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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-11-16 Wed 17:00 -->
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<!-- 2022-11-16 Wed 21:17 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
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||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<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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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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||||
<!-- 2022-11-16 Wed 17:00 -->
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<!-- 2022-11-16 Wed 21:17 -->
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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>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdd7ac05">1. Installing QMCkl</a>
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||||
<li><a href="#org2c67db6">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb72e95c">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org63b2b80">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgcd266b7">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org185d3c0">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="#org3f74ae2">2. Using QMCkl</a></li>
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||||
<li><a href="#org10a1085">3. Developing in QMCkl</a>
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||||
<li><a href="#org80c8ce0">2. Using QMCkl</a></li>
|
||||
<li><a href="#org177cb90">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org33e6eea">3.1. Literate programming</a></li>
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||||
<li><a href="#org0375a93">3.2. Source code editing</a></li>
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||||
<li><a href="#org91fade3">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org32a1ee3">3.4. Coding rules</a></li>
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||||
<li><a href="#org6c7f90d">3.5. Design of the library</a></li>
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<li><a href="#org953c89d">3.6. Naming conventions</a></li>
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||||
<li><a href="#org5a26ef1">3.7. Application programming interface</a></li>
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<li><a href="#org4e06e8b">3.8. Global state</a></li>
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||||
<li><a href="#org2a09b50">3.9. Headers</a></li>
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||||
<li><a href="#orge2e307f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0b3203d">3.11. High-level functions</a></li>
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||||
<li><a href="#org50ce0ff">3.12. Numerical precision</a></li>
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||||
<li><a href="#orge1dea92">3.13. Algorithms</a></li>
|
||||
<li><a href="#org230184e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org019422f">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd7ea6bf">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org36513fc">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgf64853d">3.5. Design of the library</a></li>
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||||
<li><a href="#org7866961">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org8737d5e">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgcbc5234">3.8. Global state</a></li>
|
||||
<li><a href="#org268f035">3.9. Headers</a></li>
|
||||
<li><a href="#org0dd9414">3.10. Low-level functions</a></li>
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||||
<li><a href="#org9d1a984">3.11. High-level functions</a></li>
|
||||
<li><a href="#org3674ed3">3.12. Numerical precision</a></li>
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||||
<li><a href="#org3025beb">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-orgdd7ac05" class="outline-2">
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||||
<h2 id="orgdd7ac05"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org2c67db6" class="outline-2">
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||||
<h2 id="org2c67db6"><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-orgb72e95c" class="outline-3">
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||||
<h3 id="orgb72e95c"><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-orgcd266b7" class="outline-3">
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||||
<h3 id="orgcd266b7"><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-org63b2b80" class="outline-3">
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<h3 id="org63b2b80"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org185d3c0" class="outline-3">
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||||
<h3 id="org185d3c0"><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-org3f74ae2" class="outline-2">
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<h2 id="org3f74ae2"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org80c8ce0" class="outline-2">
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<h2 id="org80c8ce0"><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-org10a1085" class="outline-2">
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<h2 id="org10a1085"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org177cb90" class="outline-2">
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<h2 id="org177cb90"><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-org33e6eea" class="outline-3">
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<h3 id="org33e6eea"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org230184e" class="outline-3">
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<h3 id="org230184e"><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-org0375a93" class="outline-3">
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<h3 id="org0375a93"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org019422f" class="outline-3">
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||||
<h3 id="org019422f"><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-org91fade3" class="outline-3">
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||||
<h3 id="org91fade3"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgd7ea6bf" class="outline-3">
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||||
<h3 id="orgd7ea6bf"><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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||||
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<div id="outline-container-org32a1ee3" class="outline-3">
|
||||
<h3 id="org32a1ee3"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org36513fc" class="outline-3">
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||||
<h3 id="org36513fc"><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>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org6c7f90d" class="outline-3">
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||||
<h3 id="org6c7f90d"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgf64853d" class="outline-3">
|
||||
<h3 id="orgf64853d"><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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||||
|
||||
<div id="outline-container-org953c89d" class="outline-3">
|
||||
<h3 id="org953c89d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7866961" class="outline-3">
|
||||
<h3 id="org7866961"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org5a26ef1" class="outline-3">
|
||||
<h3 id="org5a26ef1"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org8737d5e" class="outline-3">
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||||
<h3 id="org8737d5e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<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-org4e06e8b" class="outline-3">
|
||||
<h3 id="org4e06e8b"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgcbc5234" class="outline-3">
|
||||
<h3 id="orgcbc5234"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb7e46a0">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org59dec97">=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
|
||||
</div>
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</div>
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<div id="outline-container-org2a09b50" class="outline-3">
|
||||
<h3 id="org2a09b50"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org268f035" class="outline-3">
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||||
<h3 id="org268f035"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2e307f" class="outline-3">
|
||||
<h3 id="orge2e307f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org0dd9414" class="outline-3">
|
||||
<h3 id="org0dd9414"><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="#orgb7e46a0"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org59dec97"><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-org0b3203d" class="outline-3">
|
||||
<h3 id="org0b3203d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org9d1a984" class="outline-3">
|
||||
<h3 id="org9d1a984"><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-org50ce0ff" class="outline-3">
|
||||
<h3 id="org50ce0ff"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org3674ed3" class="outline-3">
|
||||
<h3 id="org3674ed3"><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="#orgb7e46a0"><code>context</code></a> variable.
|
||||
specified in the <a href="#org59dec97"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1dea92" class="outline-3">
|
||||
<h3 id="orge1dea92"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org3025beb" class="outline-3">
|
||||
<h3 id="org3025beb"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org799614a">1. Introduction</a></li>
|
||||
<li><a href="#orge37a157">2. Context</a>
|
||||
<li><a href="#org3ddbbe9">1. Introduction</a></li>
|
||||
<li><a href="#org971e80b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org037e5e2">2.1. Constant data</a>
|
||||
<li><a href="#org7525b19">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb4622f">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgbf4b8e8">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2ab58ba">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org2f19e6c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf13e85c">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgb160c82">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org289c6b3">2.1.2. Access functions</a>
|
||||
<li><a href="#orga5ae7e4">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org88b48cc">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4d6fe3a">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb35f22e">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgc7ccfbc">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb67924d">2.2. Computed data</a>
|
||||
<li><a href="#org2a74c37">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org3fbd438">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org03770c0">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org196b25a">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orga9ec8dc">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org1db8953">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc138690">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfde7918">3. Radial part</a>
|
||||
<li><a href="#orgb6cb33f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgdba5bd4">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge107304">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3375e5a">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgf9e9613">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1b8879f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgac18fc6">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd79b6a0">4. Polynomial part</a>
|
||||
<li><a href="#orgbb869e6">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfae873b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9357877">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orga95b0db">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1750e14">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgecf2a36">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org9a86a8f">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7a7aea">5.1. Values only</a>
|
||||
<li><a href="#org099770e">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge7cc2c7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4c42ee1">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgb7cf849">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgc8809f2">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3d7a316">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8f3d795">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a2cf6d">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org219be5c">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc9f40c">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd9b3654">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgd40f76b">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgde62cb1">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb1c15b2">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgab5d459">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org799614a" class="outline-2">
|
||||
<h2 id="org799614a"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org3ddbbe9" class="outline-2">
|
||||
<h2 id="org3ddbbe9"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge37a157" class="outline-2">
|
||||
<h2 id="orge37a157"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org971e80b" class="outline-2">
|
||||
<h2 id="org971e80b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org037e5e2" class="outline-3">
|
||||
<h3 id="org037e5e2"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org7525b19" class="outline-3">
|
||||
<h3 id="org7525b19"><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="org36efb9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e651f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgbf4dfa6"><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="orge7174ee"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgaafd522"><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="org34ebaff"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb4622f" class="outline-4">
|
||||
<h4 id="orgbb4622f"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgbf4b8e8" class="outline-4">
|
||||
<h4 id="orgbf4b8e8"><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="#orge37a157">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org971e80b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ab58ba" class="outline-5">
|
||||
<h5 id="org2ab58ba"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf13e85c" class="outline-5">
|
||||
<h5 id="orgf13e85c"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f19e6c" class="outline-5">
|
||||
<h5 id="org2f19e6c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgb160c82" class="outline-5">
|
||||
<h5 id="orgb160c82"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org289c6b3" class="outline-4">
|
||||
<h4 id="org289c6b3"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orga5ae7e4" class="outline-4">
|
||||
<h4 id="orga5ae7e4"><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="#orge37a157">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org971e80b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88b48cc" class="outline-5">
|
||||
<h5 id="org88b48cc"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb35f22e" class="outline-5">
|
||||
<h5 id="orgb35f22e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d6fe3a" class="outline-5">
|
||||
<h5 id="org4d6fe3a"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc7ccfbc" class="outline-5">
|
||||
<h5 id="orgc7ccfbc"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb67924d" class="outline-3">
|
||||
<h3 id="orgb67924d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org2a74c37" class="outline-3">
|
||||
<h3 id="org2a74c37"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fbd438" class="outline-4">
|
||||
<h4 id="org3fbd438"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orga9ec8dc" class="outline-4">
|
||||
<h4 id="orga9ec8dc"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03770c0" class="outline-4">
|
||||
<h4 id="org03770c0"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org1db8953" class="outline-4">
|
||||
<h4 id="org1db8953"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org196b25a" class="outline-4">
|
||||
<h4 id="org196b25a"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgc138690" class="outline-4">
|
||||
<h4 id="orgc138690"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orge107304">3.2</a>.
|
||||
See section <a href="#org1b8879f">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orge107304">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org3375e5a">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgac18fc6">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org3375e5a">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="#orgecf2a36">5</a>.
|
||||
See section <a href="#org9a86a8f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orgecf2a36">5</a>.
