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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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<!-- 2023-09-11 Mon 15:06 -->
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<!-- 2023-09-12 Tue 09:14 -->
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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
|
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-09-11 Mon 15:06</p>
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||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-11 Mon 15:06 -->
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<!-- 2023-09-12 Tue 09:14 -->
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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>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb76e0ea">1. Installing QMCkl</a>
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||||
<li><a href="#org7166d6a">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org72c4e00">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgc97402c">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5f6038e">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org3909c95">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="#org781c717">2. Using QMCkl</a></li>
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||||
<li><a href="#org6e8edaf">3. Developing in QMCkl</a>
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||||
<li><a href="#orgadb582e">2. Using QMCkl</a></li>
|
||||
<li><a href="#org7d9b393">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org64a679c">3.1. Literate programming</a></li>
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||||
<li><a href="#orgeceefe6">3.2. Source code editing</a></li>
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||||
<li><a href="#org2a55631">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgc64357b">3.4. Coding rules</a></li>
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||||
<li><a href="#org37fd1a2">3.5. Design of the library</a></li>
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<li><a href="#org7b6e0b8">3.6. Naming conventions</a></li>
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<li><a href="#org8f7f609">3.7. Application programming interface</a></li>
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<li><a href="#org9e12393">3.8. Global state</a></li>
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||||
<li><a href="#orga2a6b25">3.9. Headers</a></li>
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||||
<li><a href="#org3cf05c4">3.10. Low-level functions</a></li>
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<li><a href="#orga968639">3.11. High-level functions</a></li>
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<li><a href="#org97d259a">3.12. Numerical precision</a></li>
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<li><a href="#org59d198d">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgba624c7">3.1. Literate programming</a></li>
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||||
<li><a href="#org943d356">3.2. Source code editing</a></li>
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||||
<li><a href="#org85df838">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgef6b6b9">3.4. Coding rules</a></li>
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||||
<li><a href="#org96841d3">3.5. Design of the library</a></li>
|
||||
<li><a href="#org77f2763">3.6. Naming conventions</a></li>
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||||
<li><a href="#org8470198">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc019108">3.8. Global state</a></li>
|
||||
<li><a href="#orgeb07d3b">3.9. Headers</a></li>
|
||||
<li><a href="#org8f21d78">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org7938410">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9b3a898">3.12. Numerical precision</a></li>
|
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<li><a href="#orgc2d8ecf">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-orgb76e0ea" class="outline-2">
|
||||
<h2 id="orgb76e0ea"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org7166d6a" class="outline-2">
|
||||
<h2 id="org7166d6a"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
|
||||
<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-org72c4e00" class="outline-3">
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<h3 id="org72c4e00"><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-org5f6038e" class="outline-3">
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<h3 id="org5f6038e"><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-orgc97402c" class="outline-3">
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<h3 id="orgc97402c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org3909c95" class="outline-3">
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||||
<h3 id="org3909c95"><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-org781c717" class="outline-2">
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<h2 id="org781c717"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgadb582e" class="outline-2">
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<h2 id="orgadb582e"><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-org6e8edaf" class="outline-2">
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||||
<h2 id="org6e8edaf"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org7d9b393" class="outline-2">
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<h2 id="org7d9b393"><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-org64a679c" class="outline-3">
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<h3 id="org64a679c"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgba624c7" class="outline-3">
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<h3 id="orgba624c7"><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-orgeceefe6" class="outline-3">
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<h3 id="orgeceefe6"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org943d356" class="outline-3">
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||||
<h3 id="org943d356"><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-org2a55631" class="outline-3">
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<h3 id="org2a55631"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org85df838" class="outline-3">
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<h3 id="org85df838"><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-orgc64357b" class="outline-3">
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||||
<h3 id="orgc64357b"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgef6b6b9" class="outline-3">
|
||||
<h3 id="orgef6b6b9"><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
|
||||
@ -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-org37fd1a2" class="outline-3">
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||||
<h3 id="org37fd1a2"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org96841d3" class="outline-3">
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||||
<h3 id="org96841d3"><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-org7b6e0b8" class="outline-3">
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||||
<h3 id="org7b6e0b8"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org77f2763" class="outline-3">
|
||||
<h3 id="org77f2763"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -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-org8f7f609" class="outline-3">
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||||
<h3 id="org8f7f609"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org8470198" class="outline-3">
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||||
<h3 id="org8470198"><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-org9e12393" class="outline-3">
|
||||
<h3 id="org9e12393"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc019108" class="outline-3">
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||||
<h3 id="orgc019108"><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="org317a7d4">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org6407cf9">=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-orga2a6b25" class="outline-3">
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||||
<h3 id="orga2a6b25"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgeb07d3b" class="outline-3">
|
||||
<h3 id="orgeb07d3b"><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-org3cf05c4" class="outline-3">
|
||||
<h3 id="org3cf05c4"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org8f21d78" class="outline-3">
|
||||
<h3 id="org8f21d78"><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="#org317a7d4"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org6407cf9"><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-orga968639" class="outline-3">
|
||||
<h3 id="orga968639"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org7938410" class="outline-3">
|
||||
<h3 id="org7938410"><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-org97d259a" class="outline-3">
|
||||
<h3 id="org97d259a"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9b3a898" class="outline-3">
|
||||
<h3 id="org9b3a898"><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="#org317a7d4"><code>context</code></a> variable.
