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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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<!-- 2023-01-30 Mon 15:27 -->
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<!-- 2023-02-14 Tue 12:35 -->
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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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@ -375,7 +375,7 @@ 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: 2023-01-30 Mon 15:27</p>
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||||
<p class="date">Created: 2023-02-14 Tue 12:35</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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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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<!-- 2023-01-30 Mon 15:27 -->
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||||
<!-- 2023-02-14 Tue 12:34 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#org9f4d891">1. Installing QMCkl</a>
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||||
<li><a href="#orgc942ff7">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga562611">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6558e5f">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgc271530">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org34e15e7">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="#org020e106">2. Using QMCkl</a></li>
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||||
<li><a href="#orgc9337ef">3. Developing in QMCkl</a>
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||||
<li><a href="#org6121bba">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgd217640">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org2b58821">3.1. Literate programming</a></li>
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||||
<li><a href="#orgd003e93">3.2. Source code editing</a></li>
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||||
<li><a href="#org5c26e23">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org9bb4840">3.4. Coding rules</a></li>
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||||
<li><a href="#org7f736a7">3.5. Design of the library</a></li>
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<li><a href="#orgc483925">3.6. Naming conventions</a></li>
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||||
<li><a href="#org8a3184b">3.7. Application programming interface</a></li>
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<li><a href="#orgf4ff37c">3.8. Global state</a></li>
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||||
<li><a href="#org9c785a2">3.9. Headers</a></li>
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||||
<li><a href="#org67a9c67">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc589cd1">3.11. High-level functions</a></li>
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||||
<li><a href="#org29cbf3e">3.12. Numerical precision</a></li>
|
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<li><a href="#org0c88058">3.13. Algorithms</a></li>
|
||||
<li><a href="#org2a8da2f">3.1. Literate programming</a></li>
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||||
<li><a href="#org07bab16">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgf188162">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org71f2cf6">3.4. Coding rules</a></li>
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||||
<li><a href="#org8a39a90">3.5. Design of the library</a></li>
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||||
<li><a href="#org6f5d9a6">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgd89abc1">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org81d4aea">3.8. Global state</a></li>
|
||||
<li><a href="#orge526c51">3.9. Headers</a></li>
|
||||
<li><a href="#orgc970aa1">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgc706767">3.11. High-level functions</a></li>
|
||||
<li><a href="#org116a3d3">3.12. Numerical precision</a></li>
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<li><a href="#org66157a7">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-org9f4d891" class="outline-2">
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||||
<h2 id="org9f4d891"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgc942ff7" class="outline-2">
|
||||
<h2 id="orgc942ff7"><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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@ -384,8 +384,8 @@ 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-orga562611" class="outline-3">
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||||
<h3 id="orga562611"><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-orgc271530" class="outline-3">
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||||
<h3 id="orgc271530"><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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@ -400,8 +400,8 @@ 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-org6558e5f" class="outline-3">
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<h3 id="org6558e5f"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org34e15e7" class="outline-3">
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||||
<h3 id="org34e15e7"><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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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org020e106" class="outline-2">
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<h2 id="org020e106"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org6121bba" class="outline-2">
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<h2 id="org6121bba"><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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@ -452,12 +452,12 @@ 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-orgc9337ef" class="outline-2">
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<h2 id="orgc9337ef"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgd217640" class="outline-2">
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<h2 id="orgd217640"><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-org2b58821" class="outline-3">
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<h3 id="org2b58821"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org2a8da2f" class="outline-3">
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||||
<h3 id="org2a8da2f"><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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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgd003e93" class="outline-3">
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<h3 id="orgd003e93"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org07bab16" class="outline-3">
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||||
<h3 id="org07bab16"><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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||||
@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org5c26e23" class="outline-3">
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<h3 id="org5c26e23"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgf188162" class="outline-3">
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<h3 id="orgf188162"><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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@ -604,8 +604,8 @@ 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-org9bb4840" class="outline-3">
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<h3 id="org9bb4840"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org71f2cf6" class="outline-3">
|
||||
<h3 id="org71f2cf6"><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
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||||
@ -625,8 +625,8 @@ 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-org7f736a7" class="outline-3">
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||||
<h3 id="org7f736a7"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org8a39a90" class="outline-3">
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||||
<h3 id="org8a39a90"><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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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgc483925" class="outline-3">
|
||||
<h3 id="orgc483925"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org6f5d9a6" class="outline-3">
|
||||
<h3 id="org6f5d9a6"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ 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-org8a3184b" class="outline-3">
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||||
<h3 id="org8a3184b"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgd89abc1" class="outline-3">
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||||
<h3 id="orgd89abc1"><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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@ -692,15 +692,15 @@ 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-orgf4ff37c" class="outline-3">
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||||
<h3 id="orgf4ff37c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org81d4aea" class="outline-3">
|
||||
<h3 id="org81d4aea"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<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="orgc9499ae">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org0d1fe5f">=context=</a> contains the global
|
||||
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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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
<div id="outline-container-org9c785a2" class="outline-3">
|
||||
<h3 id="org9c785a2"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orge526c51" class="outline-3">
|
||||
<h3 id="orge526c51"><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
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67a9c67" class="outline-3">
|
||||
<h3 id="org67a9c67"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgc970aa1" class="outline-3">
|
||||
<h3 id="orgc970aa1"><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
|
||||
@ -813,14 +813,14 @@ 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="#orgc9499ae"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org0d1fe5f"><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-orgc589cd1" class="outline-3">
|
||||
<h3 id="orgc589cd1"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgc706767" class="outline-3">
|
||||
<h3 id="orgc706767"><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.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29cbf3e" class="outline-3">
|
||||
<h3 id="org29cbf3e"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org116a3d3" class="outline-3">
|
||||
<h3 id="org116a3d3"><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
|
||||
@ -841,7 +841,7 @@ 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="#orgc9499ae"><code>context</code></a> variable.
|
||||
specified in the <a href="#org0d1fe5f"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c88058" class="outline-3">
|
||||
<h3 id="org0c88058"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org66157a7" class="outline-3">
|
||||
<h3 id="org66157a7"><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
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<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>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9bde18c">1. Introduction</a></li>
|
||||
<li><a href="#orgfa6b543">2. Context</a>
|
||||
<li><a href="#org58acc27">1. Introduction</a></li>
|
||||
<li><a href="#org4e6dc93">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6a29a59">2.1. Constant data</a>
|
||||
<li><a href="#org7b9cb0d">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org9a35ad0">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org8a9bbe9">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7831c7">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd0ca8d8">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbfb0c9d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4e9d7ea">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69c030c">2.1.2. Access functions</a>
|
||||
<li><a href="#orge973f59">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd243204">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org8223563">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf175efb">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgaa33d4f">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org14f6c5f">2.2. Computed data</a>
|
||||
<li><a href="#org62f1c62">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org484eb30">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgfc55282">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9d6642a">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgc70e46c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd1e7b62">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org63f8d84">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3651632">3. Radial part</a>
|
||||
<li><a href="#org0524700">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgd29d719">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6a8e4f7">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgc31c31a">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org4807a86">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5c6461e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge8b36ce">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org811ac59">4. Polynomial part</a>
|
||||
<li><a href="#org2951d3a">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3bc1fee">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd85951c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgfc9361f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org850eae6">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3535cd7">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org63a6ae8">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2a986d">5.1. Values only</a>
|
||||
<li><a href="#org2910125">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org89ad96e">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9bfb7c9">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgade22d1">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org76d2a3c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge2742e9">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org88f257c">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf2e401">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orge2f64cc">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgde6837d">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga6a75ef">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org244deb2">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgf78ba86">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3e1be0f">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org7b9a978">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bde18c" class="outline-2">
|
||||
<h2 id="org9bde18c"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org58acc27" class="outline-2">
|
||||
<h2 id="org58acc27"><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
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa6b543" class="outline-2">
|
||||
<h2 id="orgfa6b543"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4e6dc93" class="outline-2">
|
||||
<h2 id="org4e6dc93"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6a29a59" class="outline-3">
|
||||
<h3 id="org6a29a59"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org7b9cb0d" class="outline-3">
|
||||
<h3 id="org7b9cb0d"><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="org91525f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b467e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -649,7 +649,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org958e7e4"><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="orga188006"><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>,
|
||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgaeac206"><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="org7de328a"><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>);
|
||||
|
||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a35ad0" class="outline-4">
|
||||
<h4 id="org9a35ad0"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org8a9bbe9" class="outline-4">
|
||||
<h4 id="org8a9bbe9"><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="#orgfa6b543">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4e6dc93">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7831c7" class="outline-5">
|
||||
<h5 id="orgd7831c7"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgbfb0c9d" class="outline-5">
|
||||
<h5 id="orgbfb0c9d"><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
|
||||
@ -858,8 +858,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0ca8d8" class="outline-5">
|
||||
<h5 id="orgd0ca8d8"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4e9d7ea" class="outline-5">
|
||||
<h5 id="org4e9d7ea"><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>
|
||||
@ -1042,17 +1042,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69c030c" class="outline-4">
|
||||
<h4 id="org69c030c"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orge973f59" class="outline-4">
|
||||
<h4 id="orge973f59"><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="#orgfa6b543">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4e6dc93">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd243204" class="outline-5">
|
||||
<h5 id="orgd243204"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf175efb" class="outline-5">
|
||||
<h5 id="orgf175efb"><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>
|
||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8223563" class="outline-5">
|
||||
<h5 id="org8223563"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgaa33d4f" class="outline-5">
|
||||
<h5 id="orgaa33d4f"><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>
|
||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14f6c5f" class="outline-3">
|
||||
<h3 id="org14f6c5f"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org62f1c62" class="outline-3">
|
||||
<h3 id="org62f1c62"><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:
|
||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org484eb30" class="outline-4">
|
||||
<h4 id="org484eb30"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgc70e46c" class="outline-4">
|
||||
<h4 id="orgc70e46c"><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
|
||||
@ -1450,8 +1450,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc55282" class="outline-4">
|
||||
<h4 id="orgfc55282"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgd1e7b62" class="outline-4">
|
||||
<h4 id="orgd1e7b62"><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:
|
||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d6642a" class="outline-4">
|
||||
<h4 id="org9d6642a"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org63f8d84" class="outline-4">
|
||||
<h4 id="org63f8d84"><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>
|
||||
@ -1495,7 +1495,7 @@ 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="#org6a8e4f7">3.2</a>.
|
||||
See section <a href="#org5c6461e">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1508,7 +1508,7 @@ See section <a href="#org6a8e4f7">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgc31c31a">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orge8b36ce">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#orgc31c31a">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="#org3535cd7">5</a>.