|
||||
the current coordinates. See section <a href="#org9a86a8f">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfde7918" class="outline-2">
|
||||
<h2 id="orgfde7918"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgb6cb33f" class="outline-2">
|
||||
<h2 id="orgb6cb33f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdba5bd4" class="outline-3">
|
||||
<h3 id="orgdba5bd4"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgf9e9613" class="outline-3">
|
||||
<h3 id="orgf9e9613"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge107304" class="outline-3">
|
||||
<h3 id="orge107304"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org1b8879f" class="outline-3">
|
||||
<h3 id="org1b8879f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgd716df3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d1ba88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3375e5a" class="outline-3">
|
||||
<h3 id="org3375e5a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgac18fc6" class="outline-3">
|
||||
<h3 id="orgac18fc6"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org43f506b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0e1c19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd79b6a0" class="outline-2">
|
||||
<h2 id="orgd79b6a0"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgbb869e6" class="outline-2">
|
||||
<h2 id="orgbb869e6"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfae873b" class="outline-3">
|
||||
<h3 id="orgfae873b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orga95b0db" class="outline-3">
|
||||
<h3 id="orga95b0db"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org579e0eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09b88a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9357877" class="outline-3">
|
||||
<h3 id="org9357877"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org1750e14" class="outline-3">
|
||||
<h3 id="org1750e14"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org2bbf609" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabb45f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecf2a36" class="outline-2">
|
||||
<h2 id="orgecf2a36"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org9a86a8f" class="outline-2">
|
||||
<h2 id="org9a86a8f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgd7a7aea" class="outline-3">
|
||||
<h3 id="orgd7a7aea"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org099770e" class="outline-3">
|
||||
<h3 id="org099770e"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-orge7cc2c7" class="outline-4">
|
||||
<h4 id="orge7cc2c7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgc8809f2" class="outline-4">
|
||||
<h4 id="orgc8809f2"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgb6ca59e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc8febc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c42ee1" class="outline-4">
|
||||
<h4 id="org4c42ee1"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3d7a316" class="outline-4">
|
||||
<h4 id="org3d7a316"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org45144e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50932dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7cf849" class="outline-4">
|
||||
<h4 id="orgb7cf849"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8f3d795" class="outline-4">
|
||||
<h4 id="org8f3d795"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a2cf6d" class="outline-3">
|
||||
<h3 id="org7a2cf6d"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org219be5c" class="outline-3">
|
||||
<h3 id="org219be5c"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcc9f40c" class="outline-4">
|
||||
<h4 id="orgcc9f40c"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgde62cb1" class="outline-4">
|
||||
<h4 id="orgde62cb1"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgfc4751d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd69242f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9b3654" class="outline-4">
|
||||
<h4 id="orgd9b3654"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb1c15b2" class="outline-4">
|
||||
<h4 id="orgb1c15b2"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org0a95f2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8d5da2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd40f76b" class="outline-4">
|
||||
<h4 id="orgd40f76b"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgab5d459" class="outline-4">
|
||||
<h4 id="orgab5d459"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4088,7 +4088,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e2021b">-</a></li>
|
||||
<li><a href="#orgdc2705a">1. Data types</a>
|
||||
<li><a href="#orge4dc123">-</a></li>
|
||||
<li><a href="#org36a4cf2">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org469837f">1.1. Vector</a></li>
|
||||
<li><a href="#org7b12343">1.2. Matrix</a></li>
|
||||
<li><a href="#org7f9f38c">1.3. Tensor</a></li>
|
||||
<li><a href="#orgc8faf3c">1.4. Reshaping</a>
|
||||
<li><a href="#orgfd207ad">1.1. Vector</a></li>
|
||||
<li><a href="#orga9332b2">1.2. Matrix</a></li>
|
||||
<li><a href="#org3e5d78d">1.3. Tensor</a></li>
|
||||
<li><a href="#org1596fa7">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org06e3d99">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0757085">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge573b92">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc78cbe8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgab70fba">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orga675bb3">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org9b76c72">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org6e85e06">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org1d32634">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf380f52">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org017ba61">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orge0fe692">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge134b8a">1.5. Access macros</a></li>
|
||||
<li><a href="#orge83b525">1.6. Set all elements</a>
|
||||
<li><a href="#orgd61b30a">1.5. Access macros</a></li>
|
||||
<li><a href="#org212ab24">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd8905c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org1e1a136">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgc2a278e">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org9c19e5a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgc0f3e36">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org10afefe">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85492db">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgf5106ce">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2817d3a">2. Matrix operations</a>
|
||||
<li><a href="#orge78699c">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org71add3c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc0d9194">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgd9f4a7c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5126202">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf6f3f2d">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org867972e">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd4f7e7f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6ed1f50">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgd76418a">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org37d762a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org63197b3">2.5.1. C interface</a></li>
|
||||
<li><a href="#org410a2e9">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org390a407">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org45a49f5">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2021b" class="outline-2">
|
||||
<h2 id="org7e2021b">-</h2>
|
||||
<div class="outline-text-2" id="text-org7e2021b">
|
||||
<div id="outline-container-orge4dc123" class="outline-2">
|
||||
<h2 id="orge4dc123">-</h2>
|
||||
<div class="outline-text-2" id="text-orge4dc123">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc2705a" class="outline-2">
|
||||
<h2 id="orgdc2705a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org36a4cf2" class="outline-2">
|
||||
<h2 id="org36a4cf2"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org469837f" class="outline-3">
|
||||
<h3 id="org469837f"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgfd207ad" class="outline-3">
|
||||
<h3 id="orgfd207ad"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b12343" class="outline-3">
|
||||
<h3 id="org7b12343"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orga9332b2" class="outline-3">
|
||||
<h3 id="orga9332b2"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f9f38c" class="outline-3">
|
||||
<h3 id="org7f9f38c"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org3e5d78d" class="outline-3">
|
||||
<h3 id="org3e5d78d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8faf3c" class="outline-3">
|
||||
<h3 id="orgc8faf3c"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org1596fa7" class="outline-3">
|
||||
<h3 id="org1596fa7"><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-org06e3d99" class="outline-4">
|
||||
<h4 id="org06e3d99"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org9b76c72" class="outline-4">
|
||||
<h4 id="org9b76c72"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0757085" class="outline-4">
|
||||
<h4 id="org0757085"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org6e85e06" class="outline-4">
|
||||
<h4 id="org6e85e06"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge573b92" class="outline-4">
|
||||
<h4 id="orge573b92"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org1d32634" class="outline-4">
|
||||
<h4 id="org1d32634"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc78cbe8" class="outline-4">
|
||||
<h4 id="orgc78cbe8"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgf380f52" class="outline-4">
|
||||
<h4 id="orgf380f52"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab70fba" class="outline-4">
|
||||
<h4 id="orgab70fba"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org017ba61" class="outline-4">
|
||||
<h4 id="org017ba61"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga675bb3" class="outline-4">
|
||||
<h4 id="orga675bb3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orge0fe692" class="outline-4">
|
||||
<h4 id="orge0fe692"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge134b8a" class="outline-3">
|
||||
<h3 id="orge134b8a"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd61b30a" class="outline-3">
|
||||
<h3 id="orgd61b30a"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge83b525" class="outline-3">
|
||||
<h3 id="orge83b525"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org212ab24" class="outline-3">
|
||||
<h3 id="org212ab24"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orgbd8905c" class="outline-4">
|
||||
<h4 id="orgbd8905c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org9c19e5a" class="outline-4">
|
||||
<h4 id="org9c19e5a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e1a136" class="outline-4">
|
||||
<h4 id="org1e1a136"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgc0f3e36" class="outline-4">
|
||||
<h4 id="orgc0f3e36"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2a278e" class="outline-4">
|
||||
<h4 id="orgc2a278e"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org10afefe" class="outline-4">
|
||||
<h4 id="org10afefe"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85492db" class="outline-3">
|
||||
<h3 id="org85492db"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgf5106ce" class="outline-3">
|
||||
<h3 id="orgf5106ce"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2817d3a" class="outline-2">
|
||||
<h2 id="org2817d3a"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge78699c" class="outline-2">
|
||||
<h2 id="orge78699c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org71add3c" class="outline-3">
|
||||
<h3 id="org71add3c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org867972e" class="outline-3">
|
||||
<h3 id="org867972e"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org326d343" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ff0f06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0d9194" class="outline-3">
|
||||
<h3 id="orgc0d9194"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgd4f7e7f" class="outline-3">
|
||||
<h3 id="orgd4f7e7f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1022,7 +1022,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="orgcc6eb9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0895e3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9f4a7c" class="outline-3">
|
||||
<h3 id="orgd9f4a7c"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org6ed1f50" class="outline-3">
|
||||
<h3 id="org6ed1f50"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orged85d9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb175112" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5126202" class="outline-3">
|
||||
<h3 id="org5126202"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgd76418a" class="outline-3">
|
||||
<h3 id="orgd76418a"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1334,7 +1334,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org811f3b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10120e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6f3f2d" class="outline-3">
|
||||
<h3 id="orgf6f3f2d"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org37d762a" class="outline-3">
|
||||
<h3 id="org37d762a"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgb1665e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd93bb77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63197b3" class="outline-4">
|
||||
<h4 id="org63197b3"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org410a2e9" class="outline-4">
|
||||
<h4 id="org410a2e9"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org390a407" class="outline-3">
|
||||
<h3 id="org390a407"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org45a49f5" class="outline-3">
|
||||
<h3 id="org45a49f5"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org113da0a">1. Context handling</a>
|
||||