|
||||
specified in the <a href="#org6407cf9"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59d198d" class="outline-3">
|
||||
<h3 id="org59d198d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgc2d8ecf" class="outline-3">
|
||||
<h3 id="orgc2d8ecf"><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: 2023-09-11 Mon 15:06</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org2e8f85d">1. Introduction</a></li>
|
||||
<li><a href="#org5290243">2. Context</a>
|
||||
<li><a href="#orgd8751bc">1. Introduction</a></li>
|
||||
<li><a href="#org964b669">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org580683f">2.1. Constant data</a>
|
||||
<li><a href="#org8003847">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc86a0d8">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org7af8c68">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1030139">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc5d8f24">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orged558b3">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge48b0c0">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd03e36">2.1.2. Access functions</a>
|
||||
<li><a href="#org840e8da">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org264e861">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge5269af">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org6a7620c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org95916d3">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12d962b">2.2. Computed data</a>
|
||||
<li><a href="#org518490c">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org8f6667b">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgff4f182">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org406b7b4">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgb2c0e99">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgfe45bad">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org20aa4ca">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d931fc">3. Radial part</a>
|
||||
<li><a href="#org797b690">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3f8013e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd18da65">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4c3d570">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org59d1cd5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2ae83bb">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd4edaa2">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3dba487">4. Polynomial part</a>
|
||||
<li><a href="#org74bfd1f">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7eb1702">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb6f704c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org4563494">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org18fe061">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2b3130">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6fbde64">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orga4b1060">5.1. Values only</a>
|
||||
<li><a href="#orgb955401">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org42f05da">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgbba5590">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org82534a8">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org523b4c7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org89fb2c3">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orga7c0a5e">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd010f3d">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org7f85fd1">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org99f2ebc">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org4cb29f9">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orga5f7bf4">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org900e664">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org7577844">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgc53d931">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-org2e8f85d" class="outline-2">
|
||||
<h2 id="org2e8f85d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgd8751bc" class="outline-2">
|
||||
<h2 id="orgd8751bc"><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-org5290243" class="outline-2">
|
||||
<h2 id="org5290243"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org964b669" class="outline-2">
|
||||
<h2 id="org964b669"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org580683f" class="outline-3">
|
||||
<h3 id="org580683f"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org8003847" class="outline-3">
|
||||
<h3 id="org8003847"><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="orge7b45c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfc2c7ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org8e50cb5"><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="org331a632"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgeac708b"><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="org3dabb18"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc86a0d8" class="outline-4">
|
||||
<h4 id="orgc86a0d8"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org7af8c68" class="outline-4">
|
||||
<h4 id="org7af8c68"><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="#org5290243">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org964b669">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1030139" class="outline-5">
|
||||
<h5 id="org1030139"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orged558b3" class="outline-5">
|
||||
<h5 id="orged558b3"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5d8f24" class="outline-5">
|
||||
<h5 id="orgc5d8f24"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orge48b0c0" class="outline-5">
|
||||
<h5 id="orge48b0c0"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd03e36" class="outline-4">
|
||||
<h4 id="orgdd03e36"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org840e8da" class="outline-4">
|
||||
<h4 id="org840e8da"><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="#org5290243">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org964b669">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org264e861" class="outline-5">
|
||||
<h5 id="org264e861"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org6a7620c" class="outline-5">
|
||||
<h5 id="org6a7620c"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5269af" class="outline-5">
|
||||
<h5 id="orge5269af"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org95916d3" class="outline-5">
|
||||
<h5 id="org95916d3"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12d962b" class="outline-3">
|
||||
<h3 id="org12d962b"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org518490c" class="outline-3">
|
||||
<h3 id="org518490c"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f6667b" class="outline-4">
|
||||
<h4 id="org8f6667b"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgb2c0e99" class="outline-4">
|
||||
<h4 id="orgb2c0e99"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff4f182" class="outline-4">
|
||||
<h4 id="orgff4f182"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgfe45bad" class="outline-4">
|
||||
<h4 id="orgfe45bad"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org406b7b4" class="outline-4">
|
||||
<h4 id="org406b7b4"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org20aa4ca" class="outline-4">
|
||||
<h4 id="org20aa4ca"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#orgd18da65">3.2</a>.
|
||||
See section <a href="#org2ae83bb">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#orgd18da65">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org4c3d570">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgd4edaa2">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org4c3d570">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="#orge2b3130">5</a>.
|
||||
See section <a href="#org6fbde64">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#orge2b3130">5</a>.
|
||||
the current coordinates. See section <a href="#org6fbde64">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d931fc" class="outline-2">
|
||||
<h2 id="org9d931fc"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org797b690" class="outline-2">
|
||||
<h2 id="org797b690"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3f8013e" class="outline-3">
|
||||
<h3 id="org3f8013e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org59d1cd5" class="outline-3">
|
||||
<h3 id="org59d1cd5"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd18da65" class="outline-3">
|
||||
<h3 id="orgd18da65"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org2ae83bb" class="outline-3">
|
||||
<h3 id="org2ae83bb"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org8703401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9b456d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c3d570" class="outline-3">
|
||||
<h3 id="org4c3d570"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgd4edaa2" class="outline-3">