|
||||
See section <a href="#org63a6ae8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1547,7 +1547,7 @@ 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="#org3535cd7">5</a>.
|
||||
the current coordinates. See section <a href="#org63a6ae8">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3651632" class="outline-2">
|
||||
<h2 id="org3651632"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org0524700" class="outline-2">
|
||||
<h2 id="org0524700"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgd29d719" class="outline-3">
|
||||
<h3 id="orgd29d719"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org4807a86" class="outline-3">
|
||||
<h3 id="org4807a86"><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
|
||||
@ -1742,10 +1742,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a8e4f7" class="outline-3">
|
||||
<h3 id="org6a8e4f7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org5c6461e" class="outline-3">
|
||||
<h3 id="org5c6461e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orge17d2f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83e9afd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1904,10 +1904,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc31c31a" class="outline-3">
|
||||
<h3 id="orgc31c31a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orge8b36ce" class="outline-3">
|
||||
<h3 id="orge8b36ce"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org0cf857a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ceabef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2159,8 +2159,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org811ac59" class="outline-2">
|
||||
<h2 id="org811ac59"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org2951d3a" class="outline-2">
|
||||
<h2 id="org2951d3a"><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
|
||||
@ -2180,8 +2180,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bc1fee" class="outline-3">
|
||||
<h3 id="org3bc1fee"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgfc9361f" class="outline-3">
|
||||
<h3 id="orgfc9361f"><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>
|
||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgc9a6c55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3737830" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2331,8 +2331,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd85951c" class="outline-3">
|
||||
<h3 id="orgd85951c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org850eae6" class="outline-3">
|
||||
<h3 id="org850eae6"><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 \(\mathbf{R}_i\)
|
||||
@ -2377,7 +2377,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orge1f034a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c3387c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3535cd7" class="outline-2">
|
||||
<h2 id="org3535cd7"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org63a6ae8" class="outline-2">
|
||||
<h2 id="org63a6ae8"><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-orgc2a986d" class="outline-3">
|
||||
<h3 id="orgc2a986d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org2910125" class="outline-3">
|
||||
<h3 id="org2910125"><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-org89ad96e" class="outline-4">
|
||||
<h4 id="org89ad96e"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org76d2a3c" class="outline-4">
|
||||
<h4 id="org76d2a3c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org9dbc7ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga201a70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bfb7c9" class="outline-4">
|
||||
<h4 id="org9bfb7c9"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orge2742e9" class="outline-4">
|
||||
<h4 id="orge2742e9"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org974fa2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4affdb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgade22d1" class="outline-4">
|
||||
<h4 id="orgade22d1"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org88f257c" class="outline-4">
|
||||
<h4 id="org88f257c"><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> (
|
||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf2e401" class="outline-3">
|
||||
<h3 id="orgcf2e401"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orge2f64cc" class="outline-3">
|
||||
<h3 id="orge2f64cc"><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-orgde6837d" class="outline-4">
|
||||
<h4 id="orgde6837d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgf78ba86" class="outline-4">
|
||||
<h4 id="orgf78ba86"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org7782707" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org375dbfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6a75ef" class="outline-4">
|
||||
<h4 id="orga6a75ef"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3e1be0f" class="outline-4">
|
||||
<h4 id="org3e1be0f"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org94c2266" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1cf8ad4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org244deb2" class="outline-4">
|
||||
<h4 id="org244deb2"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7b9a978" class="outline-4">
|
||||
<h4 id="org7b9a978"><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> (
|
||||
@ -4101,7 +4101,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgaddfb99">-</a></li>
|
||||
<li><a href="#orgbfb4936">1. Data types</a>
|
||||
<li><a href="#org742ba81">-</a></li>
|
||||
<li><a href="#orgc5f8405">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgac34d06">1.1. Vector</a></li>
|
||||
<li><a href="#org011c883">1.2. Matrix</a></li>
|
||||
<li><a href="#org5767fc1">1.3. Tensor</a></li>
|
||||
<li><a href="#org5c649d7">1.4. Reshaping</a>
|
||||
<li><a href="#orgc4904e1">1.1. Vector</a></li>
|
||||
<li><a href="#org483358b">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdad6daf">1.3. Tensor</a></li>
|
||||
<li><a href="#orgeeb3739">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfd3ea0">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5740e29">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4e337a1">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org46e65b6">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org35816d6">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc88311a">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgbfc0702">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orge7d7a27">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org62b8128">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgfb8cd88">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org47a2b31">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgabd1568">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdd8e06">1.5. Access macros</a></li>
|
||||
<li><a href="#org50a7dc4">1.6. Set all elements</a>
|
||||
<li><a href="#org3775f08">1.5. Access macros</a></li>
|
||||
<li><a href="#org3ea8dd6">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org30e58bc">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2a0f995">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8cfc25c">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgbf37ac0">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge314a61">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org4b6ce56">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dfeef9">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orge77c863">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fccfaf">2. Matrix operations</a>
|
||||
<li><a href="#org8fbef81">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3e9d4ff">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7d3c4dd">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org3282ff2">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1d71d82">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org091bba8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org6b8ce25">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb96104a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org45cd825">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgf3b6348">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org59edbac">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2cfb749">2.5.1. C interface</a></li>
|
||||
<li><a href="#org3e79e07">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5351948">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org61982a8">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaddfb99" class="outline-2">
|
||||
<h2 id="orgaddfb99">-</h2>
|
||||
<div class="outline-text-2" id="text-orgaddfb99">
|
||||
<div id="outline-container-org742ba81" class="outline-2">
|
||||
<h2 id="org742ba81">-</h2>
|
||||
<div class="outline-text-2" id="text-org742ba81">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfb4936" class="outline-2">
|
||||
<h2 id="orgbfb4936"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgc5f8405" class="outline-2">
|
||||
<h2 id="orgc5f8405"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgac34d06" class="outline-3">
|
||||
<h3 id="orgac34d06"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgc4904e1" class="outline-3">
|
||||
<h3 id="orgc4904e1"><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">
|
||||
|
||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org011c883" class="outline-3">
|
||||
<h3 id="org011c883"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org483358b" class="outline-3">
|
||||
<h3 id="org483358b"><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">
|
||||
|
||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5767fc1" class="outline-3">
|
||||
<h3 id="org5767fc1"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgdad6daf" class="outline-3">
|
||||
<h3 id="orgdad6daf"><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">
|
||||
|
||||
@ -595,16 +595,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c649d7" class="outline-3">
|
||||
<h3 id="org5c649d7"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgeeb3739" class="outline-3">
|
||||
<h3 id="orgeeb3739"><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-orgbfd3ea0" class="outline-4">
|
||||
<h4 id="orgbfd3ea0"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgbfc0702" class="outline-4">
|
||||
<h4 id="orgbfc0702"><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>
|
||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5740e29" class="outline-4">
|
||||
<h4 id="org5740e29"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orge7d7a27" class="outline-4">
|
||||
<h4 id="orge7d7a27"><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>
|
||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e337a1" class="outline-4">
|
||||
<h4 id="org4e337a1"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org62b8128" class="outline-4">
|
||||
<h4 id="org62b8128"><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>
|
||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46e65b6" class="outline-4">
|
||||
<h4 id="org46e65b6"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgfb8cd88" class="outline-4">
|
||||
<h4 id="orgfb8cd88"><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>
|
||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35816d6" class="outline-4">
|
||||
<h4 id="org35816d6"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org47a2b31" class="outline-4">
|
||||
<h4 id="org47a2b31"><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>
|
||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc88311a" class="outline-4">
|
||||
<h4 id="orgc88311a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgabd1568" class="outline-4">
|
||||
<h4 id="orgabd1568"><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>
|
||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdd8e06" class="outline-3">
|
||||
<h3 id="orgbdd8e06"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org3775f08" class="outline-3">
|
||||
<h3 id="org3775f08"><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
|
||||
@ -727,12 +727,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50a7dc4" class="outline-3">
|
||||
<h3 id="org50a7dc4"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org3ea8dd6" class="outline-3">
|
||||
<h3 id="org3ea8dd6"><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-org30e58bc" class="outline-4">
|
||||
<h4 id="org30e58bc"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgbf37ac0" class="outline-4">
|
||||
<h4 id="orgbf37ac0"><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>
|
||||
@ -742,8 +742,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a0f995" class="outline-4">
|
||||
<h4 id="org2a0f995"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orge314a61" class="outline-4">
|
||||
<h4 id="orge314a61"><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>
|
||||
@ -753,8 +753,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cfc25c" class="outline-4">
|
||||
<h4 id="org8cfc25c"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org4b6ce56" class="outline-4">
|
||||
<h4 id="org4b6ce56"><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>
|
||||
@ -765,8 +765,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dfeef9" class="outline-3">
|
||||
<h3 id="org1dfeef9"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orge77c863" class="outline-3">
|
||||
<h3 id="orge77c863"><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>
|
||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fccfaf" class="outline-2">
|
||||
<h2 id="org0fccfaf"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org8fbef81" class="outline-2">
|
||||
<h2 id="org8fbef81"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3e9d4ff" class="outline-3">
|
||||
<h3 id="org3e9d4ff"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org6b8ce25" class="outline-3">
|
||||
<h3 id="org6b8ce25"><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:
|
||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orga6d7ed3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org763e155" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1025,8 +1025,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d3c4dd" class="outline-3">
|
||||
<h3 id="org7d3c4dd"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb96104a" class="outline-3">
|
||||
<h3 id="orgb96104a"><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>
|
||||
@ -1035,7 +1035,7 @@ 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="orgd5a23ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2661608" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1221,8 +1221,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3282ff2" class="outline-3">
|
||||
<h3 id="org3282ff2"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org45cd825" class="outline-3">
|
||||
<h3 id="org45cd825"><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:
|
||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org8b51291" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab8696b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d71d82" class="outline-3">
|
||||
<h3 id="org1d71d82"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgf3b6348" class="outline-3">
|
||||
<h3 id="orgf3b6348"><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
|
||||
@ -1347,7 +1347,7 @@ 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="orgb850abc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1ad91f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org091bba8" class="outline-3">
|
||||
<h3 id="org091bba8"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org59edbac" class="outline-3">
|
||||
<h3 id="org59edbac"><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>
|
||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org6a2e646" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7f0e99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cfb749" class="outline-4">
|
||||
<h4 id="org2cfb749"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org3e79e07" class="outline-4">
|
||||
<h4 id="org3e79e07"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5351948" class="outline-3">
|
||||
<h3 id="org5351948"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org61982a8" class="outline-3">
|
||||
<h3 id="org61982a8"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1745,7 +1745,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6aaf8a0">1. Context handling</a>
|
||||
<li><a href="#org6683d5f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1eeb9bd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd93aff2">1.2. Creation</a></li>
|
||||
<li><a href="#org1a7ae89">1.3. Locking</a></li>
|
||||
<li><a href="#org442edaf">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org49ae26e">1.5. Destroy</a></li>
|
||||
<li><a href="#org17ad9d0">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ef06c0">1.2. Creation</a></li>
|
||||
<li><a href="#org27a8921">1.3. Locking</a></li>
|
||||
<li><a href="#org83e86b2">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3be713c">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aaf8a0" class="outline-2">
|
||||
<h2 id="org6aaf8a0"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6683d5f" class="outline-2">
|
||||
<h2 id="org6683d5f"><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,
|
||||
@ -351,7 +351,7 @@ 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="orgb5909a7"><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="org25a6640"><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>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1eeb9bd" class="outline-3">
|
||||
<h3 id="org1eeb9bd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org17ad9d0" class="outline-3">
|
||||
<h3 id="org17ad9d0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ 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="#orgd93aff2"><code>qmckl_context_create</code></a> <a href="#org49ae26e"><code>qmckl_context_destroy</code></a> and <a href="#org442edaf"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org9ef06c0"><code>qmckl_context_create</code></a> <a href="#org3be713c"><code>qmckl_context_destroy</code></a> and <a href="#org83e86b2"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd93aff2" class="outline-3">
|
||||
<h3 id="orgd93aff2"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org9ef06c0" class="outline-3">
|
||||
<h3 id="org9ef06c0"><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.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1a7ae89" class="outline-3">
|
||||
<h3 id="org1a7ae89"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org27a8921" class="outline-3">
|
||||
<h3 id="org27a8921"><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
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org442edaf" class="outline-3">
|
||||
<h3 id="org442edaf"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org83e86b2" class="outline-3">
|
||||
<h3 id="org83e86b2"><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
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org49ae26e" class="outline-3">
|
||||
<h3 id="org49ae26e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org3be713c" class="outline-3">
|
||||
<h3 id="org3be713c"><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.