<li><a href="#orgfba279b">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org4c06c16">1.1. Data structure</a></li>
|
||||
<li><a href="#org85da94e">1.2. Creation</a></li>
|
||||
<li><a href="#org41edd6b">1.3. Locking</a></li>
|
||||
<li><a href="#orge9d4fc8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org101161a">1.5. Destroy</a></li>
|
||||
<li><a href="#org6185e93">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd90c55f">1.2. Creation</a></li>
|
||||
<li><a href="#org74dccd6">1.3. Locking</a></li>
|
||||
<li><a href="#org592edd3">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb34b39f">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org113da0a" class="outline-2">
|
||||
<h2 id="org113da0a"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgfba279b" class="outline-2">
|
||||
<h2 id="orgfba279b"><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="org7d1f9af"><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="org7727709"><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-org4c06c16" class="outline-3">
|
||||
<h3 id="org4c06c16"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6185e93" class="outline-3">
|
||||
<h3 id="org6185e93"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org85da94e"><code>qmckl_context_create</code></a> <a href="#org101161a"><code>qmckl_context_destroy</code></a> and <a href="#orge9d4fc8"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgd90c55f"><code>qmckl_context_create</code></a> <a href="#orgb34b39f"><code>qmckl_context_destroy</code></a> and <a href="#org592edd3"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85da94e" class="outline-3">
|
||||
<h3 id="org85da94e"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgd90c55f" class="outline-3">
|
||||
<h3 id="orgd90c55f"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org41edd6b" class="outline-3">
|
||||
<h3 id="org41edd6b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org74dccd6" class="outline-3">
|
||||
<h3 id="org74dccd6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge9d4fc8" class="outline-3">
|
||||
<h3 id="orge9d4fc8"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org592edd3" class="outline-3">
|
||||
<h3 id="org592edd3"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org101161a" class="outline-3">
|
||||
<h3 id="org101161a"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgb34b39f" class="outline-3">
|
||||
<h3 id="orgb34b39f"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org06b0865">1. Context</a>
|
||||
<li><a href="#org17ebdf5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb06f0d">1.1. Data structure</a></li>
|
||||
<li><a href="#org651204e">1.2. Access functions</a></li>
|
||||
<li><a href="#org33921f6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org35c15ad">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2cb8530">1.5. Test</a></li>
|
||||
<li><a href="#orgd478c94">1.1. Data structure</a></li>
|
||||
<li><a href="#org48a22f5">1.2. Access functions</a></li>
|
||||
<li><a href="#org440a2f4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4393af2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org68706fa">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org681892b">2. Computation</a>
|
||||
<li><a href="#orgbaeb271">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org32a2ef1">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgdad4e5f">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org5ff5693">2.1.1. Get</a></li>
|
||||
<li><a href="#orge3d3364">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgeabe2bb">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org94e1c64">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org1aa7a15">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd1d1a60">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd5543d5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2db6811">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org0dd9cc8">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgaa908d4">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b8d125">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgf4da901">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org154476a">2.2.1. Get</a></li>
|
||||
<li><a href="#org7c14628">2.2.2. Provide</a></li>
|
||||
<li><a href="#org19490f3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc3e1992">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org341bd69">2.2.1. Get</a></li>
|
||||
<li><a href="#org0f744e6">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1bcb4b3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org1879e97">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-org06b0865" class="outline-2">
|
||||
<h2 id="org06b0865"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org17ebdf5" class="outline-2">
|
||||
<h2 id="org17ebdf5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb06f0d" class="outline-3">
|
||||
<h3 id="orgcb06f0d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd478c94" class="outline-3">
|
||||
<h3 id="orgd478c94"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org651204e" class="outline-3">
|
||||
<h3 id="org651204e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org48a22f5" class="outline-3">
|
||||
<h3 id="org48a22f5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33921f6" class="outline-3">
|
||||
<h3 id="org33921f6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org440a2f4" class="outline-3">
|
||||
<h3 id="org440a2f4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35c15ad" class="outline-3">
|
||||
<h3 id="org35c15ad"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org4393af2" class="outline-3">
|
||||
<h3 id="org4393af2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2cb8530" class="outline-3">
|
||||
<h3 id="org2cb8530"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org68706fa" class="outline-3">
|
||||
<h3 id="org68706fa"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org681892b" class="outline-2">
|
||||
<h2 id="org681892b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbaeb271" class="outline-2">
|
||||
<h2 id="orgbaeb271"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org32a2ef1" class="outline-3">
|
||||
<h3 id="org32a2ef1"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgdad4e5f" class="outline-3">
|
||||
<h3 id="orgdad4e5f"><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-org5ff5693" class="outline-4">
|
||||
<h4 id="org5ff5693"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd1d1a60" class="outline-4">
|
||||
<h4 id="orgd1d1a60"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3d3364" class="outline-4">
|
||||
<h4 id="orge3d3364"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd5543d5" class="outline-4">
|
||||
<h4 id="orgd5543d5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeabe2bb" class="outline-4">
|
||||
<h4 id="orgeabe2bb"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org2db6811" class="outline-4">
|
||||
<h4 id="org2db6811"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org7d1411c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98f4757" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94e1c64" class="outline-4">
|
||||
<h4 id="org94e1c64"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org0dd9cc8" class="outline-4">
|
||||
<h4 id="org0dd9cc8"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org0434ac6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7beefb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aa7a15" class="outline-4">
|
||||
<h4 id="org1aa7a15"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgaa908d4" class="outline-4">
|
||||
<h4 id="orgaa908d4"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b8d125" class="outline-3">
|
||||
<h3 id="org9b8d125"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgf4da901" class="outline-3">
|
||||
<h3 id="orgf4da901"><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-org154476a" class="outline-4">
|
||||
<h4 id="org154476a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org341bd69" class="outline-4">
|
||||
<h4 id="org341bd69"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c14628" class="outline-4">
|
||||
<h4 id="org7c14628"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0f744e6" class="outline-4">
|
||||
<h4 id="org0f744e6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19490f3" class="outline-4">
|
||||
<h4 id="org19490f3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org1bcb4b3" class="outline-4">
|
||||
<h4 id="org1bcb4b3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgad95701" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2193ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3e1992" class="outline-4">
|
||||
<h4 id="orgc3e1992"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org1879e97" class="outline-4">
|
||||
<h4 id="org1879e97"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org32cd493" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31dd55f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org58e6368">1. Squared distance</a>
|
||||
<li><a href="#orge8aa005">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4432a99">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org14f9f9a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge2617a7">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgf420c83">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72d474e">2. Distance</a>
|
||||
<li><a href="#org2868487">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2ee1dce">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org08774a5">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org99fc456">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org01835de">2.1.2. C header</a></li>
|
||||
<li><a href="#org3df0554">2.1.3. Source</a></li>
|
||||
<li><a href="#orge3bb754">2.1.4. Performance</a></li>
|
||||
<li><a href="#org62fab85">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org49dc313">2.1.2. C header</a></li>
|
||||
<li><a href="#org4463c4b">2.1.3. Source</a></li>
|
||||
<li><a href="#orga84415b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18977f7">3. Rescaled Distance</a>
|
||||
<li><a href="#org574c647">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5e20cd">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgaacb8e5">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4eff0e7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga0ab704">3.1.2. C header</a></li>
|
||||
<li><a href="#org952bfa5">3.1.3. Source</a></li>
|
||||
<li><a href="#org56b97aa">3.1.4. Performance</a></li>
|
||||
<li><a href="#org632336c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd914775">3.1.2. C header</a></li>
|
||||
<li><a href="#org22c4853">3.1.3. Source</a></li>
|
||||
<li><a href="#org73a8264">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb070c53">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orge79eca1">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgffea427">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org50db9bb">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58e6368" class="outline-2">
|
||||
<h2 id="org58e6368"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orge8aa005" class="outline-2">
|
||||
<h2 id="orge8aa005"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4432a99" class="outline-3">
|
||||
<h3 id="org4432a99"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org14f9f9a" class="outline-3">
|
||||
<h3 id="org14f9f9a"><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="org789b655" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78493aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2617a7" class="outline-4">
|
||||
<h4 id="orge2617a7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgf420c83" class="outline-4">
|
||||
<h4 id="orgf420c83"><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-org72d474e" class="outline-2">
|
||||
<h2 id="org72d474e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org2868487" class="outline-2">
|
||||
<h2 id="org2868487"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2ee1dce" class="outline-3">
|
||||
<h3 id="org2ee1dce"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org08774a5" class="outline-3">
|
||||
<h3 id="org08774a5"><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="orga91e266" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4060e4b" 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-org99fc456" class="outline-4">
|
||||
<h4 id="org99fc456"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org62fab85" class="outline-4">
|
||||
<h4 id="org62fab85"><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-org01835de" class="outline-4">
|
||||
<h4 id="org01835de"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org49dc313" class="outline-4">
|
||||
<h4 id="org49dc313"><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-org3df0554" class="outline-4">
|
||||
<h4 id="org3df0554"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4463c4b" class="outline-4">
|
||||
<h4 id="org4463c4b"><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-orge3bb754" class="outline-4">
|
||||
<h4 id="orge3bb754"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga84415b" class="outline-4">
|
||||
<h4 id="orga84415b"><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-org18977f7" class="outline-2">
|
||||
<h2 id="org18977f7"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org574c647" class="outline-2">
|
||||
<h2 id="org574c647"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb5e20cd" class="outline-3">
|
||||
<h3 id="orgb5e20cd"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgaacb8e5" class="outline-3">
|
||||
<h3 id="orgaacb8e5"><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="orgd234378" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ae54fe" 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-org4eff0e7" class="outline-4">
|
||||
<h4 id="org4eff0e7"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org632336c" class="outline-4">
|
||||
<h4 id="org632336c"><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-orga0ab704" class="outline-4">
|
||||
<h4 id="orga0ab704"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd914775" class="outline-4">
|
||||
<h4 id="orgd914775"><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-org952bfa5" class="outline-4">