|
||||
<h3 id="orgd4edaa2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7a4e1ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfdacd33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dba487" class="outline-2">
|
||||
<h2 id="org3dba487"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org74bfd1f" class="outline-2">
|
||||
<h2 id="org74bfd1f"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7eb1702" class="outline-3">
|
||||
<h3 id="org7eb1702"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org4563494" class="outline-3">
|
||||
<h3 id="org4563494"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgd4cd58a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e723a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6f704c" class="outline-3">
|
||||
<h3 id="orgb6f704c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org18fe061" class="outline-3">
|
||||
<h3 id="org18fe061"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgd47bf02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f1d2ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2b3130" class="outline-2">
|
||||
<h2 id="orge2b3130"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6fbde64" class="outline-2">
|
||||
<h2 id="org6fbde64"><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-orga4b1060" class="outline-3">
|
||||
<h3 id="orga4b1060"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgb955401" class="outline-3">
|
||||
<h3 id="orgb955401"><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-org42f05da" class="outline-4">
|
||||
<h4 id="org42f05da"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org523b4c7" class="outline-4">
|
||||
<h4 id="org523b4c7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org1a04aee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org040a77c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbba5590" class="outline-4">
|
||||
<h4 id="orgbba5590"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org89fb2c3" class="outline-4">
|
||||
<h4 id="org89fb2c3"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org624e675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org55a8b5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82534a8" class="outline-4">
|
||||
<h4 id="org82534a8"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orga7c0a5e" class="outline-4">
|
||||
<h4 id="orga7c0a5e"><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> (
|
||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd010f3d" class="outline-3">
|
||||
<h3 id="orgd010f3d"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org7f85fd1" class="outline-3">
|
||||
<h3 id="org7f85fd1"><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-org99f2ebc" class="outline-4">
|
||||
<h4 id="org99f2ebc"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org900e664" class="outline-4">
|
||||
<h4 id="org900e664"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org82788c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4511ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cb29f9" class="outline-4">
|
||||
<h4 id="org4cb29f9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7577844" class="outline-4">
|
||||
<h4 id="org7577844"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orga6e3262" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge64a636" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga5f7bf4" class="outline-4">
|
||||
<h4 id="orga5f7bf4"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc53d931" class="outline-4">
|
||||
<h4 id="orgc53d931"><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> (
|
||||
@ -4164,7 +4164,7 @@ 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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org69a7db8">-</a></li>
|
||||
<li><a href="#org9eaeeb4">1. Data types</a>
|
||||
<li><a href="#org9bd72c2">-</a></li>
|
||||
<li><a href="#org2fc4507">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org65f8064">1.1. Vector</a></li>
|
||||
<li><a href="#orgc8ca005">1.2. Matrix</a></li>
|
||||
<li><a href="#orgdae9e50">1.3. Tensor</a></li>
|
||||
<li><a href="#org4094b3d">1.4. Reshaping</a>
|
||||
<li><a href="#org05ee44f">1.1. Vector</a></li>
|
||||
<li><a href="#org4c55319">1.2. Matrix</a></li>
|
||||
<li><a href="#org5169b54">1.3. Tensor</a></li>
|
||||
<li><a href="#org407efce">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgac729f0">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0357997">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org9b60802">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org9e8588f">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org4c264e3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9e1ac70">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgb36aa89">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org62c7fd6">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd67b32b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgdc1dd1b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9993bf0">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org013dd22">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9603155">1.5. Access macros</a></li>
|
||||
<li><a href="#org8332e64">1.6. Set all elements</a>
|
||||
<li><a href="#org6aa4746">1.5. Access macros</a></li>
|
||||
<li><a href="#org556f091">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgca0ee14">1.6.1. Vector</a></li>
|
||||
<li><a href="#orge861656">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org19f5b05">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org3bd96b7">1.6.1. Vector</a></li>
|
||||
<li><a href="#org90fdc41">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgf57aab2">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2af0371">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgf15ef8e">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org0d6ae32">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org57f8ca9">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0791c52">2. Matrix operations</a>
|
||||
<li><a href="#org324d26e">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org4c26bd0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6c6f21f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgefa40b9">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6123045">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgeaf724e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org764a8c7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9f69a60">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org5c9fae9">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5f1438e">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgda309e8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0ebc083">2.5.1. C interface</a></li>
|
||||
<li><a href="#org10b5051">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org852856a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org4e2f717">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7991b53">3. Utilities</a></li>
|
||||
<li><a href="#org207cbcb">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69a7db8" class="outline-2">
|
||||
<h2 id="org69a7db8">-</h2>
|
||||
<div class="outline-text-2" id="text-org69a7db8">
|
||||
<div id="outline-container-org9bd72c2" class="outline-2">
|
||||
<h2 id="org9bd72c2">-</h2>
|
||||
<div class="outline-text-2" id="text-org9bd72c2">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eaeeb4" class="outline-2">
|
||||
<h2 id="org9eaeeb4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2fc4507" class="outline-2">
|
||||
<h2 id="org2fc4507"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org65f8064" class="outline-3">
|
||||
<h3 id="org65f8064"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org05ee44f" class="outline-3">
|
||||
<h3 id="org05ee44f"><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">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ca005" class="outline-3">
|
||||
<h3 id="orgc8ca005"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org4c55319" class="outline-3">
|
||||
<h3 id="org4c55319"><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">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdae9e50" class="outline-3">
|
||||
<h3 id="orgdae9e50"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org5169b54" class="outline-3">
|
||||
<h3 id="org5169b54"><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">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4094b3d" class="outline-3">
|
||||
<h3 id="org4094b3d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org407efce" class="outline-3">
|
||||
<h3 id="org407efce"><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-orgac729f0" class="outline-4">
|
||||
<h4 id="orgac729f0"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgb36aa89" class="outline-4">
|
||||
<h4 id="orgb36aa89"><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>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0357997" class="outline-4">