|
||||
@ -490,7 +490,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org42d6a53">1. Context</a>
|
||||
<li><a href="#org65a9dcb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0caa6df">1.1. Data structure</a></li>
|
||||
<li><a href="#orge93b3e0">1.2. Access functions</a></li>
|
||||
<li><a href="#org33942ae">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc82a7bb">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbd53475">1.5. Test</a></li>
|
||||
<li><a href="#org2b3481f">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b4979c">1.2. Access functions</a></li>
|
||||
<li><a href="#org8959d2c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgae74484">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgdc11beb">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org284c70a">2. Computation</a>
|
||||
<li><a href="#orge4932fd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9df21c6">2.1. Determinant matrix</a>
|
||||
<li><a href="#org7d1d5c3">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgab0f696">2.1.1. Get</a></li>
|
||||
<li><a href="#orgecb3a11">2.1.2. Provide</a></li>
|
||||
<li><a href="#org494b0fa">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org6a9839e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4b7c993">2.1.5. Test</a></li>
|
||||
<li><a href="#org0ca7644">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb2d560b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8107769">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf7f7922">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5ed2f2e">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9eca298">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgab6de67">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org1f8ca3f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcfece1d">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga3cf1f3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbfba093">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4536eab">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc838379">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5085241">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org8ab5e4b">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42d6a53" class="outline-2">
|
||||
<h2 id="org42d6a53"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org65a9dcb" class="outline-2">
|
||||
<h2 id="org65a9dcb"><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:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0caa6df" class="outline-3">
|
||||
<h3 id="org0caa6df"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2b3481f" class="outline-3">
|
||||
<h3 id="org2b3481f"><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> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge93b3e0" class="outline-3">
|
||||
<h3 id="orge93b3e0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7b4979c" class="outline-3">
|
||||
<h3 id="org7b4979c"><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
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33942ae" class="outline-3">
|
||||
<h3 id="org33942ae"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8959d2c" class="outline-3">
|
||||
<h3 id="org8959d2c"><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
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc82a7bb" class="outline-3">
|
||||
<h3 id="orgc82a7bb"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgae74484" class="outline-3">
|
||||
<h3 id="orgae74484"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgbd53475" class="outline-3">
|
||||
<h3 id="orgbd53475"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgdc11beb" class="outline-3">
|
||||
<h3 id="orgdc11beb"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org284c70a" class="outline-2">
|
||||
<h2 id="org284c70a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge4932fd" class="outline-2">
|
||||
<h2 id="orge4932fd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9df21c6" class="outline-3">
|
||||
<h3 id="org9df21c6"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org7d1d5c3" class="outline-3">
|
||||
<h3 id="org7d1d5c3"><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-orgab0f696" class="outline-4">
|
||||
<h4 id="orgab0f696"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0ca7644" class="outline-4">
|
||||
<h4 id="org0ca7644"><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>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecb3a11" class="outline-4">
|
||||
<h4 id="orgecb3a11"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb2d560b" class="outline-4">
|
||||
<h4 id="orgb2d560b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org494b0fa" class="outline-4">
|
||||
<h4 id="org494b0fa"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8107769" class="outline-4">
|
||||
<h4 id="org8107769"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4bae0fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c4dd8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a9839e" class="outline-4">
|
||||
<h4 id="org6a9839e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgf7f7922" class="outline-4">
|
||||
<h4 id="orgf7f7922"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgd3b68b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85d9693" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b7c993" class="outline-4">
|
||||
<h4 id="org4b7c993"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org5ed2f2e" class="outline-4">
|
||||
<h4 id="org5ed2f2e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eca298" class="outline-3">
|
||||
<h3 id="org9eca298"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgab6de67" class="outline-3">
|
||||
<h3 id="orgab6de67"><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-org1f8ca3f" class="outline-4">
|
||||
<h4 id="org1f8ca3f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4536eab" class="outline-4">
|
||||
<h4 id="org4536eab"><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>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfece1d" class="outline-4">
|
||||
<h4 id="orgcfece1d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc838379" class="outline-4">
|
||||
<h4 id="orgc838379"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3cf1f3" class="outline-4">
|
||||
<h4 id="orga3cf1f3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5085241" class="outline-4">
|
||||
<h4 id="org5085241"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org11a602b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b5d4eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfba093" class="outline-4">
|
||||
<h4 id="orgbfba093"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8ab5e4b" class="outline-4">
|
||||
<h4 id="org8ab5e4b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org08d511a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbca2550" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org89bb2f1">1. Squared distance</a>
|
||||
<li><a href="#org79192b6">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org54e521a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org0bae82c">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1bde6dd">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgcd7ee68">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cf0876">2. Distance</a>
|
||||
<li><a href="#orgc6f5c3b">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgaff893d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgd93f6c9">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org515ddf7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5edb531">2.1.2. C header</a></li>
|
||||
<li><a href="#orge47a3b0">2.1.3. Source</a></li>
|
||||
<li><a href="#org524d5bb">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgb7f5204">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge621134">2.1.2. C header</a></li>
|
||||
<li><a href="#orga64cc80">2.1.3. Source</a></li>
|
||||
<li><a href="#orge22f680">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8884289">3. Rescaled Distance</a>
|
||||
<li><a href="#org1d37309">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0cd2990">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org198f11f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0c65b2a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgefc723a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf0f5eaf">3.1.3. Source</a></li>
|
||||
<li><a href="#org6d84c6b">3.1.4. Performance</a></li>
|
||||
<li><a href="#org71b267f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org24df8c3">3.1.2. C header</a></li>
|
||||
<li><a href="#org886cbce">3.1.3. Source</a></li>
|
||||
<li><a href="#org28a7e05">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org189abbf">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgca2f2f1">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1782fb1">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgb1c19fe">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89bb2f1" class="outline-2">
|
||||
<h2 id="org89bb2f1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org79192b6" class="outline-2">
|
||||
<h2 id="org79192b6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org54e521a" class="outline-3">
|
||||
<h3 id="org54e521a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org0bae82c" class="outline-3">
|
||||
<h3 id="org0bae82c"><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
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org03409e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b06299" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bde6dd" class="outline-4">
|
||||
<h4 id="org1bde6dd"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgcd7ee68" class="outline-4">
|
||||
<h4 id="orgcd7ee68"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8cf0876" class="outline-2">
|
||||
<h2 id="org8cf0876"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgc6f5c3b" class="outline-2">
|
||||
<h2 id="orgc6f5c3b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaff893d" class="outline-3">
|
||||
<h3 id="orgaff893d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgd93f6c9" class="outline-3">
|
||||
<h3 id="orgd93f6c9"><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
|
||||
@ -706,7 +706,7 @@ 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="org351002b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88d851c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org515ddf7" class="outline-4">
|
||||
<h4 id="org515ddf7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb7f5204" class="outline-4">
|
||||
<h4 id="orgb7f5204"><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>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5edb531" class="outline-4">
|
||||
<h4 id="org5edb531"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge621134" class="outline-4">
|
||||
<h4 id="orge621134"><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> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge47a3b0" class="outline-4">
|
||||
<h4 id="orge47a3b0"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga64cc80" class="outline-4">
|
||||
<h4 id="orga64cc80"><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>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org524d5bb" class="outline-4">
|
||||
<h4 id="org524d5bb"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge22f680" class="outline-4">
|
||||
<h4 id="orge22f680"><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.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8884289" class="outline-2">
|
||||
<h2 id="org8884289"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org1d37309" class="outline-2">
|
||||
<h2 id="org1d37309"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0cd2990" class="outline-3">
|
||||
<h3 id="org0cd2990"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org198f11f" class="outline-3">
|
||||
<h3 id="org198f11f"><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
|
||||
@ -1049,7 +1049,7 @@ 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="org5db7a63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89ae28c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c65b2a" class="outline-4">
|
||||
<h4 id="org0c65b2a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org71b267f" class="outline-4">
|
||||
<h4 id="org71b267f"><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>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefc723a" class="outline-4">
|
||||
<h4 id="orgefc723a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org24df8c3" class="outline-4">
|
||||
<h4 id="org24df8c3"><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> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0f5eaf" class="outline-4">
|
||||
<h4 id="orgf0f5eaf"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org886cbce" class="outline-4">
|
||||
<h4 id="org886cbce"><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>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d84c6b" class="outline-4">
|
||||
<h4 id="org6d84c6b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org28a7e05" class="outline-4">
|
||||
<h4 id="org28a7e05"><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.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org189abbf" class="outline-2">
|
||||
<h2 id="org189abbf"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgca2f2f1" class="outline-2">
|
||||
<h2 id="orgca2f2f1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1782fb1" class="outline-3">
|
||||
<h3 id="org1782fb1"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgb1c19fe" class="outline-3">
|
||||
<h3 id="orgb1c19fe"><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
|
||||
@ -1451,7 +1451,7 @@ 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="orge3c3013" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a4f60a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbb99597">1. Context</a>
|
||||
<li><a href="#orgf7dbdf1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org37192b5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc80a58b">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org46e8fbd">1.3. Access functions</a>
|
||||
<li><a href="#org4c4877c">1.1. Data structure</a></li>
|
||||
<li><a href="#orga2126e8">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org00addbc">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2269bc">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org696bccc">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org4e00089">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org57c2bd8">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc2a81c4">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org81acfb1">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcfc4ba">1.4. Test</a></li>
|
||||
<li><a href="#orgc62ca8c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f1997f">2. Computation</a>
|
||||
<li><a href="#org4381733">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6d9fc8">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgeaab38f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org558568f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb39aa21">2.1.2. Compute</a></li>