|
||||
<h4 id="org952bfa5"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org22c4853" class="outline-4">
|
||||
<h4 id="org22c4853"><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-org56b97aa" class="outline-4">
|
||||
<h4 id="org56b97aa"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org73a8264" class="outline-4">
|
||||
<h4 id="org73a8264"><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-orgb070c53" class="outline-2">
|
||||
<h2 id="orgb070c53"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orge79eca1" class="outline-2">
|
||||
<h2 id="orge79eca1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgffea427" class="outline-3">
|
||||
<h3 id="orgffea427"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org50db9bb" class="outline-3">
|
||||
<h3 id="org50db9bb"><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="orgdea3339" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff785a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9ac7bbc">1. Context</a>
|
||||
<li><a href="#orgddcf49d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4b1b78d">1.1. Data structure</a></li>
|
||||
<li><a href="#org229a632">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0b231b1">1.3. Access functions</a>
|
||||
<li><a href="#orga77dd4d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf2385e0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgaee76e9">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org64ba96d">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb14a0dc">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org4af9f85">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org1e6d387">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org162295a">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org08f6106">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0da49f3">1.4. Test</a></li>
|
||||
<li><a href="#org1ec4448">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce859b9">2. Computation</a>
|
||||
<li><a href="#orgddf0d13">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9dce0a6">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgbcbd16d">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org27bee19">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbbf2901">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd05882c">2.1.3. Test</a></li>
|
||||
<li><a href="#org6197d78">2.1.1. Get</a></li>
|
||||
<li><a href="#org47d721a">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga52b75b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6939c05">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgb46ec5e">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org45a4605">2.2.1. Get</a></li>
|
||||
<li><a href="#org07475d3">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb89861c">2.2.3. Test</a></li>
|
||||
<li><a href="#org58ec035">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb97b240">2.2.2. Compute</a></li>
|
||||
<li><a href="#org96545a3">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28351ba">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orge15ba70">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga5af332">2.3.1. Get</a></li>
|
||||
<li><a href="#org8d71804">2.3.2. Compute</a></li>
|
||||
<li><a href="#org29bf512">2.3.3. Test</a></li>
|
||||
<li><a href="#org58b3c1c">2.3.1. Get</a></li>
|
||||
<li><a href="#org5b1f44d">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4de3611">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org328c9db">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgfbadb79">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org481bfde">2.4.1. Get</a></li>
|
||||
<li><a href="#org266df38">2.4.2. Compute</a></li>
|
||||
<li><a href="#org05870f2">2.4.3. Test</a></li>
|
||||
<li><a href="#orgd62edaa">2.4.1. Get</a></li>
|
||||
<li><a href="#orge58deaf">2.4.2. Compute</a></li>
|
||||
<li><a href="#org3c94cfb">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgecd2ad4">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org6baf8d0">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ac7bbc" class="outline-2">
|
||||
<h2 id="org9ac7bbc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgddcf49d" class="outline-2">
|
||||
<h2 id="orgddcf49d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b1b78d" class="outline-3">
|
||||
<h3 id="org4b1b78d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga77dd4d" class="outline-3">
|
||||
<h3 id="orga77dd4d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org229a632" class="outline-3">
|
||||
<h3 id="org229a632"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf2385e0" class="outline-3">
|
||||
<h3 id="orgf2385e0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b231b1" class="outline-3">
|
||||
<h3 id="org0b231b1"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgaee76e9" class="outline-3">
|
||||
<h3 id="orgaee76e9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64ba96d" class="outline-4">
|
||||
<h4 id="org64ba96d"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org1e6d387" class="outline-4">
|
||||
<h4 id="org1e6d387"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb14a0dc" class="outline-4">
|
||||
<h4 id="orgb14a0dc"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org162295a" class="outline-4">
|
||||
<h4 id="org162295a"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4af9f85" class="outline-4">
|
||||
<h4 id="org4af9f85"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org08f6106" class="outline-4">
|
||||
<h4 id="org08f6106"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0da49f3" class="outline-3">
|
||||
<h3 id="org0da49f3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1ec4448" class="outline-3">
|
||||
<h3 id="org1ec4448"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce859b9" class="outline-2">
|
||||
<h2 id="orgce859b9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgddf0d13" class="outline-2">
|
||||
<h2 id="orgddf0d13"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dce0a6" class="outline-3">
|
||||
<h3 id="org9dce0a6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgbcbd16d" class="outline-3">
|
||||
<h3 id="orgbcbd16d"><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-org27bee19" class="outline-4">
|
||||
<h4 id="org27bee19"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6197d78" class="outline-4">
|
||||
<h4 id="org6197d78"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbf2901" class="outline-4">
|
||||
<h4 id="orgbbf2901"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org47d721a" class="outline-4">
|
||||
<h4 id="org47d721a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf2fd12d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3736af7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd05882c" class="outline-4">
|
||||
<h4 id="orgd05882c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orga52b75b" class="outline-4">
|
||||
<h4 id="orga52b75b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6939c05" class="outline-3">
|
||||
<h3 id="org6939c05"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgb46ec5e" class="outline-3">
|
||||
<h3 id="orgb46ec5e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45a4605" class="outline-4">
|
||||
<h4 id="org45a4605"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org58ec035" class="outline-4">
|
||||
<h4 id="org58ec035"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07475d3" class="outline-4">
|
||||
<h4 id="org07475d3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb97b240" class="outline-4">
|
||||
<h4 id="orgb97b240"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0980125" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1269516" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb89861c" class="outline-4">
|
||||
<h4 id="orgb89861c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org96545a3" class="outline-4">
|
||||
<h4 id="org96545a3"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org28351ba" class="outline-3">
|
||||
<h3 id="org28351ba"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orge15ba70" class="outline-3">
|
||||
<h3 id="orge15ba70"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orga5af332" class="outline-4">
|
||||
<h4 id="orga5af332"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org58b3c1c" class="outline-4">
|
||||
<h4 id="org58b3c1c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d71804" class="outline-4">
|
||||
<h4 id="org8d71804"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org5b1f44d" class="outline-4">
|
||||
<h4 id="org5b1f44d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8e0c2ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbb3cb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29bf512" class="outline-4">
|
||||
<h4 id="org29bf512"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4de3611" class="outline-4">
|
||||
<h4 id="org4de3611"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org328c9db" class="outline-3">
|
||||
<h3 id="org328c9db"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgfbadb79" class="outline-3">
|
||||
<h3 id="orgfbadb79"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org481bfde" class="outline-4">
|
||||
<h4 id="org481bfde"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd62edaa" class="outline-4">
|
||||
<h4 id="orgd62edaa"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org266df38" class="outline-4">
|
||||
<h4 id="org266df38"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge58deaf" class="outline-4">
|
||||
<h4 id="orge58deaf"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgd90398a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf72fba8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05870f2" class="outline-4">
|
||||
<h4 id="org05870f2"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org3c94cfb" class="outline-4">
|
||||
<h4 id="org3c94cfb"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecd2ad4" class="outline-3">
|
||||
<h3 id="orgecd2ad4"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org6baf8d0" class="outline-3">
|
||||
<h3 id="org6baf8d0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf669866">-</a></li>
|
||||
<li><a href="#orga78a063">1. Decoding errors</a></li>
|
||||
<li><a href="#org0805e87">2. Data structure in context</a></li>
|
||||
<li><a href="#orgbb3d3f5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org567bf46">4. Get the error</a></li>
|
||||
<li><a href="#org01a5678">5. Failing</a></li>
|
||||
<li><a href="#org98ac440">6. Last error</a>
|
||||
<li><a href="#orgda7022f">-</a></li>
|
||||
<li><a href="#org6c58a90">1. Decoding errors</a></li>
|
||||
<li><a href="#orgce39e81">2. Data structure in context</a></li>
|
||||
<li><a href="#org8336141">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org970e6ca">4. Get the error</a></li>
|
||||
<li><a href="#orgbc3a5ab">5. Failing</a></li>
|
||||
<li><a href="#org33f9e9c">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org3212ce5">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd712055">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga584678">7. Helper functions for debugging</a>
|
||||
<li><a href="#org418526b">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc797ac">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd7a0abd">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf669866" class="outline-2">
|
||||
<h2 id="orgf669866">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf669866">
|
||||
<div id="outline-container-orgda7022f" class="outline-2">
|
||||
<h2 id="orgda7022f">-</h2>
|
||||
<div class="outline-text-2" id="text-orgda7022f">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge2be89d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org19ae60e"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org5452364" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org372bf8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga78a063" class="outline-2">
|
||||
<h2 id="orga78a063"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org6c58a90" class="outline-2">
|
||||
<h2 id="org6c58a90"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0805e87" class="outline-2">
|
||||
<h2 id="org0805e87"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgce39e81" class="outline-2">
|
||||
<h2 id="orgce39e81"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3d3f5" class="outline-2">
|
||||
<h2 id="orgbb3d3f5"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8336141" class="outline-2">
|
||||
<h2 id="org8336141"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org567bf46" class="outline-2">
|
||||
<h2 id="org567bf46"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org970e6ca" class="outline-2">
|
||||
<h2 id="org970e6ca"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org01a5678" class="outline-2">
|
||||
<h2 id="org01a5678"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgbc3a5ab" class="outline-2">
|
||||
<h2 id="orgbc3a5ab"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98ac440" class="outline-2">
|
||||
<h2 id="org98ac440"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org33f9e9c" class="outline-2">
|
||||
<h2 id="org33f9e9c"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3212ce5" class="outline-3">
|
||||
<h3 id="org3212ce5"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd712055" class="outline-3">
|
||||
<h3 id="orgd712055"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga584678" class="outline-2">
|
||||
<h2 id="orga584678"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org418526b" class="outline-2">
|
||||
<h2 id="org418526b"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc797ac" class="outline-3">
|
||||
<h3 id="orgdc797ac"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd7a0abd" class="outline-3">
|
||||
<h3 id="orgd7a0abd"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5a8fa22">1. Python</a>
|
||||
<li><a href="#orgd03c811">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org3796a7c">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org3af793b">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org443b767">2. Fortran</a>
|
||||