|
||||
<h4 id="org0357997"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org62c7fd6" class="outline-4">
|
||||
<h4 id="org62c7fd6"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b60802" class="outline-4">
|
||||
<h4 id="org9b60802"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgd67b32b" class="outline-4">
|
||||
<h4 id="orgd67b32b"><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>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e8588f" class="outline-4">
|
||||
<h4 id="org9e8588f"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgdc1dd1b" class="outline-4">
|
||||
<h4 id="orgdc1dd1b"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c264e3" class="outline-4">
|
||||
<h4 id="org4c264e3"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org9993bf0" class="outline-4">
|
||||
<h4 id="org9993bf0"><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>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e1ac70" class="outline-4">
|
||||
<h4 id="org9e1ac70"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org013dd22" class="outline-4">
|
||||
<h4 id="org013dd22"><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>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9603155" class="outline-3">
|
||||
<h3 id="org9603155"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org6aa4746" class="outline-3">
|
||||
<h3 id="org6aa4746"><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
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8332e64" class="outline-3">
|
||||
<h3 id="org8332e64"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org556f091" class="outline-3">
|
||||
<h3 id="org556f091"><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-orgca0ee14" class="outline-4">
|
||||
<h4 id="orgca0ee14"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org3bd96b7" class="outline-4">
|
||||
<h4 id="org3bd96b7"><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>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge861656" class="outline-4">
|
||||
<h4 id="orge861656"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org90fdc41" class="outline-4">
|
||||
<h4 id="org90fdc41"><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>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19f5b05" class="outline-4">
|
||||
<h4 id="org19f5b05"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgf57aab2" class="outline-4">
|
||||
<h4 id="orgf57aab2"><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>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2af0371" class="outline-3">
|
||||
<h3 id="org2af0371"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org0d6ae32" class="outline-3">
|
||||
<h3 id="org0d6ae32"><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>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf15ef8e" class="outline-3">
|
||||
<h3 id="orgf15ef8e"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org57f8ca9" class="outline-3">
|
||||
<h3 id="org57f8ca9"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0791c52" class="outline-2">
|
||||
<h2 id="org0791c52"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org324d26e" class="outline-2">
|
||||
<h2 id="org324d26e"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4c26bd0" class="outline-3">
|
||||
<h3 id="org4c26bd0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org764a8c7" class="outline-3">
|
||||
<h3 id="org764a8c7"><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:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc24c2a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e7c7cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c6f21f" class="outline-3">
|
||||
<h3 id="org6c6f21f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org9f69a60" class="outline-3">
|
||||
<h3 id="org9f69a60"><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>
|
||||
@ -1062,7 +1062,7 @@ 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="org374ec47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe1cb3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefa40b9" class="outline-3">
|
||||
<h3 id="orgefa40b9"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org5c9fae9" class="outline-3">
|
||||
<h3 id="org5c9fae9"><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:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org48ee3a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda67d90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6123045" class="outline-3">
|
||||
<h3 id="org6123045"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5f1438e" class="outline-3">
|
||||
<h3 id="org5f1438e"><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
|
||||
@ -1374,7 +1374,7 @@ 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="orgeafa545" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeac5b00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeaf724e" class="outline-3">
|
||||
<h3 id="orgeaf724e"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgda309e8" class="outline-3">
|
||||
<h3 id="orgda309e8"><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>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org728000a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9fd3c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ebc083" class="outline-4">
|
||||
<h4 id="org0ebc083"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org10b5051" class="outline-4">
|
||||
<h4 id="org10b5051"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org852856a" class="outline-3">
|
||||
<h3 id="org852856a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org4e2f717" class="outline-3">
|
||||
<h3 id="org4e2f717"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7991b53" class="outline-2">
|
||||
<h2 id="org7991b53"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org207cbcb" class="outline-2">
|
||||
<h2 id="org207cbcb"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org6963a95">1. Context handling</a>
|
||||
<li><a href="#org3ecd809">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0a9e95">1.1. Data structure</a></li>
|
||||
<li><a href="#org4c33631">1.2. Creation</a></li>
|
||||
<li><a href="#org5cb30cf">1.3. Locking</a></li>
|
||||
<li><a href="#org2689dc0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb7ec280">1.5. Destroy</a></li>
|
||||
<li><a href="#org7bc0b10">1.1. Data structure</a></li>
|
||||
<li><a href="#org40253d2">1.2. Creation</a></li>
|
||||
<li><a href="#orgf62c14a">1.3. Locking</a></li>
|
||||
<li><a href="#org34b20b8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3dc71ef">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6963a95" class="outline-2">
|
||||
<h2 id="org6963a95"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org3ecd809" class="outline-2">
|
||||
<h2 id="org3ecd809"><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="orge2c9355"><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="org0f22054"><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-orgc0a9e95" class="outline-3">
|
||||
<h3 id="orgc0a9e95"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7bc0b10" class="outline-3">
|
||||
<h3 id="org7bc0b10"><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="#org4c33631"><code>qmckl_context_create</code></a> <a href="#orgb7ec280"><code>qmckl_context_destroy</code></a> and <a href="#org2689dc0"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org40253d2"><code>qmckl_context_create</code></a> <a href="#org3dc71ef"><code>qmckl_context_destroy</code></a> and <a href="#org34b20b8"><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-org4c33631" class="outline-3">
|
||||
<h3 id="org4c33631"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org40253d2" class="outline-3">
|
||||
<h3 id="org40253d2"><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-org5cb30cf" class="outline-3">
|
||||
<h3 id="org5cb30cf"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf62c14a" class="outline-3">
|
||||
<h3 id="orgf62c14a"><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-org2689dc0" class="outline-3">
|
||||
<h3 id="org2689dc0"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org34b20b8" class="outline-3">
|
||||
<h3 id="org34b20b8"><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-orgb7ec280" class="outline-3">
|
||||
<h3 id="orgb7ec280"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org3dc71ef" class="outline-3">
|
||||
<h3 id="org3dc71ef"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org5f90148">1. Context</a>
|
||||
<li><a href="#org5728954">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org54ca69d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd29d2c9">1.2. Access functions</a></li>
|
||||
<li><a href="#org56e9b27">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgec01cfb">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8847216">1.5. Test</a></li>
|
||||
<li><a href="#org0609455">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b2ad65">1.2. Access functions</a></li>