|
||||
<li><a href="#org600a39b">2.1.3. Test</a></li>
|
||||
<li><a href="#org23dcd67">2.1.1. Get</a></li>
|
||||
<li><a href="#org94eaef5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc127e74">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org731ebba">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgaa2b59e">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org3746e9b">2.2.1. Get</a></li>
|
||||
<li><a href="#org94365c8">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf9e0b6d">2.2.3. Test</a></li>
|
||||
<li><a href="#orgc40221d">2.2.1. Get</a></li>
|
||||
<li><a href="#orge57b971">2.2.2. Compute</a></li>
|
||||
<li><a href="#org47975f5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d2d379">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgaf5d302">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org259fd50">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd61b96b">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfdb6655">2.3.3. Test</a></li>
|
||||
<li><a href="#orga872d67">2.3.1. Get</a></li>
|
||||
<li><a href="#org224682c">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9cee332">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78820d2">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org9a7111c">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1238a57">2.4.1. Get</a></li>
|
||||
<li><a href="#org7214c72">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2c1e5f1">2.4.3. Test</a></li>
|
||||
<li><a href="#org8b97d0b">2.4.1. Get</a></li>
|
||||
<li><a href="#org280b533">2.4.2. Compute</a></li>
|
||||
<li><a href="#orge03b976">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5063866">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org2567fa1">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb99597" class="outline-2">
|
||||
<h2 id="orgbb99597"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf7dbdf1" class="outline-2">
|
||||
<h2 id="orgf7dbdf1"><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:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37192b5" class="outline-3">
|
||||
<h3 id="org37192b5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4c4877c" class="outline-3">
|
||||
<h3 id="org4c4877c"><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">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc80a58b" class="outline-3">
|
||||
<h3 id="orgc80a58b"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga2126e8" class="outline-3">
|
||||
<h3 id="orga2126e8"><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
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46e8fbd" class="outline-3">
|
||||
<h3 id="org46e8fbd"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org00addbc" class="outline-3">
|
||||
<h3 id="org00addbc"><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
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2269bc" class="outline-4">
|
||||
<h4 id="orgf2269bc"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org57c2bd8" class="outline-4">
|
||||
<h4 id="org57c2bd8"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org696bccc" class="outline-4">
|
||||
<h4 id="org696bccc"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc2a81c4" class="outline-4">
|
||||
<h4 id="orgc2a81c4"><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
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e00089" class="outline-4">
|
||||
<h4 id="org4e00089"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org81acfb1" class="outline-4">
|
||||
<h4 id="org81acfb1"><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
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcfc4ba" class="outline-3">
|
||||
<h3 id="orgdcfc4ba"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc62ca8c" class="outline-3">
|
||||
<h3 id="orgc62ca8c"><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> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f1997f" class="outline-2">
|
||||
<h2 id="org5f1997f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4381733" class="outline-2">
|
||||
<h2 id="org4381733"><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
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6d9fc8" class="outline-3">
|
||||
<h3 id="orgc6d9fc8"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgeaab38f" class="outline-3">
|
||||
<h3 id="orgeaab38f"><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-org558568f" class="outline-4">
|
||||
<h4 id="org558568f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org23dcd67" class="outline-4">
|
||||
<h4 id="org23dcd67"><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>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb39aa21" class="outline-4">
|
||||
<h4 id="orgb39aa21"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org94eaef5" class="outline-4">
|
||||
<h4 id="org94eaef5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga6d176f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f8f99d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org600a39b" class="outline-4">
|
||||
<h4 id="org600a39b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc127e74" class="outline-4">
|
||||
<h4 id="orgc127e74"><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>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org731ebba" class="outline-3">
|
||||
<h3 id="org731ebba"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgaa2b59e" class="outline-3">
|
||||
<h3 id="orgaa2b59e"><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
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3746e9b" class="outline-4">
|
||||
<h4 id="org3746e9b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc40221d" class="outline-4">
|
||||
<h4 id="orgc40221d"><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>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94365c8" class="outline-4">
|
||||
<h4 id="org94365c8"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge57b971" class="outline-4">
|
||||
<h4 id="orge57b971"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga0aa882" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf2b813" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9e0b6d" class="outline-4">
|
||||
<h4 id="orgf9e0b6d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org47975f5" class="outline-4">
|
||||
<h4 id="org47975f5"><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];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5d2d379" class="outline-3">
|
||||
<h3 id="org5d2d379"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgaf5d302" class="outline-3">
|
||||
<h3 id="orgaf5d302"><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-org259fd50" class="outline-4">
|
||||
<h4 id="org259fd50"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga872d67" class="outline-4">
|
||||
<h4 id="orga872d67"><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>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd61b96b" class="outline-4">
|
||||
<h4 id="orgd61b96b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org224682c" class="outline-4">
|
||||
<h4 id="org224682c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org23b404d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac77a72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdb6655" class="outline-4">
|
||||
<h4 id="orgfdb6655"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9cee332" class="outline-4">
|
||||
<h4 id="org9cee332"><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">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78820d2" class="outline-3">
|
||||
<h3 id="org78820d2"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org9a7111c" class="outline-3">
|
||||
<h3 id="org9a7111c"><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
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1238a57" class="outline-4">
|
||||
<h4 id="org1238a57"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8b97d0b" class="outline-4">
|
||||
<h4 id="org8b97d0b"><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>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7214c72" class="outline-4">
|
||||
<h4 id="org7214c72"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org280b533" class="outline-4">
|
||||
<h4 id="org280b533"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8f3b44e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d5ba5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c1e5f1" class="outline-4">
|
||||
<h4 id="org2c1e5f1"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orge03b976" class="outline-4">
|
||||
<h4 id="orge03b976"><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];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5063866" class="outline-3">
|
||||
<h3 id="org5063866"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org2567fa1" class="outline-3">
|
||||
<h3 id="org2567fa1"><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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgeb04cca">-</a></li>
|
||||
<li><a href="#org9e91123">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd8b5ea9">2. Data structure in context</a></li>
|
||||
<li><a href="#org673e8a8">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org79fafde">4. Get the error</a></li>
|
||||
<li><a href="#org54b5cf1">5. Failing</a></li>
|
||||
<li><a href="#org739f5bb">6. Last error</a>
|
||||
<li><a href="#orgf042bb1">-</a></li>
|
||||
<li><a href="#org48e1b25">1. Decoding errors</a></li>
|
||||
<li><a href="#orga4f43ca">2. Data structure in context</a></li>
|
||||
<li><a href="#orgddf4afc">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org856bc23">4. Get the error</a></li>
|
||||
<li><a href="#orga2f29b3">5. Failing</a></li>
|
||||
<li><a href="#org371e8d5">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc91bc7">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgfeda7c5">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe7653c">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgd4f9bd7">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org59dd25c">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgb398272">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb04cca" class="outline-2">
|
||||
<h2 id="orgeb04cca">-</h2>
|
||||
<div class="outline-text-2" id="text-orgeb04cca">
|
||||
<div id="outline-container-orgf042bb1" class="outline-2">
|
||||
<h2 id="orgf042bb1">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf042bb1">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ 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="org909dcc5"><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="org1f0ea0b"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgf42c317" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1909d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e91123" class="outline-2">
|
||||
<h2 id="org9e91123"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org48e1b25" class="outline-2">
|
||||
<h2 id="org48e1b25"><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
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd8b5ea9" class="outline-2">
|
||||
<h2 id="orgd8b5ea9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orga4f43ca" class="outline-2">
|
||||
<h2 id="orga4f43ca"><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
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org673e8a8" class="outline-2">
|
||||
<h2 id="org673e8a8"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgddf4afc" class="outline-2">
|
||||
<h2 id="orgddf4afc"><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>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org79fafde" class="outline-2">
|
||||
<h2 id="org79fafde"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org856bc23" class="outline-2">
|
||||
<h2 id="org856bc23"><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
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org54b5cf1" class="outline-2">
|
||||
<h2 id="org54b5cf1"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orga2f29b3" class="outline-2">
|
||||
<h2 id="orga2f29b3"><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
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org739f5bb" class="outline-2">
|
||||
<h2 id="org739f5bb"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org371e8d5" class="outline-2">
|
||||
<h2 id="org371e8d5"><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>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbc91bc7" class="outline-3">
|
||||
<h3 id="orgbc91bc7"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgfeda7c5" class="outline-3">
|
||||
<h3 id="orgfeda7c5"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe7653c" class="outline-2">
|
||||
<h2 id="orgbe7653c"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgd4f9bd7" class="outline-2">
|
||||
<h2 id="orgd4f9bd7"><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
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59dd25c" class="outline-3">
|
||||
<h3 id="org59dd25c"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgb398272" class="outline-3">
|
||||
<h3 id="orgb398272"><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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4d07cb4">1. Python</a>
|
||||
<li><a href="#org6d24cf9">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org1437c54">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org2276672">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79dfe8e">2. Fortran</a>
|
||||
<li><a href="#org9785ea1">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgcebfc34">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgadb4c03">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org3b4e136">2.1. Checking errors</a></li>
|
||||
<li><a href="#org01454cc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d07cb4" class="outline-2">
|
||||
<h2 id="org4d07cb4"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org6d24cf9" class="outline-2">
|
||||
<h2 id="org6d24cf9"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1437c54" class="outline-3">
|
||||
<h3 id="org1437c54"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org2276672" class="outline-3">
|
||||
<h3 id="org2276672"><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
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79dfe8e" class="outline-2">
|
||||
<h2 id="org79dfe8e"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org9785ea1" class="outline-2">
|
||||
<h2 id="org9785ea1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcebfc34" class="outline-3">
|
||||
<h3 id="orgcebfc34"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org3b4e136" class="outline-3">
|
||||
<h3 id="org3b4e136"><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
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orgacd78eb"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org40951c6"><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>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadb4c03" class="outline-3">
|
||||
<h3 id="orgadb4c03"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org01454cc" class="outline-3">
|
||||
<h3 id="org01454cc"><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