<li><a href="#orgc2930d6">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgded99d1">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgbb3ab02">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org58b039c">2.1. Checking errors</a></li>
|
||||
<li><a href="#org84dd965">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a8fa22" class="outline-2">
|
||||
<h2 id="org5a8fa22"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-orgd03c811" class="outline-2">
|
||||
<h2 id="orgd03c811"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3796a7c" class="outline-3">
|
||||
<h3 id="org3796a7c"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org3af793b" class="outline-3">
|
||||
<h3 id="org3af793b"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org443b767" class="outline-2">
|
||||
<h2 id="org443b767"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgc2930d6" class="outline-2">
|
||||
<h2 id="orgc2930d6"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgded99d1" class="outline-3">
|
||||
<h3 id="orgded99d1"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org58b039c" class="outline-3">
|
||||
<h3 id="org58b039c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org83e25e9"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgcf4004c"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3ab02" class="outline-3">
|
||||
<h3 id="orgbb3ab02"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org84dd965" class="outline-3">
|
||||
<h3 id="org84dd965"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2a42bf5">1. Context</a>
|
||||
<li><a href="#orge60ed83">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga256469">1.1. Data structure</a></li>
|
||||
<li><a href="#org9a7c8aa">1.2. Access functions</a></li>
|
||||
<li><a href="#orgddd5687">1.1. Data structure</a></li>
|
||||
<li><a href="#org552646e">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6476e7e">2. Computation</a>
|
||||
<li><a href="#orga2a9667">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org525ea80">2.1. Kinetic energy</a>
|
||||
<li><a href="#org83c2b44">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc97c7da">2.1.1. Get</a></li>
|
||||
<li><a href="#org07350cd">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge70c78a">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgb64d9cd">2.1.4. Test</a></li>
|
||||
<li><a href="#org0eb54d9">2.1.1. Get</a></li>
|
||||
<li><a href="#org5484f9b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgea8c92a">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgeed53f4">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org97f8728">2.2. Potential energy</a>
|
||||
<li><a href="#org8b0b321">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org08f1ede">2.2.1. Get</a></li>
|
||||
<li><a href="#org525b4d3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc077bbf">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8cbd269">2.2.4. Test</a></li>
|
||||
<li><a href="#org9ffb760">2.2.1. Get</a></li>
|
||||
<li><a href="#org17ac68b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org011b7a7">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8207ae6">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6587967">2.3. Local energy</a>
|
||||
<li><a href="#org22bf9b2">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6605664">2.3.1. Get</a></li>
|
||||
<li><a href="#orge69b69b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org36c3fa9">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org93c98d2">2.3.4. Test</a></li>
|
||||
<li><a href="#org6f4a11f">2.3.1. Get</a></li>
|
||||
<li><a href="#org0544f59">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8aec7ee">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org44a7281">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ab3242">2.4. Drift vector</a>
|
||||
<li><a href="#org42bbd72">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org049cddf">2.4.1. Get</a></li>
|
||||
<li><a href="#org6130076">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgbbc603e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org59eabdb">2.4.4. Test</a></li>
|
||||
<li><a href="#org0f14a92">2.4.1. Get</a></li>
|
||||
<li><a href="#orge323581">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga936b67">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbc25816">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a42bf5" class="outline-2">
|
||||
<h2 id="org2a42bf5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge60ed83" class="outline-2">
|
||||
<h2 id="orge60ed83"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga256469" class="outline-3">
|
||||
<h3 id="orga256469"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgddd5687" class="outline-3">
|
||||
<h3 id="orgddd5687"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a7c8aa" class="outline-3">
|
||||
<h3 id="org9a7c8aa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org552646e" class="outline-3">
|
||||
<h3 id="org552646e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the local energy have been provided, the following
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6476e7e" class="outline-2">
|
||||
<h2 id="org6476e7e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga2a9667" class="outline-2">
|
||||
<h2 id="orga2a9667"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org525ea80" class="outline-3">
|
||||
<h3 id="org525ea80"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org83c2b44" class="outline-3">
|
||||
<h3 id="org83c2b44"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc97c7da" class="outline-4">
|
||||
<h4 id="orgc97c7da"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0eb54d9" class="outline-4">
|
||||
<h4 id="org0eb54d9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07350cd" class="outline-4">
|
||||
<h4 id="org07350cd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5484f9b" class="outline-4">
|
||||
<h4 id="org5484f9b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge70c78a" class="outline-4">
|
||||
<h4 id="orge70c78a"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgea8c92a" class="outline-4">
|
||||
<h4 id="orgea8c92a"><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="org908217c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgccf0bd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb64d9cd" class="outline-4">
|
||||
<h4 id="orgb64d9cd"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgeed53f4" class="outline-4">
|
||||
<h4 id="orgeed53f4"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org97f8728" class="outline-3">
|
||||
<h3 id="org97f8728"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org8b0b321" class="outline-3">
|
||||
<h3 id="org8b0b321"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08f1ede" class="outline-4">
|
||||
<h4 id="org08f1ede"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9ffb760" class="outline-4">
|
||||
<h4 id="org9ffb760"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org525b4d3" class="outline-4">
|
||||
<h4 id="org525b4d3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org17ac68b" class="outline-4">
|
||||
<h4 id="org17ac68b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc077bbf" class="outline-4">
|
||||
<h4 id="orgc077bbf"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org011b7a7" class="outline-4">
|
||||
<h4 id="org011b7a7"><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="org9480c35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68e5d7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cbd269" class="outline-4">
|
||||
<h4 id="org8cbd269"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org8207ae6" class="outline-4">
|
||||
<h4 id="org8207ae6"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6587967" class="outline-3">
|
||||
<h3 id="org6587967"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org22bf9b2" class="outline-3">
|
||||
<h3 id="org22bf9b2"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6605664" class="outline-4">
|
||||
<h4 id="org6605664"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6f4a11f" class="outline-4">
|
||||
<h4 id="org6f4a11f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge69b69b" class="outline-4">
|
||||
<h4 id="orge69b69b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0544f59" class="outline-4">
|
||||
<h4 id="org0544f59"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36c3fa9" class="outline-4">
|
||||
<h4 id="org36c3fa9"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org8aec7ee" class="outline-4">
|
||||
<h4 id="org8aec7ee"><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="org411e009" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6cd98b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93c98d2" class="outline-4">
|
||||
<h4 id="org93c98d2"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org44a7281" class="outline-4">
|
||||
<h4 id="org44a7281"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9ab3242" class="outline-3">
|
||||
<h3 id="org9ab3242"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org42bbd72" class="outline-3">
|
||||
<h3 id="org42bbd72"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org049cddf" class="outline-4">
|
||||
<h4 id="org049cddf"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0f14a92" class="outline-4">
|
||||
<h4 id="org0f14a92"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6130076" class="outline-4">
|
||||
<h4 id="org6130076"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orge323581" class="outline-4">
|
||||
<h4 id="orge323581"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbc603e" class="outline-4">
|
||||
<h4 id="orgbbc603e"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orga936b67" class="outline-4">
|
||||
<h4 id="orga936b67"><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="org2d746b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbeecb25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59eabdb" class="outline-4">
|
||||
<h4 id="org59eabdb"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbc25816" class="outline-4">
|
||||
<h4 id="orgbc25816"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3204d1d">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgc98e32b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org37edb22">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbc3dc4c">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org901590c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org70cfa35">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org926ae4c">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1937707">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3204d1d" class="outline-2">
|
||||
<h2 id="org3204d1d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org901590c" class="outline-2">
|
||||
<h2 id="org901590c"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc98e32b" class="outline-2">
|
||||
<h2 id="orgc98e32b"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org70cfa35" class="outline-2">
|
||||
<h2 id="org70cfa35"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37edb22" class="outline-2">
|
||||
<h2 id="org37edb22"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org926ae4c" class="outline-2">
|
||||
<h2 id="org926ae4c"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbc3dc4c" class="outline-2">
|
||||
<h2 id="orgbc3dc4c"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org1937707" class="outline-2">
|
||||
<h2 id="org1937707"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3c451e4">1. Context</a>
|
||||
<li><a href="#orgc25d23c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9d6c4cd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdf74c33">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4eb7533">1.3. Access functions</a>
|
||||
<li><a href="#org22b5184">1.1. Data structure</a></li>
|
||||
<li><a href="#org3a16b4f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org304dd90">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd40e190">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org8abf529">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge79f8e3">1.4. Update</a>
|
||||
<li><a href="#org1d1b2a0">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org61c2773">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org2c17033">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0340c04">2. Computation</a>
|
||||
<li><a href="#org2610fcb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9d3c2ed">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgcd07a96">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0ac79dd">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc869e5a">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1f79bd7">2.1.3. Compute</a></li>
|
||||
<li><a href="#org0219e4a">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org4fde8a3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbc5967a">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb079958">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgb26007b">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f656aa">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org77fec3a">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org963562e">2.2.1. Get</a></li>
|
||||
<li><a href="#org72dd396">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb853466">2.2.3. Compute</a></li>
|
||||
<li><a href="#org2f9f775">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org3d0724b">2.2.1. Get</a></li>
|
||||
<li><a href="#org3e4e1fe">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e9c027">2.2.3. Compute</a></li>
|
||||
<li><a href="#orga971dc2">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b35e06">2.3. Test</a></li>
|
||||
<li><a href="#orge2540c5">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c451e4" class="outline-2">
|
||||
<h2 id="org3c451e4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc25d23c" class="outline-2">
|
||||
<h2 id="orgc25d23c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d6c4cd" class="outline-3">
|
||||
<h3 id="org9d6c4cd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org22b5184" class="outline-3">
|
||||
<h3 id="org22b5184"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf74c33" class="outline-3">
|
||||
<h3 id="orgdf74c33"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3a16b4f" class="outline-3">
|
||||