|
||||
<li><a href="#org2f50ab9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgebe22ac">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org0e0b324">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77de4b0">2. Computation</a>
|
||||
<li><a href="#org8139209">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2ff3115">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgf10de83">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org20368e3">2.1.1. Get</a></li>
|
||||
<li><a href="#org06de6fe">2.1.2. Provide</a></li>
|
||||
<li><a href="#org06635cc">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org62e235d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org36d110c">2.1.5. Test</a></li>
|
||||
<li><a href="#orgf1e779e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbb42c4d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc113664">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7e318ca">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org046e768">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a927f5">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgf81bbff">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga54dc60">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbe8e842">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4dc4857">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf0d50cb">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgaf22b0c">2.2.1. Get</a></li>
|
||||
<li><a href="#org574df23">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf978bd2">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org04a77d8">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-org5f90148" class="outline-2">
|
||||
<h2 id="org5f90148"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5728954" class="outline-2">
|
||||
<h2 id="org5728954"><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-org54ca69d" class="outline-3">
|
||||
<h3 id="org54ca69d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0609455" class="outline-3">
|
||||
<h3 id="org0609455"><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-orgd29d2c9" class="outline-3">
|
||||
<h3 id="orgd29d2c9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8b2ad65" class="outline-3">
|
||||
<h3 id="org8b2ad65"><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-org56e9b27" class="outline-3">
|
||||
<h3 id="org56e9b27"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2f50ab9" class="outline-3">
|
||||
<h3 id="org2f50ab9"><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-orgec01cfb" class="outline-3">
|
||||
<h3 id="orgec01cfb"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgebe22ac" class="outline-3">
|
||||
<h3 id="orgebe22ac"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8847216" class="outline-3">
|
||||
<h3 id="org8847216"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org0e0b324" class="outline-3">
|
||||
<h3 id="org0e0b324"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org77de4b0" class="outline-2">
|
||||
<h2 id="org77de4b0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8139209" class="outline-2">
|
||||
<h2 id="org8139209"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2ff3115" class="outline-3">
|
||||
<h3 id="org2ff3115"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgf10de83" class="outline-3">
|
||||
<h3 id="orgf10de83"><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-org20368e3" class="outline-4">
|
||||
<h4 id="org20368e3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf1e779e" class="outline-4">
|
||||
<h4 id="orgf1e779e"><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-org06de6fe" class="outline-4">
|
||||
<h4 id="org06de6fe"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbb42c4d" class="outline-4">
|
||||
<h4 id="orgbb42c4d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06635cc" class="outline-4">
|
||||
<h4 id="org06635cc"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgc113664" class="outline-4">
|
||||
<h4 id="orgc113664"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8a20653" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49cd65d" 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-org62e235d" class="outline-4">
|
||||
<h4 id="org62e235d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7e318ca" class="outline-4">
|
||||
<h4 id="org7e318ca"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org7fd0c69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd393a0" 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-org36d110c" class="outline-4">
|
||||
<h4 id="org36d110c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org046e768" class="outline-4">
|
||||
<h4 id="org046e768"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a927f5" class="outline-3">
|
||||
<h3 id="org5a927f5"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgf81bbff" class="outline-3">
|
||||
<h3 id="orgf81bbff"><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-orga54dc60" class="outline-4">
|
||||
<h4 id="orga54dc60"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf22b0c" class="outline-4">
|
||||
<h4 id="orgaf22b0c"><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-orgbe8e842" class="outline-4">
|
||||
<h4 id="orgbe8e842"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org574df23" class="outline-4">
|
||||
<h4 id="org574df23"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dc4857" class="outline-4">
|
||||
<h4 id="org4dc4857"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgf978bd2" class="outline-4">
|
||||
<h4 id="orgf978bd2"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org1fa4356" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddb2bc9" 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-orgf0d50cb" class="outline-4">
|
||||
<h4 id="orgf0d50cb"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org04a77d8" class="outline-4">
|
||||
<h4 id="org04a77d8"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgdbb2e8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f76aeb" 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: 2023-09-11 Mon 15:06</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#orgcf4ddf2">1. Squared distance</a>
|
||||
<li><a href="#org97194a7">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org80c0806">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org39c8f34">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org839d1de">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgf493bb7">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa1725b">2. Distance</a>
|
||||
<li><a href="#orgbb49533">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org05d8029">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org81af144">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org088a7c9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org922e923">2.1.2. C header</a></li>
|
||||
<li><a href="#org7e23990">2.1.3. Source</a></li>
|
||||
<li><a href="#org18b3d9d">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge1f5192">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org665494a">2.1.2. C header</a></li>
|
||||
<li><a href="#org03ed15a">2.1.3. Source</a></li>
|
||||
<li><a href="#org4365311">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89a73f2">3. Rescaled Distance</a>
|
||||
<li><a href="#org0d60a9e">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgacc60b8">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org507246f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgead47e1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org688df97">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd316334">3.1.3. Source</a></li>
|
||||
<li><a href="#orge164777">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1b4c64a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd63e03d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb355cab">3.1.3. Source</a></li>
|
||||
<li><a href="#org01220fa">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb097d19">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgeacbf61">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0ec56a5">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgdc54a78">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf4ddf2" class="outline-2">
|
||||
<h2 id="orgcf4ddf2"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org97194a7" class="outline-2">
|
||||
<h2 id="org97194a7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org80c0806" class="outline-3">
|
||||
<h3 id="org80c0806"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org39c8f34" class="outline-3">
|
||||
<h3 id="org39c8f34"><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="orgf3cfeeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e3cb45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org839d1de" class="outline-4">
|
||||
<h4 id="org839d1de"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgf493bb7" class="outline-4">