|
||||
@ -794,7 +794,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org35877f5">1. Context</a>
|
||||
<li><a href="#org634a9be">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1947fba">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdcf67ef">1.2. Access functions</a></li>
|
||||
<li><a href="#org593a71a">1.1. Data structure</a></li>
|
||||
<li><a href="#org5d80cd8">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a3b065">2. Computation</a>
|
||||
<li><a href="#orgee73e06">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeacb48">2.1. Kinetic energy</a>
|
||||
<li><a href="#org6e092d6">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4e18f6">2.1.1. Get</a></li>
|
||||
<li><a href="#org87a7f4f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6faddd7">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7dff5ed">2.1.4. Test</a></li>
|
||||
<li><a href="#orgf889ecc">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ca1c6b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfaaae25">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org7b13ef4">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad8f2af">2.2. Potential energy</a>
|
||||
<li><a href="#orgb71e2b8">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga789438">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd30c9a9">2.2.2. Provide</a></li>
|
||||
<li><a href="#org87fcf22">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1b59f44">2.2.4. Test</a></li>
|
||||
<li><a href="#orgccc2985">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd1c6797">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7759950">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org580d2d4">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f2fe33">2.3. Local energy</a>
|
||||
<li><a href="#org7083be2">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4d3107">2.3.1. Get</a></li>
|
||||
<li><a href="#org203fbde">2.3.2. Provide</a></li>
|
||||
<li><a href="#org0a5c813">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0b397c1">2.3.4. Test</a></li>
|
||||
<li><a href="#orgc9cdc40">2.3.1. Get</a></li>
|
||||
<li><a href="#org826a1e2">2.3.2. Provide</a></li>
|
||||
<li><a href="#org45d84e4">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org018c649">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebdcaf7">2.4. Drift vector</a>
|
||||
<li><a href="#orgc8146db">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgb21ab18">2.4.1. Get</a></li>
|
||||
<li><a href="#orge017548">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2d62df0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgd865887">2.4.4. Test</a></li>
|
||||
<li><a href="#org769165c">2.4.1. Get</a></li>
|
||||
<li><a href="#org1fd6871">2.4.2. Provide</a></li>
|
||||
<li><a href="#org2a300db">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2759616">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35877f5" class="outline-2">
|
||||
<h2 id="org35877f5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org634a9be" class="outline-2">
|
||||
<h2 id="org634a9be"><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:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1947fba" class="outline-3">
|
||||
<h3 id="org1947fba"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org593a71a" class="outline-3">
|
||||
<h3 id="org593a71a"><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> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcf67ef" class="outline-3">
|
||||
<h3 id="orgdcf67ef"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5d80cd8" class="outline-3">
|
||||
<h3 id="org5d80cd8"><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
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a3b065" class="outline-2">
|
||||
<h2 id="org7a3b065"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgee73e06" class="outline-2">
|
||||
<h2 id="orgee73e06"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbeacb48" class="outline-3">
|
||||
<h3 id="orgbeacb48"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org6e092d6" class="outline-3">
|
||||
<h3 id="org6e092d6"><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:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4e18f6" class="outline-4">
|
||||
<h4 id="orgc4e18f6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf889ecc" class="outline-4">
|
||||
<h4 id="orgf889ecc"><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>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a7f4f" class="outline-4">
|
||||
<h4 id="org87a7f4f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2ca1c6b" class="outline-4">
|
||||
<h4 id="org2ca1c6b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6faddd7" class="outline-4">
|
||||
<h4 id="org6faddd7"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgfaaae25" class="outline-4">
|
||||
<h4 id="orgfaaae25"><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="org74b53d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebf80f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dff5ed" class="outline-4">
|
||||
<h4 id="org7dff5ed"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org7b13ef4" class="outline-4">
|
||||
<h4 id="org7b13ef4"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgad8f2af" class="outline-3">
|
||||
<h3 id="orgad8f2af"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgb71e2b8" class="outline-3">
|
||||
<h3 id="orgb71e2b8"><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
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga789438" class="outline-4">
|
||||
<h4 id="orga789438"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgccc2985" class="outline-4">
|
||||
<h4 id="orgccc2985"><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>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd30c9a9" class="outline-4">
|
||||
<h4 id="orgd30c9a9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd1c6797" class="outline-4">
|
||||
<h4 id="orgd1c6797"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87fcf22" class="outline-4">
|
||||
<h4 id="org87fcf22"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org7759950" class="outline-4">
|
||||
<h4 id="org7759950"><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="org800184e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org130a669" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b59f44" class="outline-4">
|
||||
<h4 id="org1b59f44"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org580d2d4" class="outline-4">
|
||||
<h4 id="org580d2d4"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0f2fe33" class="outline-3">
|
||||
<h3 id="org0f2fe33"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org7083be2" class="outline-3">
|
||||
<h3 id="org7083be2"><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.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd4d3107" class="outline-4">
|
||||
<h4 id="orgd4d3107"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9cdc40" class="outline-4">
|
||||
<h4 id="orgc9cdc40"><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>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org203fbde" class="outline-4">
|
||||
<h4 id="org203fbde"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org826a1e2" class="outline-4">
|
||||
<h4 id="org826a1e2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a5c813" class="outline-4">
|
||||
<h4 id="org0a5c813"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org45d84e4" class="outline-4">
|
||||
<h4 id="org45d84e4"><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="orgc774d98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bea453" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b397c1" class="outline-4">
|
||||
<h4 id="org0b397c1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org018c649" class="outline-4">
|
||||
<h4 id="org018c649"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgebdcaf7" class="outline-3">
|
||||
<h3 id="orgebdcaf7"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgc8146db" class="outline-3">
|
||||
<h3 id="orgc8146db"><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
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb21ab18" class="outline-4">
|
||||
<h4 id="orgb21ab18"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org769165c" class="outline-4">
|
||||
<h4 id="org769165c"><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>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge017548" class="outline-4">
|
||||
<h4 id="orge017548"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org1fd6871" class="outline-4">
|
||||
<h4 id="org1fd6871"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d62df0" class="outline-4">
|
||||
<h4 id="org2d62df0"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org2a300db" class="outline-4">
|
||||
<h4 id="org2a300db"><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="org19d4ea4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8b9752" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd865887" class="outline-4">
|
||||
<h4 id="orgd865887"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org2759616" class="outline-4">
|
||||
<h4 id="org2759616"><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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<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>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0257dc3">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgce0c9cf">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf415986">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgc4811e0">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org1dc6090">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3fcd4a4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0c99c4a">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org7df6eed">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0257dc3" class="outline-2">
|
||||
<h2 id="org0257dc3"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1dc6090" class="outline-2">
|
||||
<h2 id="org1dc6090"><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
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce0c9cf" class="outline-2">
|
||||
<h2 id="orgce0c9cf"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org3fcd4a4" class="outline-2">
|
||||
<h2 id="org3fcd4a4"><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
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf415986" class="outline-2">
|
||||
<h2 id="orgf415986"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org0c99c4a" class="outline-2">
|
||||
<h2 id="org0c99c4a"><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
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc4811e0" class="outline-2">
|
||||
<h2 id="orgc4811e0"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org7df6eed" class="outline-2">
|
||||
<h2 id="org7df6eed"><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
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
134
qmckl_mo.html
134
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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -324,54 +324,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgadc9139">1. Context</a>
|
||||
<li><a href="#org237117b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org65c8687">1.1. Data structure</a></li>
|
||||
<li><a href="#org90261e8">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org37cdd4f">1.3. Access functions</a>
|
||||
<li><a href="#org47106be">1.1. Data structure</a></li>
|
||||
<li><a href="#orgec97197">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org601ec27">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5ce14e4">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgfd9835a">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6abf249">1.4. Update</a>
|
||||
<li><a href="#org1ce3459">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org865618d">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#orgdbb7c41">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71b29de">2. Computation</a>
|
||||
<li><a href="#org9443a9a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org24e8397">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orga8640fd">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org470c55f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdf0c8f8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3702150">2.1.3. Compute</a></li>
|
||||
<li><a href="#org8554845">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgfdb49cf">2.1.1. Get</a></li>
|
||||
<li><a href="#org45e932b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1584846">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgc0315cb">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0479b1d">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org324a59b">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2b99a00">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc011e1d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6ccfa8e">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge80a3ab">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org601274f">2.2.1. Get</a></li>
|
||||
<li><a href="#orge14d2ef">2.2.2. Provide</a></li>
|
||||
<li><a href="#org721f666">2.2.3. Compute</a></li>
|
||||
<li><a href="#org8928cc6">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc461514">2.3. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org7811562">2.3. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org9fd9349">2.3.1. Fortran interface</a></li>
|
||||
<li><a href="#orgf2ac55f">2.3.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99ff3f3">2.4. Test</a></li>
|
||||
<li><a href="#orgd9f609a">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadc9139" class="outline-2">
|
||||
<h2 id="orgadc9139"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org237117b" class="outline-2">
|
||||
<h2 id="org237117b"><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:
|
||||
@ -451,8 +451,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65c8687" class="outline-3">
|
||||
<h3 id="org65c8687"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org47106be" class="outline-3">
|
||||
<h3 id="org47106be"><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> {
|
||||
@ -504,8 +504,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90261e8" class="outline-3">
|
||||
<h3 id="org90261e8"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgec97197" class="outline-3">
|
||||
<h3 id="orgec97197"><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
|
||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37cdd4f" class="outline-3">
|
||||
<h3 id="org37cdd4f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org601ec27" class="outline-3">
|
||||
<h3 id="org601ec27"><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
|
||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ce14e4" class="outline-4">
|
||||
<h4 id="org5ce14e4"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgfd9835a" class="outline-4">
|
||||
<h4 id="orgfd9835a"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6abf249" class="outline-3">
|
||||
<h3 id="org6abf249"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org1ce3459" class="outline-3">