<h3 id="org3a16b4f"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4eb7533" class="outline-3">
|
||||
<h3 id="org4eb7533"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org304dd90" class="outline-3">
|
||||
<h3 id="org304dd90"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd40e190" class="outline-4">
|
||||
<h4 id="orgd40e190"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org8abf529" class="outline-4">
|
||||
<h4 id="org8abf529"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge79f8e3" class="outline-3">
|
||||
<h3 id="orge79f8e3"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org1d1b2a0" class="outline-3">
|
||||
<h3 id="org1d1b2a0"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61c2773" class="outline-4">
|
||||
<h4 id="org61c2773"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org2c17033" class="outline-4">
|
||||
<h4 id="org2c17033"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0340c04" class="outline-2">
|
||||
<h2 id="org0340c04"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2610fcb" class="outline-2">
|
||||
<h2 id="org2610fcb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9d3c2ed" class="outline-3">
|
||||
<h3 id="org9d3c2ed"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgcd07a96" class="outline-3">
|
||||
<h3 id="orgcd07a96"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org0ac79dd" class="outline-4">
|
||||
<h4 id="org0ac79dd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4fde8a3" class="outline-4">
|
||||
<h4 id="org4fde8a3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc869e5a" class="outline-4">
|
||||
<h4 id="orgc869e5a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbc5967a" class="outline-4">
|
||||
<h4 id="orgbc5967a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f79bd7" class="outline-4">
|
||||
<h4 id="org1f79bd7"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb079958" class="outline-4">
|
||||
<h4 id="orgb079958"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org26b3e60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf54b7ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0219e4a" class="outline-4">
|
||||
<h4 id="org0219e4a"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgb26007b" class="outline-4">
|
||||
<h4 id="orgb26007b"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f656aa" class="outline-3">
|
||||
<h3 id="org6f656aa"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org77fec3a" class="outline-3">
|
||||
<h3 id="org77fec3a"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org963562e" class="outline-4">
|
||||
<h4 id="org963562e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3d0724b" class="outline-4">
|
||||
<h4 id="org3d0724b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72dd396" class="outline-4">
|
||||
<h4 id="org72dd396"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3e4e1fe" class="outline-4">
|
||||
<h4 id="org3e4e1fe"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb853466" class="outline-4">
|
||||
<h4 id="orgb853466"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org7e9c027" class="outline-4">
|
||||
<h4 id="org7e9c027"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga5cee02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd7760f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f9f775" class="outline-4">
|
||||
<h4 id="org2f9f775"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orga971dc2" class="outline-4">
|
||||
<h4 id="orga971dc2"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b35e06" class="outline-3">
|
||||
<h3 id="org8b35e06"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orge2540c5" class="outline-3">
|
||||
<h3 id="orge2540c5"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7a07696">1. Context</a>
|
||||
<li><a href="#org4b98682">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org48cfb2d">1.1. Data structure</a></li>
|
||||
<li><a href="#org8d11478">1.2. Access functions</a></li>
|
||||
<li><a href="#org00ddf44">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga13302e">1.4. Test</a></li>
|
||||
<li><a href="#org78290f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org108098b">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf39452e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9a473b4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge299428">2. Computation</a>
|
||||
<li><a href="#org18ddacb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4cf393">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org591d26f">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb43d6f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb5b143f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7a95017">2.1.3. Test</a></li>
|
||||
<li><a href="#orge68e848">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ace3d5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdb35131">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42e9199">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org4b8a2d7">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org20e0c19">2.2.1. Get</a></li>
|
||||
<li><a href="#org9c9817a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdb47ed5">2.2.3. Test</a></li>
|
||||
<li><a href="#orgc745dd1">2.2.1. Get</a></li>
|
||||
<li><a href="#org9c02370">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7f9f131">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a07696" class="outline-2">
|
||||
<h2 id="org7a07696"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4b98682" class="outline-2">
|
||||
<h2 id="org4b98682"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48cfb2d" class="outline-3">
|
||||
<h3 id="org48cfb2d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org78290f3" class="outline-3">
|
||||
<h3 id="org78290f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d11478" class="outline-3">
|
||||
<h3 id="org8d11478"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org108098b" class="outline-3">
|
||||
<h3 id="org108098b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00ddf44" class="outline-3">
|
||||
<h3 id="org00ddf44"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf39452e" class="outline-3">
|
||||
<h3 id="orgf39452e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga13302e" class="outline-3">
|
||||
<h3 id="orga13302e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9a473b4" class="outline-3">
|
||||
<h3 id="org9a473b4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge299428" class="outline-2">
|
||||
<h2 id="orge299428"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org18ddacb" class="outline-2">
|
||||
<h2 id="org18ddacb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4cf393" class="outline-3">
|
||||
<h3 id="orgf4cf393"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org591d26f" class="outline-3">
|
||||
<h3 id="org591d26f"><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-orgfb43d6f" class="outline-4">
|
||||
<h4 id="orgfb43d6f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge68e848" class="outline-4">
|
||||
<h4 id="orge68e848"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5b143f" class="outline-4">
|
||||
<h4 id="orgb5b143f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ace3d5" class="outline-4">
|
||||
<h4 id="org2ace3d5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org54425d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4174205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a95017" class="outline-4">
|
||||
<h4 id="org7a95017"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdb35131" class="outline-4">
|
||||
<h4 id="orgdb35131"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42e9199" class="outline-3">
|
||||
<h3 id="org42e9199"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org4b8a2d7" class="outline-3">
|
||||
<h3 id="org4b8a2d7"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20e0c19" class="outline-4">
|
||||
<h4 id="org20e0c19"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc745dd1" class="outline-4">
|
||||
<h4 id="orgc745dd1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c9817a" class="outline-4">
|
||||
<h4 id="org9c9817a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9c02370" class="outline-4">
|
||||
<h4 id="org9c02370"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgdc1634e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc327174" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb47ed5" class="outline-4">
|
||||
<h4 id="orgdb47ed5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7f9f131" class="outline-4">
|
||||
<h4 id="org7f9f131"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#orga0b7dc8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcb2e416">2. Precision</a></li>
|
||||
<li><a href="#orge787914">3. Range</a></li>
|
||||
<li><a href="#org177ed60">4. Helper functions</a></li>
|
||||
<li><a href="#org59c71f7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org47b3ad8">2. Precision</a></li>
|
||||
<li><a href="#orgb6f782b">3. Range</a></li>
|
||||
<li><a href="#org996e11a">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0b7dc8" class="outline-2">
|
||||
<h2 id="orga0b7dc8"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org59c71f7" class="outline-2">
|
||||
<h2 id="org59c71f7"><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="orgf54eeb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb53364f" 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-orgcb2e416" class="outline-2">
|
||||
<h2 id="orgcb2e416"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org47b3ad8" class="outline-2">
|
||||
<h2 id="org47b3ad8"><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-orge787914" class="outline-2">
|
||||
<h2 id="orge787914"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb6f782b" class="outline-2">
|
||||
<h2 id="orgb6f782b"><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-org177ed60" class="outline-2">
|
||||
<h2 id="org177ed60"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org996e11a" class="outline-2">
|
||||
<h2 id="org996e11a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org5caa8ae">1. Context</a>
|
||||
<li><a href="#org51dacd2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8151692">1.1. Data structure</a></li>
|
||||
<li><a href="#org671257d">1.2. Access functions</a>
|
||||
<li><a href="#orgb9fe7b9">1.1. Data structure</a></li>
|
||||
<li><a href="#org481e2c8">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org137bc06">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org29db9d4">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org7d57f08">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgacc4e26">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c89422">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org39c18e7">1.4. Test</a></li>
|
||||
<li><a href="#orgc970b04">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga2ac232">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5caa8ae" class="outline-2">
|
||||
<h2 id="org5caa8ae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org51dacd2" class="outline-2">
|
||||
<h2 id="org51dacd2"><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-org8151692" class="outline-3">
|
||||
<h3 id="org8151692"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb9fe7b9" class="outline-3">
|
||||
<h3 id="orgb9fe7b9"><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-org671257d" class="outline-3">
|
||||
<h3 id="org671257d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org481e2c8" class="outline-3">
|
||||
<h3 id="org481e2c8"><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-org137bc06" class="outline-4">
|
||||
<h4 id="org137bc06"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org7d57f08" class="outline-4">
|
||||
<h4 id="org7d57f08"><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-org29db9d4" class="outline-4">
|
||||
<h4 id="org29db9d4"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgacc4e26" class="outline-4">
|
||||
<h4 id="orgacc4e26"><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-org7c89422" class="outline-3">
|
||||
<h3 id="org7c89422"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc970b04" class="outline-3">
|
||||
<h3 id="orgc970b04"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org39c18e7" class="outline-3">
|
||||
<h3 id="org39c18e7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga2ac232" class="outline-3">
|
||||
<h3 id="orga2ac232"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org6507aed">1. Headers</a></li>
|
||||
<li><a href="#orge9a7bbd">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org8ce5a20">1. Headers</a></li>
|
||||
<li><a href="#org74de726">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org502c285">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgd5e5a50">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5657b4d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1f41d4d">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfdc295b">2.1.3. C source</a></li>
|
||||
<li><a href="#org3bd9035">2.1.4. Performance</a></li>
|
||||
<li><a href="#org98d1e45">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcf4eab9">2.1.2. C header</a></li>
|
||||
<li><a href="#orged8c27f">2.1.3. C source</a></li>
|
||||
<li><a href="#orga2c42fd">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff77889">3. Woodbury 2x2</a>
|
||||
<li><a href="#org7590729">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga1874f6">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org02e6478">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcf48bd1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org42113ca">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb82f7f0">3.1.3. C source</a></li>
|
||||
<li><a href="#orgb144c45">3.1.4. Performance</a></li>
|
||||
<li><a href="#org18fae57">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc47167d">3.1.2. C header</a></li>
|
||||
<li><a href="#org0c30b1a">3.1.3. C source</a></li>
|
||||
<li><a href="#org066e890">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1108fd">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgc20306b">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgd58a668">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org45dc0f9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdc3ea39">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org940059c">4.1.2. C header</a></li>