|
||||
<h4 id="orgf493bb7"><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-orgfa1725b" class="outline-2">
|
||||
<h2 id="orgfa1725b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgbb49533" class="outline-2">
|
||||
<h2 id="orgbb49533"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org05d8029" class="outline-3">
|
||||
<h3 id="org05d8029"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org81af144" class="outline-3">
|
||||
<h3 id="org81af144"><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="org6d5b39c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef44695" 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-org088a7c9" class="outline-4">
|
||||
<h4 id="org088a7c9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge1f5192" class="outline-4">
|
||||
<h4 id="orge1f5192"><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-org922e923" class="outline-4">
|
||||
<h4 id="org922e923"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org665494a" class="outline-4">
|
||||
<h4 id="org665494a"><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-org7e23990" class="outline-4">
|
||||
<h4 id="org7e23990"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org03ed15a" class="outline-4">
|
||||
<h4 id="org03ed15a"><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>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b3d9d" class="outline-4">
|
||||
<h4 id="org18b3d9d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4365311" class="outline-4">
|
||||
<h4 id="org4365311"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a73f2" class="outline-2">
|
||||
<h2 id="org89a73f2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org0d60a9e" class="outline-2">
|
||||
<h2 id="org0d60a9e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgacc60b8" class="outline-3">
|
||||
<h3 id="orgacc60b8"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org507246f" class="outline-3">
|
||||
<h3 id="org507246f"><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
|
||||
@ -1029,7 +1029,7 @@ 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="orgbed16a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb529246" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgead47e1" class="outline-4">
|
||||
<h4 id="orgead47e1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1b4c64a" class="outline-4">
|
||||
<h4 id="org1b4c64a"><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>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org688df97" class="outline-4">
|
||||
<h4 id="org688df97"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd63e03d" class="outline-4">
|
||||
<h4 id="orgd63e03d"><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> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd316334" class="outline-4">
|
||||
<h4 id="orgd316334"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb355cab" class="outline-4">
|
||||
<h4 id="orgb355cab"><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>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge164777" class="outline-4">
|
||||
<h4 id="orge164777"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org01220fa" class="outline-4">
|
||||
<h4 id="org01220fa"><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.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb097d19" class="outline-2">
|
||||
<h2 id="orgb097d19"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgeacbf61" class="outline-2">
|
||||
<h2 id="orgeacbf61"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0ec56a5" class="outline-3">
|
||||
<h3 id="org0ec56a5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgdc54a78" class="outline-3">
|
||||
<h3 id="orgdc54a78"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1399,7 +1399,7 @@ 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="orgbd292f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9420545" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ 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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:15 -->
|
||||
<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="#org4f29db4">1. Context</a>
|
||||
<li><a href="#orgc454f1d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6757d4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeefc1c6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8a1d113">1.3. Access functions</a>
|
||||
<li><a href="#orgb33b5c0">1.1. Data structure</a></li>
|
||||
<li><a href="#org832ddc9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4a228db">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3025a1e">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org4442473">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc1f076f">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org825c725">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org4e3224a">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbecd654">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1115a3c">1.4. Test</a></li>
|
||||
<li><a href="#orga37b7be">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4af4ccc">2. Computation</a>
|
||||
<li><a href="#org4be7a25">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf36b892">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc8bd5ca">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3a49d00">2.1.1. Get</a></li>
|
||||
<li><a href="#org1857312">2.1.2. Compute</a></li>
|
||||
<li><a href="#org92f0a54">2.1.3. Test</a></li>
|
||||
<li><a href="#org6e8ce68">2.1.1. Get</a></li>
|
||||
<li><a href="#org4a7bde5">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc1eb874">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1063495">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org4e789cd">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2b85a85">2.2.1. Get</a></li>
|
||||
<li><a href="#org4312a24">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0b8babf">2.2.3. Test</a></li>
|
||||
<li><a href="#orga63afb3">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdf0f71d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6c5f9b2">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf8aae1f">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org1db8383">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga013518">2.3.1. Get</a></li>
|
||||
<li><a href="#org158a1e5">2.3.2. Compute</a></li>
|
||||
<li><a href="#org54ee439">2.3.3. Test</a></li>
|
||||
<li><a href="#org5c28895">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdf240b6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org97c57ba">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org847f04f">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org23461c3">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org148df3d">2.4.1. Get</a></li>
|
||||
<li><a href="#org18e08ee">2.4.2. Compute</a></li>
|
||||
<li><a href="#org72a075b">2.4.3. Test</a></li>
|
||||
<li><a href="#org6dd1a06">2.4.1. Get</a></li>
|
||||
<li><a href="#org86d7d56">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6a4d956">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c4d512">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org18e3cd0">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f29db4" class="outline-2">
|
||||
<h2 id="org4f29db4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc454f1d" class="outline-2">
|
||||
<h2 id="orgc454f1d"><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-orgc6757d4" class="outline-3">
|
||||
<h3 id="orgc6757d4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb33b5c0" class="outline-3">
|
||||
<h3 id="orgb33b5c0"><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-orgeefc1c6" class="outline-3">
|
||||
<h3 id="orgeefc1c6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org832ddc9" class="outline-3">
|
||||
<h3 id="org832ddc9"><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-org8a1d113" class="outline-3">
|
||||
<h3 id="org8a1d113"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org4a228db" class="outline-3">
|
||||
<h3 id="org4a228db"><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-org3025a1e" class="outline-4">
|
||||
<h4 id="org3025a1e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org825c725" class="outline-4">
|
||||
<h4 id="org825c725"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4442473" class="outline-4">
|
||||
<h4 id="org4442473"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org4e3224a" class="outline-4">
|
||||
<h4 id="org4e3224a"><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-orgc1f076f" class="outline-4">
|
||||
<h4 id="orgc1f076f"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgbecd654" class="outline-4">
|
||||
<h4 id="orgbecd654"><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-org1115a3c" class="outline-3">
|
||||
<h3 id="org1115a3c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga37b7be" class="outline-3">
|
||||
<h3 id="orga37b7be"><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-org4af4ccc" class="outline-2">