|
||||
<h3 id="org1ce3459"><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
|
||||
@ -566,22 +566,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org865618d" class="outline-4">
|
||||
<h4 id="org865618d"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgdbb7c41" class="outline-4">
|
||||
<h4 id="orgdbb7c41"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71b29de" class="outline-2">
|
||||
<h2 id="org71b29de"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9443a9a" class="outline-2">
|
||||
<h2 id="org9443a9a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org24e8397" class="outline-3">
|
||||
<h3 id="org24e8397"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orga8640fd" class="outline-3">
|
||||
<h3 id="orga8640fd"><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-org470c55f" class="outline-4">
|
||||
<h4 id="org470c55f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfdb49cf" class="outline-4">
|
||||
<h4 id="orgfdb49cf"><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>
|
||||
@ -605,8 +605,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf0c8f8" class="outline-4">
|
||||
<h4 id="orgdf0c8f8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org45e932b" class="outline-4">
|
||||
<h4 id="org45e932b"><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>);
|
||||
@ -691,10 +691,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3702150" class="outline-4">
|
||||
<h4 id="org3702150"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org1584846" class="outline-4">
|
||||
<h4 id="org1584846"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org0c674f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org673d3da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -868,8 +868,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8554845" class="outline-4">
|
||||
<h4 id="org8554845"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgc0315cb" class="outline-4">
|
||||
<h4 id="orgc0315cb"><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
|
||||
@ -962,12 +962,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0479b1d" class="outline-3">
|
||||
<h3 id="org0479b1d"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org324a59b" class="outline-3">
|
||||
<h3 id="org324a59b"><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-org2b99a00" class="outline-4">
|
||||
<h4 id="org2b99a00"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org601274f" class="outline-4">
|
||||
<h4 id="org601274f"><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>
|
||||
@ -991,8 +991,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc011e1d" class="outline-4">
|
||||
<h4 id="orgc011e1d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge14d2ef" class="outline-4">
|
||||
<h4 id="orge14d2ef"><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>);
|
||||
@ -1076,10 +1076,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ccfa8e" class="outline-4">
|
||||
<h4 id="org6ccfa8e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org721f666" class="outline-4">
|
||||
<h4 id="org721f666"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org8b585d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd98597" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1251,8 +1251,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge80a3ab" class="outline-4">
|
||||
<h4 id="orge80a3ab"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org8928cc6" class="outline-4">
|
||||
<h4 id="org8928cc6"><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
|
||||
@ -1398,8 +1398,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc461514" class="outline-3">
|
||||
<h3 id="orgc461514"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org7811562" class="outline-3">
|
||||
<h3 id="org7811562"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -1416,19 +1416,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fd9349" class="outline-4">
|
||||
<h4 id="org9fd9349"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgf2ac55f" class="outline-4">
|
||||
<h4 id="orgf2ac55f"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99ff3f3" class="outline-3">
|
||||
<h3 id="org99ff3f3"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgd9f609a" class="outline-3">
|
||||
<h3 id="orgd9f609a"><span class="section-number-3">2.4</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org17632cb">1. Context</a>
|
||||
<li><a href="#orgcb15dd2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7dff334">1.1. Data structure</a></li>
|
||||
<li><a href="#org65de246">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf891939">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org52ed6bb">1.4. Test</a></li>
|
||||
<li><a href="#org0515f1f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeee8aa8">1.2. Access functions</a></li>
|
||||
<li><a href="#org8af97cd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgde81ff2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb98d011">2. Computation</a>
|
||||
<li><a href="#org1cd9125">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge7d87e2">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgacd7402">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge942999">2.1.1. Get</a></li>
|
||||
<li><a href="#org702e672">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb3b1cd2">2.1.3. Test</a></li>
|
||||
<li><a href="#orged1fbb5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdcc9af3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org07afe70">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org163e5fd">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5487766">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6761c4a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbfb60e9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5c2ba3d">2.2.3. Test</a></li>
|
||||
<li><a href="#org511cfad">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc812df2">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgfb7a66e">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17632cb" class="outline-2">
|
||||
<h2 id="org17632cb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcb15dd2" class="outline-2">
|
||||
<h2 id="orgcb15dd2"><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:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dff334" class="outline-3">
|
||||
<h3 id="org7dff334"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0515f1f" class="outline-3">
|
||||
<h3 id="org0515f1f"><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> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65de246" class="outline-3">
|
||||
<h3 id="org65de246"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeee8aa8" class="outline-3">
|
||||
<h3 id="orgeee8aa8"><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
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf891939" class="outline-3">
|
||||
<h3 id="orgf891939"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8af97cd" class="outline-3">
|
||||
<h3 id="org8af97cd"><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
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52ed6bb" class="outline-3">
|
||||
<h3 id="org52ed6bb"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgde81ff2" class="outline-3">
|
||||
<h3 id="orgde81ff2"><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;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb98d011" class="outline-2">
|
||||
<h2 id="orgb98d011"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1cd9125" class="outline-2">
|
||||
<h2 id="org1cd9125"><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
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7d87e2" class="outline-3">
|
||||
<h3 id="orge7d87e2"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgacd7402" class="outline-3">
|
||||
<h3 id="orgacd7402"><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-orge942999" class="outline-4">
|
||||
<h4 id="orge942999"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orged1fbb5" class="outline-4">
|
||||
<h4 id="orged1fbb5"><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>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org702e672" class="outline-4">
|
||||
<h4 id="org702e672"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdcc9af3" class="outline-4">
|
||||
<h4 id="orgdcc9af3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org99eee53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9665f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3b1cd2" class="outline-4">
|
||||
<h4 id="orgb3b1cd2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org07afe70" class="outline-4">
|
||||
<h4 id="org07afe70"><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> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org163e5fd" class="outline-3">
|
||||
<h3 id="org163e5fd"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5487766" class="outline-3">
|
||||
<h3 id="org5487766"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6761c4a" class="outline-4">
|
||||
<h4 id="org6761c4a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org511cfad" class="outline-4">
|
||||
<h4 id="org511cfad"><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>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfb60e9" class="outline-4">
|
||||
<h4 id="orgbfb60e9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc812df2" class="outline-4">
|
||||
<h4 id="orgc812df2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org38d9952" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26cc0be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c2ba3d" class="outline-4">
|
||||
<h4 id="org5c2ba3d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgfb7a66e" class="outline-4">
|
||||
<h4 id="orgfb7a66e"><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> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf5d2249">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7f4eb7b">2. Precision</a></li>
|
||||
<li><a href="#org5ed2af0">3. Range</a></li>
|
||||
<li><a href="#orgcce4003">4. Helper functions</a></li>
|
||||
<li><a href="#org938dda5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0a1053f">2. Precision</a></li>
|
||||
<li><a href="#org5390e5f">3. Range</a></li>
|
||||
<li><a href="#org29d8e37">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5d2249" class="outline-2">
|
||||
<h2 id="orgf5d2249"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org938dda5" class="outline-2">
|
||||
<h2 id="org938dda5"><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
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org962864a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf47ded7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f4eb7b" class="outline-2">
|
||||
<h2 id="org7f4eb7b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org0a1053f" class="outline-2">
|
||||
<h2 id="org0a1053f"><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
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ed2af0" class="outline-2">
|
||||
<h2 id="org5ed2af0"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org5390e5f" class="outline-2">
|
||||
<h2 id="org5390e5f"><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
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcce4003" class="outline-2">
|
||||
<h2 id="orgcce4003"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org29d8e37" class="outline-2">
|
||||
<h2 id="org29d8e37"><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.
|
||||
@ -594,7 +594,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6bfa251">1. Context</a>
|
||||
<li><a href="#orga5f1bcf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3f4d0b6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfc66582">1.2. Access functions</a>
|
||||
<li><a href="#orgdd8cf35">1.1. Data structure</a></li>
|
||||
<li><a href="#org51346ca">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org22a28ea">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org3923641">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org1356a1f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc7a0dd7">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa60bf1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org91601c5">1.4. Test</a></li>
|
||||
<li><a href="#org87547bd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6d3c531">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bfa251" class="outline-2">
|
||||
<h2 id="org6bfa251"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga5f1bcf" class="outline-2">
|
||||
<h2 id="orga5f1bcf"><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:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f4d0b6" class="outline-3">
|
||||
<h3 id="org3f4d0b6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdd8cf35" class="outline-3">
|
||||
<h3 id="orgdd8cf35"><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> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc66582" class="outline-3">
|
||||
<h3 id="orgfc66582"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org51346ca" class="outline-3">
|
||||
<h3 id="org51346ca"><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
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22a28ea" class="outline-4">
|
||||
<h4 id="org22a28ea"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org1356a1f" class="outline-4">
|
||||
<h4 id="org1356a1f"><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.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3923641" class="outline-4">
|
||||
<h4 id="org3923641"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgc7a0dd7" class="outline-4">
|
||||
<h4 id="orgc7a0dd7"><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).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfa60bf1" class="outline-3">
|
||||
<h3 id="orgfa60bf1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org87547bd" class="outline-3">
|
||||
<h3 id="org87547bd"><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
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org91601c5" class="outline-3">
|
||||
<h3 id="org91601c5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6d3c531" class="outline-3">
|
||||
<h3 id="org6d3c531"><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> */
|
||||
@ -715,7 +715,7 @@ 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: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:28 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<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>
|
||||
@ -346,85 +346,85 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org27aa0aa">1. Headers</a></li>
|
||||
<li><a href="#orgf30dc2e">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org4acc4e8">1. Headers</a></li>
|
||||
<li><a href="#org48acf0b">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5ba3557">2.1. <code>qmckl_sherman_morrison_naive</code></a>
|
||||
<li><a href="#org3be8ad6">2.1. <code>qmckl_sherman_morrison_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6cfd2d4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org21a6cf6">2.1.2. C header</a></li>
|
||||
<li><a href="#orgc695461">2.1.3. Performance</a></li>
|
||||