|
||||
<li><a href="#org6bb90d9">4.1.3. C source</a></li>
|
||||
<li><a href="#org7cd96f3">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org0f6332f">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org3f7608b">4.1.2. C header</a></li>
|
||||
<li><a href="#org08fa7e0">4.1.3. C source</a></li>
|
||||
<li><a href="#org62bd323">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3214b3c">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgd975dd3">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga6b4a3e">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org61dad41">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4db1127">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org39cf9f4">5.1.2. C header</a></li>
|
||||
<li><a href="#org3907993">5.1.3. C source</a></li>
|
||||
<li><a href="#orgba4a96c">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org70b7474">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgce7726c">5.1.2. C header</a></li>
|
||||
<li><a href="#org846debc">5.1.3. C source</a></li>
|
||||
<li><a href="#org0e61e3a">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e33600">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgbbb0adc">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5263834">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org630a8cf">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org56c5d79">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org0cac61a">6.1.2. C header</a></li>
|
||||
<li><a href="#org04e68e4">6.1.3. C source</a></li>
|
||||
<li><a href="#org14ebc7d">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org62d0b76">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org80306a1">6.1.2. C header</a></li>
|
||||
<li><a href="#orgefc8761">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd4dea95">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b89af2">7. Helper Functions</a>
|
||||
<li><a href="#org3ed0888">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1b576b3">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgf881f96">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org98d5ec1">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org414d6c0">7.1.2. C header</a></li>
|
||||
<li><a href="#org14a9dc0">7.1.3. C source</a></li>
|
||||
<li><a href="#org9adaf5f">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgb89736c">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org28a8879">7.1.2. C header</a></li>
|
||||
<li><a href="#orge168556">7.1.3. C source</a></li>
|
||||
<li><a href="#orgb0647f1">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8680fc4">8. End of files</a></li>
|
||||
<li><a href="#orgbedd9f5">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6507aed" class="outline-2">
|
||||
<h2 id="org6507aed"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org8ce5a20" class="outline-2">
|
||||
<h2 id="org8ce5a20"><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-orge9a7bbd" class="outline-2">
|
||||
<h2 id="orge9a7bbd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org74de726" class="outline-2">
|
||||
<h2 id="org74de726"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org502c285" class="outline-3">
|
||||
<h3 id="org502c285"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgd5e5a50" class="outline-3">
|
||||
<h3 id="orgd5e5a50"><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="orgc2ee447" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9121a88" 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-org5657b4d" class="outline-4">
|
||||
<h4 id="org5657b4d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org98d1e45" class="outline-4">
|
||||
<h4 id="org98d1e45"><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-org1f41d4d" class="outline-4">
|
||||
<h4 id="org1f41d4d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcf4eab9" class="outline-4">
|
||||
<h4 id="orgcf4eab9"><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-orgfdc295b" class="outline-4">
|
||||
<h4 id="orgfdc295b"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orged8c27f" class="outline-4">
|
||||
<h4 id="orged8c27f"><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-org3bd9035" class="outline-4">
|
||||
<h4 id="org3bd9035"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga2c42fd" class="outline-4">
|
||||
<h4 id="orga2c42fd"><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-orgff77889" class="outline-2">
|
||||
<h2 id="orgff77889"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org7590729" class="outline-2">
|
||||
<h2 id="org7590729"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga1874f6" class="outline-3">
|
||||
<h3 id="orga1874f6"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org02e6478" class="outline-3">
|
||||
<h3 id="org02e6478"><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="orgb2d61fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc349a36" 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-orgcf48bd1" class="outline-4">
|
||||
<h4 id="orgcf48bd1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org18fae57" class="outline-4">
|
||||
<h4 id="org18fae57"><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-org42113ca" class="outline-4">
|
||||
<h4 id="org42113ca"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc47167d" class="outline-4">
|
||||
<h4 id="orgc47167d"><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-orgb82f7f0" class="outline-4">
|
||||
<h4 id="orgb82f7f0"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0c30b1a" class="outline-4">
|
||||
<h4 id="org0c30b1a"><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-orgb144c45" class="outline-4">
|
||||
<h4 id="orgb144c45"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org066e890" class="outline-4">
|
||||
<h4 id="org066e890"><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-orgc1108fd" class="outline-2">
|
||||
<h2 id="orgc1108fd"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgc20306b" class="outline-2">
|
||||
<h2 id="orgc20306b"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd58a668" class="outline-3">
|
||||
<h3 id="orgd58a668"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org45dc0f9" class="outline-3">
|
||||
<h3 id="org45dc0f9"><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="orgb47bf03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8fccb74" 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-orgdc3ea39" class="outline-4">
|
||||
<h4 id="orgdc3ea39"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0f6332f" class="outline-4">
|
||||
<h4 id="org0f6332f"><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-org940059c" class="outline-4">
|
||||
<h4 id="org940059c"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3f7608b" class="outline-4">
|
||||
<h4 id="org3f7608b"><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-org6bb90d9" class="outline-4">
|
||||
<h4 id="org6bb90d9"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org08fa7e0" class="outline-4">
|
||||
<h4 id="org08fa7e0"><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-org7cd96f3" class="outline-4">
|
||||
<h4 id="org7cd96f3"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org62bd323" class="outline-4">
|
||||
<h4 id="org62bd323"><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-org3214b3c" class="outline-2">
|
||||
<h2 id="org3214b3c"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgd975dd3" class="outline-2">
|
||||
<h2 id="orgd975dd3"><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-orga6b4a3e" class="outline-3">
|
||||
<h3 id="orga6b4a3e"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org61dad41" class="outline-3">
|
||||
<h3 id="org61dad41"><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="orga947af0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a09fba" 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-org4db1127" class="outline-4">
|
||||
<h4 id="org4db1127"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org70b7474" class="outline-4">
|
||||
<h4 id="org70b7474"><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-org39cf9f4" class="outline-4">
|
||||
<h4 id="org39cf9f4"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgce7726c" class="outline-4">
|
||||
<h4 id="orgce7726c"><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-org3907993" class="outline-4">
|
||||
<h4 id="org3907993"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org846debc" class="outline-4">
|
||||
<h4 id="org846debc"><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-orgba4a96c" class="outline-4">
|
||||
<h4 id="orgba4a96c"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0e61e3a" class="outline-4">
|
||||
<h4 id="org0e61e3a"><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-org7e33600" class="outline-2">
|
||||
<h2 id="org7e33600"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgbbb0adc" class="outline-2">
|
||||
<h2 id="orgbbb0adc"><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-org5263834" class="outline-3">
|
||||
<h3 id="org5263834"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org630a8cf" class="outline-3">
|
||||
<h3 id="org630a8cf"><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="orgb4f2ea5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc952ad7" 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-org56c5d79" class="outline-4">
|
||||
<h4 id="org56c5d79"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org62d0b76" class="outline-4">
|
||||
<h4 id="org62d0b76"><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-org0cac61a" class="outline-4">
|
||||
<h4 id="org0cac61a"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org80306a1" class="outline-4">
|
||||
<h4 id="org80306a1"><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-org04e68e4" class="outline-4">
|
||||
<h4 id="org04e68e4"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgefc8761" class="outline-4">
|
||||
<h4 id="orgefc8761"><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-org14ebc7d" class="outline-4">
|
||||
<h4 id="org14ebc7d"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd4dea95" class="outline-4">
|
||||
<h4 id="orgd4dea95"><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-org1b89af2" class="outline-2">
|
||||
<h2 id="org1b89af2"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org3ed0888" class="outline-2">
|
||||
<h2 id="org3ed0888"><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-org1b576b3" class="outline-3">
|
||||
<h3 id="org1b576b3"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgf881f96" class="outline-3">
|
||||
<h3 id="orgf881f96"><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="orgcce210a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf635f98" 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-org98d5ec1" class="outline-4">
|
||||
<h4 id="org98d5ec1"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb89736c" class="outline-4">
|
||||
<h4 id="orgb89736c"><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-org414d6c0" class="outline-4">
|
||||
<h4 id="org414d6c0"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org28a8879" class="outline-4">
|
||||
<h4 id="org28a8879"><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-org14a9dc0" class="outline-4">
|
||||
<h4 id="org14a9dc0"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge168556" class="outline-4">
|
||||
<h4 id="orge168556"><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-org9adaf5f" class="outline-4">
|
||||
<h4 id="org9adaf5f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb0647f1" class="outline-4">
|
||||
<h4 id="orgb0647f1"><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-org8680fc4" class="outline-2">
|
||||
<h2 id="org8680fc4"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgbedd9f5" class="outline-2">
|
||||
<h2 id="orgbedd9f5"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#orgf1fc5ff">1. CHBrClF</a>
|
||||
<li><a href="#org933e121">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgadaa25e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org49b7934">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org6e2a682">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb98d9c8">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org86d9890">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8b04e60">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org5fb83e0">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9a61104">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org022545f">2. N2</a>
|
||||
<li><a href="#org87d1d8a">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8b10a3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8686203">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga000b42">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgc45ee0c">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgfa70a6d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org106a2ec">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1fc5ff" class="outline-2">
|
||||
<h2 id="orgf1fc5ff"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org933e121" class="outline-2">
|
||||
<h2 id="org933e121"><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-orgadaa25e" class="outline-3">
|
||||
<h3 id="orgadaa25e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org86d9890" class="outline-3">
|
||||
<h3 id="org86d9890"><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-org49b7934" class="outline-3">
|
||||
<h3 id="org49b7934"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org8b04e60" class="outline-3">
|
||||
<h3 id="org8b04e60"><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-org6e2a682" class="outline-3">
|
||||
<h3 id="org6e2a682"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org5fb83e0" class="outline-3">
|
||||
<h3 id="org5fb83e0"><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-orgb98d9c8" class="outline-3">
|
||||
<h3 id="orgb98d9c8"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9a61104" class="outline-3">
|
||||
<h3 id="org9a61104"><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-org022545f" class="outline-2">
|
||||
<h2 id="org022545f"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org87d1d8a" class="outline-2">