|
||||
<h2 id="org4af4ccc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4be7a25" class="outline-2">
|
||||
<h2 id="org4be7a25"><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-orgf36b892" class="outline-3">
|
||||
<h3 id="orgf36b892"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc8bd5ca" class="outline-3">
|
||||
<h3 id="orgc8bd5ca"><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-org3a49d00" class="outline-4">
|
||||
<h4 id="org3a49d00"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6e8ce68" class="outline-4">
|
||||
<h4 id="org6e8ce68"><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-org1857312" class="outline-4">
|
||||
<h4 id="org1857312"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4a7bde5" class="outline-4">
|
||||
<h4 id="org4a7bde5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org3d87bf1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c9522d" 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-org92f0a54" class="outline-4">
|
||||
<h4 id="org92f0a54"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc1eb874" class="outline-4">
|
||||
<h4 id="orgc1eb874"><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-org1063495" class="outline-3">
|
||||
<h3 id="org1063495"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4e789cd" class="outline-3">
|
||||
<h3 id="org4e789cd"><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-org2b85a85" class="outline-4">
|
||||
<h4 id="org2b85a85"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga63afb3" class="outline-4">
|
||||
<h4 id="orga63afb3"><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-org4312a24" class="outline-4">
|
||||
<h4 id="org4312a24"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdf0f71d" class="outline-4">
|
||||
<h4 id="orgdf0f71d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb83e061" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfc9a56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b8babf" class="outline-4">
|
||||
<h4 id="org0b8babf"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org6c5f9b2" class="outline-4">
|
||||
<h4 id="org6c5f9b2"><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-orgf8aae1f" class="outline-3">
|
||||
<h3 id="orgf8aae1f"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org1db8383" class="outline-3">
|
||||
<h3 id="org1db8383"><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-orga013518" class="outline-4">
|
||||
<h4 id="orga013518"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5c28895" class="outline-4">
|
||||
<h4 id="org5c28895"><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-org158a1e5" class="outline-4">
|
||||
<h4 id="org158a1e5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdf240b6" class="outline-4">
|
||||
<h4 id="orgdf240b6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org25b34af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1404a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54ee439" class="outline-4">
|
||||
<h4 id="org54ee439"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org97c57ba" class="outline-4">
|
||||
<h4 id="org97c57ba"><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">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org847f04f" class="outline-3">
|
||||
<h3 id="org847f04f"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org23461c3" class="outline-3">
|
||||
<h3 id="org23461c3"><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
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org148df3d" class="outline-4">
|
||||
<h4 id="org148df3d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6dd1a06" class="outline-4">
|
||||
<h4 id="org6dd1a06"><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>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e08ee" class="outline-4">
|
||||
<h4 id="org18e08ee"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org86d7d56" class="outline-4">
|
||||
<h4 id="org86d7d56"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5c475d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org822578d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72a075b" class="outline-4">
|
||||
<h4 id="org72a075b"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org6a4d956" class="outline-4">
|
||||
<h4 id="org6a4d956"><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];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c4d512" class="outline-3">
|
||||
<h3 id="org7c4d512"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org18e3cd0" class="outline-3">
|
||||
<h3 id="org18e3cd0"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:15</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>
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org5d940e0">-</a></li>
|
||||
<li><a href="#orge0fba8c">1. Decoding errors</a></li>
|
||||
<li><a href="#org2962dbf">2. Data structure in context</a></li>
|
||||
<li><a href="#org5a4c347">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2fb582e">4. Get the error</a></li>
|
||||
<li><a href="#org3f746a6">5. Failing</a></li>
|
||||
<li><a href="#org6d29978">6. Last error</a>
|
||||
<li><a href="#org476aaa4">-</a></li>
|
||||
<li><a href="#orgb8640a1">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc6116a9">2. Data structure in context</a></li>
|
||||
<li><a href="#org8f844d3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org04edeae">4. Get the error</a></li>
|
||||
<li><a href="#org0fd3c8f">5. Failing</a></li>
|
||||
<li><a href="#org21dd8ec">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orge592f48">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6077371">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bcaae2">7. Helper functions for debugging</a>
|
||||
<li><a href="#org77b20b1">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9d46ec">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org9761dcb">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d940e0" class="outline-2">
|
||||
<h2 id="org5d940e0">-</h2>
|
||||
<div class="outline-text-2" id="text-org5d940e0">
|
||||
<div id="outline-container-org476aaa4" class="outline-2">
|
||||
<h2 id="org476aaa4">-</h2>
|
||||
<div class="outline-text-2" id="text-org476aaa4">
|
||||
<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="org5160126"><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="orgc4b1ee0"><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="org72db67f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb412945" 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-orge0fba8c" class="outline-2">
|
||||
<h2 id="orge0fba8c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgb8640a1" class="outline-2">
|
||||
<h2 id="orgb8640a1"><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-org2962dbf" class="outline-2">
|
||||
<h2 id="org2962dbf"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgc6116a9" class="outline-2">
|
||||
<h2 id="orgc6116a9"><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-org5a4c347" class="outline-2">
|
||||
<h2 id="org5a4c347"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8f844d3" class="outline-2">
|
||||
<h2 id="org8f844d3"><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-org2fb582e" class="outline-2">
|
||||
<h2 id="org2fb582e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org04edeae" class="outline-2">
|
||||
<h2 id="org04edeae"><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-org3f746a6" class="outline-2">
|
||||
<h2 id="org3f746a6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org0fd3c8f" class="outline-2">
|
||||
<h2 id="org0fd3c8f"><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-org6d29978" class="outline-2">
|
||||
<h2 id="org6d29978"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org21dd8ec" class="outline-2">
|
||||
<h2 id="org21dd8ec"><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-orge592f48" class="outline-3">
|
||||
<h3 id="orge592f48"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6077371" class="outline-3">
|
||||
<h3 id="org6077371"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bcaae2" class="outline-2">
|
||||
<h2 id="org4bcaae2"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org77b20b1" class="outline-2">
|
||||
<h2 id="org77b20b1"><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-orgd9d46ec" class="outline-3">
|
||||
<h3 id="orgd9d46ec"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org9761dcb" class="outline-3">
|
||||
<h3 id="org9761dcb"><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: 2023-09-11 Mon 15:06</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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>
|
||||
@ -346,24 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org28798e8">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org08eef17">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org26eb048">1.1. Python</a></li>
|
||||
<li><a href="#org6a324c6">1.2. C</a></li>
|
||||
<li><a href="#org9c4c6e4">1.1. Python</a></li>