<li><a href="#org1e7c2fb">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org03add53">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd3ba045">2.1.3. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae35ee4">3. Woodbury 2x2</a>
|
||||
<li><a href="#org90ecc0a">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org791e131">3.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org3941fc2">3.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga438391">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5a5f705">3.1.2. C header</a></li>
|
||||
<li><a href="#org3a24cf1">3.1.3. C source</a></li>
|
||||
<li><a href="#org8c104cc">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf630e48">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e6d252">3.1.2. C header</a></li>
|
||||
<li><a href="#org7c7e324">3.1.3. C source</a></li>
|
||||
<li><a href="#org7bb60b6">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7ecbd3">4. Woodbury 3x3</a>
|
||||
<li><a href="#org30fa431">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org41900cc">4.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org651ef38">4.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org49ef63a">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4c7f7a9">4.1.2. C header</a></li>
|
||||
<li><a href="#org0e4b653">4.1.3. C source</a></li>
|
||||
<li><a href="#org357110a">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org6dd14e5">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org23c0058">4.1.2. C header</a></li>
|
||||
<li><a href="#org2c0a917">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb9b802e">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad946c7">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgcab48ae">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8729e5">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org8b56fa0">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgda9a174">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org60bed59">5.1.2. C header</a></li>
|
||||
<li><a href="#orgd82472f">5.1.3. C source</a></li>
|
||||
<li><a href="#org6360004">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org497be13">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf7014af">5.1.2. C header</a></li>
|
||||
<li><a href="#orgb2e07aa">5.1.3. C source</a></li>
|
||||
<li><a href="#org06e3e4f">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaee2888">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org4ae3319">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf925c89">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org74035f3">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org77d74d8">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orge1a4434">6.1.2. C header</a></li>
|
||||
<li><a href="#org4ad226a">6.1.3. C source</a></li>
|
||||
<li><a href="#org1a7fa87">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgf4a0dec">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org3ea8837">6.1.2. C header</a></li>
|
||||
<li><a href="#org89b8220">6.1.3. C source</a></li>
|
||||
<li><a href="#orgba7b003">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0dc805">7. Helper Functions</a>
|
||||
<li><a href="#org1bf2a57">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org219c979">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org199a6ae">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc8000cf">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org7b7e549">7.1.2. C header</a></li>
|
||||
<li><a href="#org5687b75">7.1.3. C source</a></li>
|
||||
<li><a href="#org543eb3e">7.1.4. Performance</a></li>
|
||||
<li><a href="#org43dc581">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4613cf">7.1.2. C header</a></li>
|
||||
<li><a href="#org48b08bd">7.1.3. C source</a></li>
|
||||
<li><a href="#org02dd595">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe2594b">8. End of files</a></li>
|
||||
<li><a href="#orgaac1d31">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27aa0aa" class="outline-2">
|
||||
<h2 id="org27aa0aa"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org4acc4e8" class="outline-2">
|
||||
<h2 id="org4acc4e8"><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>
|
||||
@ -443,12 +443,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf30dc2e" class="outline-2">
|
||||
<h2 id="orgf30dc2e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org48acf0b" class="outline-2">
|
||||
<h2 id="org48acf0b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5ba3557" class="outline-3">
|
||||
<h3 id="org5ba3557"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison_naive</code></h3>
|
||||
<div id="outline-container-org3be8ad6" class="outline-3">
|
||||
<h3 id="org3be8ad6"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison_naive</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
|
||||
@ -490,7 +490,7 @@ 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="org8608b6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71ec673" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cfd2d4" class="outline-4">
|
||||
<h4 id="org6cfd2d4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1e7c2fb" class="outline-4">
|
||||
<h4 id="org1e7c2fb"><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>
|
||||
@ -585,8 +585,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21a6cf6" class="outline-4">
|
||||
<h4 id="org21a6cf6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org03add53" class="outline-4">
|
||||
<h4 id="org03add53"><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_naive</span> (
|
||||
@ -704,7 +704,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org733a739"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sherman_morrison_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org49148ce"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sherman_morrison_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -2443,8 +2443,8 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc695461" class="outline-4">
|
||||
<h4 id="orgc695461"><span class="section-number-4">2.1.3</span> Performance</h4>
|
||||
<div id="outline-container-orgd3ba045" class="outline-4">
|
||||
<h4 id="orgd3ba045"><span class="section-number-4">2.1.3</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -2456,12 +2456,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae35ee4" class="outline-2">
|
||||
<h2 id="orgae35ee4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org90ecc0a" class="outline-2">
|
||||
<h2 id="org90ecc0a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org791e131" class="outline-3">
|
||||
<h3 id="org791e131"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org3941fc2" class="outline-3">
|
||||
<h3 id="org3941fc2"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2x2</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
|
||||
@ -2485,7 +2485,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgb40445d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab2e2a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2557,8 +2557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga438391" class="outline-4">
|
||||
<h4 id="orga438391"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf630e48" class="outline-4">
|
||||
<h4 id="orgf630e48"><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>
|
||||
@ -2572,8 +2572,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a5f705" class="outline-4">
|
||||
<h4 id="org5a5f705"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8e6d252" class="outline-4">
|
||||
<h4 id="org8e6d252"><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_2x2</span> (
|
||||
@ -2590,8 +2590,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a24cf1" class="outline-4">
|
||||
<h4 id="org3a24cf1"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7c7e324" class="outline-4">
|
||||
<h4 id="org7c7e324"><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: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -2685,7 +2685,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org70adb76"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgf70602e"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -4673,8 +4673,8 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org8c104cc" class="outline-4">
|
||||
<h4 id="org8c104cc"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7bb60b6" class="outline-4">
|
||||
<h4 id="org7bb60b6"><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
|
||||
@ -4685,12 +4685,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7ecbd3" class="outline-2">
|
||||
<h2 id="orge7ecbd3"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org30fa431" class="outline-2">
|
||||
<h2 id="org30fa431"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org41900cc" class="outline-3">
|
||||
<h3 id="org41900cc"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org651ef38" class="outline-3">
|
||||
<h3 id="org651ef38"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3x3</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
|
||||
@ -4711,7 +4711,7 @@ from applying the updates to the original matrix.
|
||||
#pragma vector aligned
|
||||
</p>
|
||||
|
||||
<table id="org4d49f56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15a40c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4783,8 +4783,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49ef63a" class="outline-4">
|
||||
<h4 id="org49ef63a"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6dd14e5" class="outline-4">
|
||||
<h4 id="org6dd14e5"><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>
|
||||
@ -4798,8 +4798,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c7f7a9" class="outline-4">
|
||||
<h4 id="org4c7f7a9"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org23c0058" class="outline-4">
|
||||
<h4 id="org23c0058"><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_3x3</span> (
|
||||
@ -4816,8 +4816,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e4b653" class="outline-4">
|
||||
<h4 id="org0e4b653"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2c0a917" class="outline-4">
|
||||
<h4 id="org2c0a917"><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: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -4928,7 +4928,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org590abc3"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org2e13b76"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7333,8 +7333,8 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org357110a" class="outline-4">
|
||||
<h4 id="org357110a"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb9b802e" class="outline-4">
|
||||
<h4 id="orgb9b802e"><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
|
||||
@ -7345,12 +7345,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad946c7" class="outline-2">
|
||||
<h2 id="orgad946c7"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgcab48ae" class="outline-2">
|
||||
<h2 id="orgcab48ae"><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-orgf8729e5" class="outline-3">
|
||||
<h3 id="orgf8729e5"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org8b56fa0" class="outline-3">
|
||||
<h3 id="org8b56fa0"><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
|
||||
@ -7372,7 +7372,7 @@ 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="orgbc5be16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9e9c92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7456,8 +7456,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgda9a174" class="outline-4">
|
||||
<h4 id="orgda9a174"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org497be13" class="outline-4">
|
||||
<h4 id="org497be13"><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>
|
||||
@ -7472,8 +7472,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60bed59" class="outline-4">
|
||||
<h4 id="org60bed59"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf7014af" class="outline-4">
|
||||
<h4 id="orgf7014af"><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> (
|
||||
@ -7491,8 +7491,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd82472f" class="outline-4">
|
||||
<h4 id="orgd82472f"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb2e07aa" class="outline-4">
|
||||
<h4 id="orgb2e07aa"><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: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -7536,8 +7536,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6360004" class="outline-4">
|
||||
<h4 id="org6360004"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org06e3e4f" class="outline-4">
|
||||
<h4 id="org06e3e4f"><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.
|
||||
@ -7547,12 +7547,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaee2888" class="outline-2">
|
||||
<h2 id="orgaee2888"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org4ae3319" class="outline-2">
|
||||
<h2 id="org4ae3319"><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-orgf925c89" class="outline-3">
|
||||
<h3 id="orgf925c89"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org74035f3" class="outline-3">
|
||||
<h3 id="org74035f3"><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,
|
||||
@ -7567,7 +7567,7 @@ 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="org49f63ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe263fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7647,8 +7647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org77d74d8" class="outline-4">
|
||||
<h4 id="org77d74d8"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf4a0dec" class="outline-4">
|
||||
<h4 id="orgf4a0dec"><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>
|
||||
@ -7663,8 +7663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a4434" class="outline-4">
|
||||
<h4 id="orge1a4434"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3ea8837" class="outline-4">
|
||||
<h4 id="org3ea8837"><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> (
|
||||
@ -7682,8 +7682,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ad226a" class="outline-4">
|
||||
<h4 id="org4ad226a"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org89b8220" class="outline-4">
|
||||
<h4 id="org89b8220"><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: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -7809,8 +7809,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a7fa87" class="outline-4">
|
||||
<h4 id="org1a7fa87"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgba7b003" class="outline-4">
|
||||
<h4 id="orgba7b003"><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.
|
||||
@ -7820,8 +7820,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0dc805" class="outline-2">
|
||||
<h2 id="orgf0dc805"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org1bf2a57" class="outline-2">
|
||||
<h2 id="org1bf2a57"><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.
|
||||
@ -7829,8 +7829,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org219c979" class="outline-3">
|
||||
<h3 id="org219c979"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org199a6ae" class="outline-3">
|
||||
<h3 id="org199a6ae"><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.
