feaea2"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgcfe821e" class="outline-2">
|
||||
<h2 id="orgcfe821e"><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
|
||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org412fa26" class="outline-4">
|
||||
<h4 id="org412fa26"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org387cd0d" class="outline-4">
|
||||
<h4 id="org387cd0d"><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>);
|
||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff0ab77" class="outline-4">
|
||||
<h4 id="orgff0ab77"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org4d9e584" class="outline-4">
|
||||
<h4 id="org4d9e584"><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>);
|
||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b3fd55" class="outline-4">
|
||||
<h4 id="org4b3fd55"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgcff45bf" class="outline-4">
|
||||
<h4 id="orgcff45bf"><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>);
|
||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19f79ed" class="outline-4">
|
||||
<h4 id="org19f79ed"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org1a89d23" class="outline-4">
|
||||
<h4 id="org1a89d23"><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>);
|
||||
@ -1794,7 +1794,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:08</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-11 Fri 15:09 -->
|
||||
<!-- 2022-02-14 Mon 09:30 -->
|
||||
<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="#org882d7f4">1. Verificarlo probes</a>
|
||||
<li><a href="#org864a0d9">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org2a1b65d">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgedafe40">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org113186c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2c35475">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org57a8380">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org386f442">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org631c776">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org00c2860">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7693318">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf4cc166">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="#orgc067064">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgd79f2ab">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org882d7f4" class="outline-2">
|
||||
<h2 id="org882d7f4"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org864a0d9" class="outline-2">
|
||||
<h2 id="org864a0d9"><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-org2a1b65d" class="outline-3">
|
||||
<h3 id="org2a1b65d"><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-org386f442" class="outline-3">
|
||||
<h3 id="org386f442"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedafe40" class="outline-3">
|
||||
<h3 id="orgedafe40"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org631c776" class="outline-3">
|
||||
<h3 id="org631c776"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org113186c" class="outline-3">
|
||||
<h3 id="org113186c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org00c2860" class="outline-3">
|
||||
<h3 id="org00c2860"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c35475" class="outline-3">
|
||||
<h3 id="org2c35475"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org7693318" class="outline-3">
|
||||
<h3 id="org7693318"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57a8380" class="outline-3">
|
||||
<h3 id="org57a8380"><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-orgf4cc166" class="outline-3">
|
||||
<h3 id="orgf4cc166"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc067064" class="outline-2">
|
||||
<h2 id="orgc067064"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgd79f2ab" class="outline-2">
|
||||
<h2 id="orgd79f2ab"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-11 Fri 15:09</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 09:30</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