|
||||
<h2 id="org87d1d8a"><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-orgc8b10a3" class="outline-3">
|
||||
<h3 id="orgc8b10a3"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc45ee0c" class="outline-3">
|
||||
<h3 id="orgc45ee0c"><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-org8686203" class="outline-3">
|
||||
<h3 id="org8686203"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgfa70a6d" class="outline-3">
|
||||
<h3 id="orgfa70a6d"><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-orga000b42" class="outline-3">
|
||||
<h3 id="orga000b42"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org106a2ec" class="outline-3">
|
||||
<h3 id="org106a2ec"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org1f213ee">1. Local functions</a>
|
||||
<li><a href="#orgc218f22">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7fb8df">1.1. Open file</a></li>
|
||||
<li><a href="#org7b9f2d8">1.2. Electron</a></li>
|
||||
<li><a href="#org8d686c0">1.3. Nucleus</a>
|
||||
<li><a href="#org77888fc">1.1. Open file</a></li>
|
||||
<li><a href="#orgc659f80">1.2. Electron</a></li>
|
||||
<li><a href="#orgf7fa064">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org70d7d86">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9af023a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org697e93e">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb24ccc3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org2c36360">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org0d0872e">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81c3751">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org9737b33">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org2d6fa59">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgff586c1">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc831f48">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge319764">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org096c8da">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org2e0a091">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org334129b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb03de81">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga374842">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga191e01">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbb9b22d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org93fa8a3">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga236ce5">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb2be0d5">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org60b2408">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org608b7b8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2635788">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9fe91f9">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf8a5bd3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org030fff4">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org6b51077">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6362ba7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge68a590">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org70e93de">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb6921c1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6f6f8eb">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7cbb532">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgfce674d">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc817ccb">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org3967cdd">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org3d880c7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org07acc7b">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgca5e175">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge2a7c75">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1df5ef7">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org9bcec79">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org737dc44">2. Read everything</a></li>
|
||||
<li><a href="#org0b91a45">3. Test</a>
|
||||
<li><a href="#orgf1b2000">2. Read everything</a></li>
|
||||
<li><a href="#orgd855222">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgb0e83a2">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org82a37f3">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3f5de1e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga749bac">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org5223d5d">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org37791e5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf7af2d9">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org729be16">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-org1f213ee" class="outline-2">
|
||||
<h2 id="org1f213ee"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgc218f22" class="outline-2">
|
||||
<h2 id="orgc218f22"><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-orgd7fb8df" class="outline-3">
|
||||
<h3 id="orgd7fb8df"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org77888fc" class="outline-3">
|
||||
<h3 id="org77888fc"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b9f2d8" class="outline-3">
|
||||
<h3 id="org7b9f2d8"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgc659f80" class="outline-3">
|
||||
<h3 id="orgc659f80"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d686c0" class="outline-3">
|
||||
<h3 id="org8d686c0"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgf7fa064" class="outline-3">
|
||||
<h3 id="orgf7fa064"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d7d86" class="outline-4">
|
||||
<h4 id="org70d7d86"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb24ccc3" class="outline-4">
|
||||
<h4 id="orgb24ccc3"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af023a" class="outline-4">
|
||||
<h4 id="org9af023a"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org2c36360" class="outline-4">
|
||||
<h4 id="org2c36360"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org697e93e" class="outline-4">
|
||||
<h4 id="org697e93e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org0d0872e" class="outline-4">
|
||||
<h4 id="org0d0872e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81c3751" class="outline-3">
|
||||
<h3 id="org81c3751"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org9737b33" class="outline-3">
|
||||
<h3 id="org9737b33"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d6fa59" class="outline-4">
|
||||
<h4 id="org2d6fa59"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org60b2408" class="outline-4">
|
||||
<h4 id="org60b2408"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff586c1" class="outline-4">
|
||||
<h4 id="orgff586c1"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org608b7b8" class="outline-4">
|
||||
<h4 id="org608b7b8"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc831f48" class="outline-4">
|
||||
<h4 id="orgc831f48"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org2635788" class="outline-4">
|
||||
<h4 id="org2635788"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge319764" class="outline-4">
|
||||
<h4 id="orge319764"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org9fe91f9" class="outline-4">
|
||||
<h4 id="org9fe91f9"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org096c8da" class="outline-4">
|
||||
<h4 id="org096c8da"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgf8a5bd3" class="outline-4">
|
||||
<h4 id="orgf8a5bd3"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e0a091" class="outline-4">
|
||||
<h4 id="org2e0a091"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org030fff4" class="outline-4">
|
||||
<h4 id="org030fff4"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org334129b" class="outline-4">
|
||||
<h4 id="org334129b"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org6b51077" class="outline-4">
|
||||
<h4 id="org6b51077"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb03de81" class="outline-4">
|
||||
<h4 id="orgb03de81"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org6362ba7" class="outline-4">
|
||||
<h4 id="org6362ba7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga374842" class="outline-4">
|
||||
<h4 id="orga374842"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orge68a590" class="outline-4">
|
||||
<h4 id="orge68a590"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga191e01" class="outline-4">
|
||||
<h4 id="orga191e01"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org70e93de" class="outline-4">
|
||||
<h4 id="org70e93de"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb9b22d" class="outline-4">
|
||||
<h4 id="orgbb9b22d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb6921c1" class="outline-4">
|
||||
<h4 id="orgb6921c1"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93fa8a3" class="outline-4">
|
||||
<h4 id="org93fa8a3"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org6f6f8eb" class="outline-4">
|
||||
<h4 id="org6f6f8eb"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga236ce5" class="outline-4">
|
||||
<h4 id="orga236ce5"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org7cbb532" class="outline-4">
|
||||
<h4 id="org7cbb532"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2be0d5" class="outline-4">
|
||||
<h4 id="orgb2be0d5"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgfce674d" class="outline-4">
|
||||
<h4 id="orgfce674d"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc817ccb" class="outline-3">
|
||||
<h3 id="orgc817ccb"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org3967cdd" class="outline-3">
|
||||
<h3 id="org3967cdd"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d880c7" class="outline-4">
|
||||
<h4 id="org3d880c7"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgca5e175" class="outline-4">
|
||||
<h4 id="orgca5e175"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07acc7b" class="outline-4">
|
||||
<h4 id="org07acc7b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge2a7c75" class="outline-4">
|
||||
<h4 id="orge2a7c75"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1df5ef7" class="outline-3">
|
||||
<h3 id="org1df5ef7"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org9bcec79" class="outline-3">
|
||||
<h3 id="org9bcec79"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org737dc44" class="outline-2">
|
||||
<h2 id="org737dc44"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgf1b2000" class="outline-2">
|
||||
<h2 id="orgf1b2000"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b91a45" class="outline-2">
|
||||
<h2 id="org0b91a45"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgd855222" class="outline-2">
|
||||
<h2 id="orgd855222"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e83a2" class="outline-4">
|
||||
<h4 id="orgb0e83a2"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org5223d5d" class="outline-4">
|
||||
<h4 id="org5223d5d"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82a37f3" class="outline-4">
|
||||
<h4 id="org82a37f3"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org37791e5" class="outline-4">
|
||||
<h4 id="org37791e5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f5de1e" class="outline-4">
|
||||
<h4 id="org3f5de1e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf7af2d9" class="outline-4">
|
||||
<h4 id="orgf7af2d9"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga749bac" class="outline-4">
|
||||
<h4 id="orga749bac"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org729be16" class="outline-4">
|
||||
<h4 id="org729be16"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-11-16 Wed 17:00 -->
|
||||
<!-- 2022-11-16 Wed 21:17 -->
|
||||
<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="#org2dd9769">1. Verificarlo probes</a>
|
||||
<li><a href="#org26f6a15">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgd43dd0f">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb15e5b3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0f51859">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8f57f87">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org6ea4750">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8beda9e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org68a7b80">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgcdb40b3">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge8ac450">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org946d520">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="#org2f36b58">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org8e3babb">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dd9769" class="outline-2">
|
||||
<h2 id="org2dd9769"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org26f6a15" class="outline-2">
|
||||
<h2 id="org26f6a15"><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-orgd43dd0f" class="outline-3">
|
||||
<h3 id="orgd43dd0f"><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-org8beda9e" class="outline-3">
|
||||
<h3 id="org8beda9e"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb15e5b3" class="outline-3">
|
||||
<h3 id="orgb15e5b3"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org68a7b80" class="outline-3">
|
||||
<h3 id="org68a7b80"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f51859" class="outline-3">
|
||||
<h3 id="org0f51859"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgcdb40b3" class="outline-3">
|
||||
<h3 id="orgcdb40b3"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f57f87" class="outline-3">
|
||||
<h3 id="org8f57f87"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orge8ac450" class="outline-3">
|
||||
<h3 id="orge8ac450"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ea4750" class="outline-3">
|
||||
<h3 id="org6ea4750"><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-org946d520" class="outline-3">
|
||||
<h3 id="org946d520"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f36b58" class="outline-2">
|
||||
<h2 id="org2f36b58"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org8e3babb" class="outline-2">
|
||||
<h2 id="org8e3babb"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 17:00</p>
|
||||
<p class="date">Created: 2022-11-16 Wed 21:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user