|
||||
@ -7850,7 +7850,7 @@ 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="orga1c0b9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84035e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7944,8 +7944,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc8000cf" class="outline-4">
|
||||
<h4 id="orgc8000cf"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org43dc581" class="outline-4">
|
||||
<h4 id="org43dc581"><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>
|
||||
@ -7962,8 +7962,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b7e549" class="outline-4">
|
||||
<h4 id="org7b7e549"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc4613cf" class="outline-4">
|
||||
<h4 id="orgc4613cf"><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> (
|
||||
@ -7983,8 +7983,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5687b75" class="outline-4">
|
||||
<h4 id="org5687b75"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org48b08bd" class="outline-4">
|
||||
<h4 id="org48b08bd"><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: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_slagel_splitting_hpc</span>(
|
||||
@ -8065,7 +8065,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgde64282"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_slagel_splitting_</span>{Dim}(
|
||||
<pre class="src src-c" id="org93bc812"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_slagel_splitting_</span>{Dim}(
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -9898,8 +9898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org543eb3e" class="outline-4">
|
||||
<h4 id="org543eb3e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org02dd595" class="outline-4">
|
||||
<h4 id="org02dd595"><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
|
||||
@ -9910,8 +9910,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe2594b" class="outline-2">
|
||||
<h2 id="orgfe2594b"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgaac1d31" class="outline-2">
|
||||
<h2 id="orgaac1d31"><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);
|
||||
@ -9925,7 +9925,7 @@ 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: 2023-01-30 Mon 15:28</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</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>
|
||||
<!-- 2023-01-30 Mon 15:28 -->
|
||||
<!-- 2023-02-14 Tue 12:35 -->
|
||||
<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>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb64319b">1. CHBrClF</a>
|
||||
<li><a href="#org6e060f8">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org7104419">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org138c524">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3ef5649">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd25c4a4">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgab10b0e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc5eb28d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb431efa">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org04389c1">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org704b3eb">2. N2</a>
|
||||
<li><a href="#org6cecdb9">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org76d9a8b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4d05a49">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org46bcc13">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgc25f4e3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd9affa4">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgc4c9151">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb64319b" class="outline-2">
|
||||
<h2 id="orgb64319b"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6e060f8" class="outline-2">
|
||||
<h2 id="org6e060f8"><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,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7104419" class="outline-3">
|
||||
<h3 id="org7104419"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgab10b0e" class="outline-3">
|
||||
<h3 id="orgab10b0e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org138c524" class="outline-3">
|
||||
<h3 id="org138c524"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc5eb28d" class="outline-3">
|
||||
<h3 id="orgc5eb28d"><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
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ef5649" class="outline-3">
|
||||
<h3 id="org3ef5649"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb431efa" class="outline-3">
|
||||
<h3 id="orgb431efa"><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)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd25c4a4" class="outline-3">
|
||||
<h3 id="orgd25c4a4"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org04389c1" class="outline-3">
|
||||
<h3 id="org04389c1"><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.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org704b3eb" class="outline-2">
|
||||
<h2 id="org704b3eb"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org6cecdb9" class="outline-2">
|
||||
<h2 id="org6cecdb9"><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
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76d9a8b" class="outline-3">
|
||||
<h3 id="org76d9a8b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc25f4e3" class="outline-3">
|
||||
<h3 id="orgc25f4e3"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d05a49" class="outline-3">
|
||||
<h3 id="org4d05a49"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd9affa4" class="outline-3">
|
||||
<h3 id="orgd9affa4"><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.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46bcc13" class="outline-3">
|
||||
<h3 id="org46bcc13"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgc4c9151" class="outline-3">
|
||||
<h3 id="orgc4c9151"><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
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-01-30 Mon 15:28</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:35</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org82b770b">1. Local functions</a>
|
||||
<li><a href="#org46f3c8e">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfec00be">1.1. Open file</a></li>
|
||||
<li><a href="#org50c48f8">1.2. Electron</a></li>
|
||||
<li><a href="#org07ea749">1.3. Nucleus</a>
|
||||
<li><a href="#org6d014a5">1.1. Open file</a></li>
|
||||
<li><a href="#orga012b81">1.2. Electron</a></li>
|
||||
<li><a href="#org4e69cff">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orge7b6599">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org378cb8b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org125d99b">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org333dd35">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc2572c6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7b602fb">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdc5bfe">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgd38599e">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org7da4c6e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgbeed48c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org611e198">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org49c9271">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgcaa16e7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgff0f694">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4b5f2e2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5a51de9">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0c17c5e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge51edb6">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org367e48b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgec86abb">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org4fa56cc">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org8888035">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org186e972">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org81778e9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org1073602">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga0e9b09">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org72d4c20">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0c887f6">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4ee9526">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga59a3dc">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgaffbf3c">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org71826db">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd44bd51">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6cfe419">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgd769d38">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb68499d">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae4710e">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgf80a3b9">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgabb9d28">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgee8da7d">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgbe544a7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge0e6ee8">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72215b6">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org3b9b535">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94a05c0">2. Read everything</a></li>
|
||||
<li><a href="#orgc4f5bac">3. Test</a>
|
||||
<li><a href="#orga285aac">2. Read everything</a></li>
|
||||
<li><a href="#orgedfee12">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgb10eb87">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org413018f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org82ef7c6">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org2b19a61">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org8b36d5b">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org40e5058">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9efcdcf">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org14b2129">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82b770b" class="outline-2">
|
||||
<h2 id="org82b770b"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org46f3c8e" class="outline-2">
|
||||
<h2 id="org46f3c8e"><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
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfec00be" class="outline-3">
|
||||
<h3 id="orgfec00be"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org6d014a5" class="outline-3">
|
||||
<h3 id="org6d014a5"><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
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50c48f8" class="outline-3">
|
||||
<h3 id="org50c48f8"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orga012b81" class="outline-3">
|
||||
<h3 id="orga012b81"><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.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07ea749" class="outline-3">
|
||||
<h3 id="org07ea749"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org4e69cff" class="outline-3">
|
||||
<h3 id="org4e69cff"><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.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7b6599" class="outline-4">
|
||||
<h4 id="orge7b6599"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org333dd35" class="outline-4">
|
||||
<h4 id="org333dd35"><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;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org378cb8b" class="outline-4">
|
||||
<h4 id="org378cb8b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgc2572c6" class="outline-4">
|
||||
<h4 id="orgc2572c6"><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">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org125d99b" class="outline-4">
|
||||
<h4 id="org125d99b"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org7b602fb" class="outline-4">
|
||||
<h4 id="org7b602fb"><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
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdc5bfe" class="outline-3">
|
||||
<h3 id="orgcdc5bfe"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgd38599e" class="outline-3">
|
||||
<h3 id="orgd38599e"><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.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7da4c6e" class="outline-4">
|
||||
<h4 id="org7da4c6e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org186e972" class="outline-4">
|
||||
<h4 id="org186e972"><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
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeed48c" class="outline-4">
|
||||
<h4 id="orgbeed48c"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org81778e9" class="outline-4">
|
||||
<h4 id="org81778e9"><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;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org611e198" class="outline-4">
|
||||
<h4 id="org611e198"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org1073602" class="outline-4">
|
||||
<h4 id="org1073602"><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;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49c9271" class="outline-4">
|
||||
<h4 id="org49c9271"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga0e9b09" class="outline-4">
|
||||
<h4 id="orga0e9b09"><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;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaa16e7" class="outline-4">
|
||||
<h4 id="orgcaa16e7"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org72d4c20" class="outline-4">
|
||||
<h4 id="org72d4c20"><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">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff0f694" class="outline-4">
|
||||
<h4 id="orgff0f694"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org0c887f6" class="outline-4">
|
||||
<h4 id="org0c887f6"><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">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b5f2e2" class="outline-4">
|
||||
<h4 id="org4b5f2e2"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org4ee9526" class="outline-4">
|
||||
<h4 id="org4ee9526"><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">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a51de9" class="outline-4">
|
||||
<h4 id="org5a51de9"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orga59a3dc" class="outline-4">
|
||||
<h4 id="orga59a3dc"><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">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c17c5e" class="outline-4">
|
||||
<h4 id="org0c17c5e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgaffbf3c" class="outline-4">
|
||||
<h4 id="orgaffbf3c"><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">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge51edb6" class="outline-4">
|
||||
<h4 id="orge51edb6"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org71826db" class="outline-4">
|
||||
<h4 id="org71826db"><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">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org367e48b" class="outline-4">
|
||||
<h4 id="org367e48b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgd44bd51" class="outline-4">
|
||||
<h4 id="orgd44bd51"><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">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec86abb" class="outline-4">
|
||||
<h4 id="orgec86abb"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org6cfe419" class="outline-4">
|
||||
<h4 id="org6cfe419"><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">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fa56cc" class="outline-4">
|
||||
<h4 id="org4fa56cc"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgd769d38" class="outline-4">
|
||||
<h4 id="orgd769d38"><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">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8888035" class="outline-4">
|
||||
<h4 id="org8888035"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb68499d" class="outline-4">
|
||||
<h4 id="orgb68499d"><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">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgae4710e" class="outline-3">
|
||||
<h3 id="orgae4710e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf80a3b9" class="outline-3">
|
||||
<h3 id="orgf80a3b9"><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.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb9d28" class="outline-4">
|
||||
<h4 id="orgabb9d28"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgbe544a7" class="outline-4">
|
||||
<h4 id="orgbe544a7"><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;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee8da7d" class="outline-4">
|
||||
<h4 id="orgee8da7d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge0e6ee8" class="outline-4">
|
||||
<h4 id="orge0e6ee8"><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">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72215b6" class="outline-3">
|
||||
<h3 id="org72215b6"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org3b9b535" class="outline-3">
|
||||
<h3 id="org3b9b535"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org94a05c0" class="outline-2">
|
||||
<h2 id="org94a05c0"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orga285aac" class="outline-2">
|
||||
<h2 id="orga285aac"><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>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4f5bac" class="outline-2">
|
||||
<h2 id="orgc4f5bac"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgedfee12" class="outline-2">
|
||||
<h2 id="orgedfee12"><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
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb10eb87" class="outline-4">
|
||||
<h4 id="orgb10eb87"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org8b36d5b" class="outline-4">
|
||||
<h4 id="org8b36d5b"><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>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org413018f" class="outline-4">
|
||||
<h4 id="org413018f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org40e5058" class="outline-4">
|
||||
<h4 id="org40e5058"><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>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82ef7c6" class="outline-4">
|
||||
<h4 id="org82ef7c6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org9efcdcf" class="outline-4">
|
||||
<h4 id="org9efcdcf"><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>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b19a61" class="outline-4">
|
||||
<h4 id="org2b19a61"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org14b2129" class="outline-4">
|
||||
<h4 id="org14b2129"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</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>
|
||||
<!-- 2023-01-30 Mon 15:27 -->
|
||||
<!-- 2023-02-14 Tue 12:34 -->
|
||||
<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>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc6af4a9">1. Verificarlo probes</a>
|
||||
<li><a href="#org3633510">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org060cd07">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9df40e9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgbb98e14">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga148c9e">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3d09810">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf3bbed0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8c467ef">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org654991e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge5be79e">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc7b1747">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="#orgf0c72f8">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org57fa22e">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6af4a9" class="outline-2">
|
||||
<h2 id="orgc6af4a9"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org3633510" class="outline-2">
|
||||
<h2 id="org3633510"><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
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org060cd07" class="outline-3">
|
||||
<h3 id="org060cd07"><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-orgf3bbed0" class="outline-3">
|
||||
<h3 id="orgf3bbed0"><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>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9df40e9" class="outline-3">
|
||||
<h3 id="org9df40e9"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org8c467ef" class="outline-3">
|
||||
<h3 id="org8c467ef"><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>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb98e14" class="outline-3">
|
||||
<h3 id="orgbb98e14"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org654991e" class="outline-3">
|
||||
<h3 id="org654991e"><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>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga148c9e" class="outline-3">
|
||||
<h3 id="orga148c9e"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orge5be79e" class="outline-3">
|
||||
<h3 id="orge5be79e"><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>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d09810" class="outline-3">
|
||||
<h3 id="org3d09810"><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-orgc7b1747" class="outline-3">
|
||||
<h3 id="orgc7b1747"><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>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0c72f8" class="outline-2">
|
||||
<h2 id="orgf0c72f8"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org57fa22e" class="outline-2">
|
||||
<h2 id="org57fa22e"><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>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||
<p class="date">Created: 2023-02-14 Tue 12:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user