|
||||
<li><a href="#orgdd3a84e">1.2. C</a></li>
|
||||
<li><a href="#org2807a12">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84ed043">2. Fortran</a>
|
||||
<li><a href="#orgbaefaf1">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org0086a2d">2.1. Checking errors</a></li>
|
||||
<li><a href="#org11a8773">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org46e35b0">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgcefdd97">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28798e8" class="outline-2">
|
||||
<h2 id="org28798e8"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org08eef17" class="outline-2">
|
||||
<h2 id="org08eef17"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -416,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26eb048" class="outline-3">
|
||||
<h3 id="org26eb048"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org9c4c6e4" class="outline-3">
|
||||
<h3 id="org9c4c6e4"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -592,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a324c6" class="outline-3">
|
||||
<h3 id="org6a324c6"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgdd3a84e" class="outline-3">
|
||||
<h3 id="orgdd3a84e"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -897,6 +898,17 @@ and finally we compute the overlap between all the MOs as
|
||||
printf(<span style="color: #8b2252;">"\n"</span>);
|
||||
}
|
||||
|
||||
// <span style="color: #b22222;">Clean-up and exit</span>
|
||||
<span style="color: #0000ff;">free</span>(mo_value);
|
||||
<span style="color: #0000ff;">free</span>(overlap);
|
||||
|
||||
rc = qmckl_context_destroy(context);
|
||||
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
||||
fprintf(stderr, <span style="color: #8b2252;">"Error destroying context)\n"</span>);
|
||||
exit(1);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> 0;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
@ -908,14 +920,191 @@ and finally we compute the overlap between all the MOs as
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84ed043" class="outline-2">
|
||||
<h2 id="org84ed043"><span class="section-number-2">2</span> Fortran</h2>
|
||||
|
||||
<div id="outline-container-org2807a12" class="outline-3">
|
||||
<h3 id="org2807a12"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><qmckl_f.F90></span>
|
||||
|
||||
<span style="color: #a020f0;">program</span> <span style="color: #0000ff;">main</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<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: #b22222;">Declare variables</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> argc</span>
|
||||
<span style="color: #228b22;">character</span>(128) ::<span style="color: #a0522d;"> trexio_filename, err_msg</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> rc</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> nucl_num, mo_num, point_num</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> nucl_coord(:,:)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> nx(3)</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">dimension</span>(3) ::<span style="color: #a0522d;"> shift, step, rmin, rmax</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> mo_value(:,:), overlap(:,:), point(:), linspace(:,:)</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> before, after, dr</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k,m</span>
|
||||
|
||||
! <span style="color: #b22222;">Initialize variables</span>
|
||||
err_msg = <span style="color: #8b2252;">' '</span>
|
||||
argc = <span style="color: #a020f0;">command_argument_count</span>()
|
||||
<span style="color: #a020f0;">if</span> (argc /= 1) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">"Usage: ./program <TREXIO filename>"</span>
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">get_command_argument</span>(1, trexio_filename)
|
||||
rc = QMCKL_SUCCESS
|
||||
|
||||
! <span style="color: #b22222;">Create a QMCkl context</span>
|
||||
context = qmckl_context_create()
|
||||
|
||||
! <span style="color: #b22222;">Read the TREXIO file into the context</span>
|
||||
rc = qmckl_trexio_read(context, <span style="color: #a020f0;">trim</span>(trexio_filename), <span style="color: #a020f0;">len</span>(trexio_filename)*1_8)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error reading TREXIO file:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
! <span style="color: #b22222;">Retrieve the number of nuclei</span>
|
||||
rc = qmckl_get_nucleus_num(context, nucl_num)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error getting nucl_num:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
! <span style="color: #b22222;">Retrieve the nuclear coordinates</span>
|
||||
<span style="color: #a020f0;">allocate</span>(nucl_coord(3, nucl_num))
|
||||
rc = qmckl_get_nucleus_coord(context, <span style="color: #8b2252;">'N'</span>, nucl_coord, nucl_num * 3_8)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error getting nucl_coord:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
! <span style="color: #b22222;">Retrieve the number of MOs</span>
|
||||
rc = qmckl_get_mo_basis_mo_num(context, mo_num)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error getting mo_num:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
! <span style="color: #b22222;">Initialize grid points for the calculation</span>
|
||||
nx = (/ 120, 120, 120 /)
|
||||
shift = (/ 5.d0, 5.d0, 5.d0 /)
|
||||
point_num = nx(1) * nx(2) * nx(3)
|
||||
|
||||
! <span style="color: #b22222;">Initialize rmin and rmax</span>
|
||||
rmin = nucl_coord(:,1)
|
||||
rmax = nucl_coord(:,1)
|
||||
|
||||
! <span style="color: #b22222;">Update rmin and rmax based on nucl_coord</span>
|
||||
<span style="color: #a020f0;">do</span> i = 1, 3
|
||||
<span style="color: #a020f0;">do</span> j = 1, nucl_num
|
||||
rmin(i) = <span style="color: #a020f0;">min</span>(nucl_coord(i,j), rmin(i))
|
||||
rmax(i) = <span style="color: #a020f0;">max</span>(nucl_coord(i,j), rmax(i))
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
! <span style="color: #b22222;">Apply shift</span>
|
||||
rmin = rmin - shift
|
||||
rmax = rmax + shift
|
||||
|
||||
! <span style="color: #b22222;">Initialize linspace and step</span>
|
||||
<span style="color: #a020f0;">allocate</span>(linspace(3, <span style="color: #a020f0;">maxval</span>(nx)))
|
||||
|
||||
<span style="color: #a020f0;">do</span> i = 1, 3
|
||||
step(i) = (rmax(i) - rmin(i)) / <span style="color: #a020f0;">real</span>(nx(i) - 1, 8)
|
||||
<span style="color: #a020f0;">do</span> j = 1, nx(i)
|
||||
linspace(i, j) = rmin(i) + (j - 1) * step(i)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
! <span style="color: #b22222;">Initialize point array</span>
|
||||
<span style="color: #a020f0;">allocate</span>(point(3 * point_num))
|
||||
m = 1
|
||||
<span style="color: #a020f0;">do</span> i = 1, nx(1)
|
||||
<span style="color: #a020f0;">do</span> j = 1, nx(2)
|
||||
<span style="color: #a020f0;">do</span> k = 1, nx(3)
|
||||
point(m) = linspace(1, i); m = m + 1
|
||||
point(m) = linspace(2, j); m = m + 1
|
||||
point(m) = linspace(3, k); m = m + 1
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">deallocate</span>(linspace)
|
||||
|
||||
|
||||
! <span style="color: #b22222;">Set points in QMCKL context</span>
|
||||
rc = qmckl_set_point(context, <span style="color: #8b2252;">'N'</span>, point_num, point, point_num * 3)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error setting point:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
|
||||
|
||||
|
||||
! <span style="color: #b22222;">Perform the actual calculation and measure the time taken</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">cpu_time</span>(before)
|
||||
<span style="color: #a020f0;">allocate</span>(mo_value(point_num, mo_num))
|
||||
rc = qmckl_get_mo_basis_mo_value(context, mo_value, point_num * mo_num)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error getting mo_value:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span>
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">cpu_time</span>(after)
|
||||
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Number of MOs:"</span>, mo_num
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Number of grid points:"</span>, point_num
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Execution time:"</span>, (after - before), <span style="color: #8b2252;">"seconds"</span>
|
||||
|
||||
! <span style="color: #b22222;">Compute the overlap matrix</span>
|
||||
dr = step(1) * step(2) * step(3)
|
||||
|
||||
<span style="color: #a020f0;">allocate</span>(overlap(mo_num, mo_num))
|
||||
rc = qmckl_dgemm(context, <span style="color: #8b2252;">'N'</span>, <span style="color: #8b2252;">'T'</span>, mo_num, mo_num, point_num, dr, <span style="color: #a020f0;">&</span>
|
||||
mo_value, mo_num, mo_value, mo_num, 0.d0, overlap, mo_num)
|
||||
|
||||
! <span style="color: #b22222;">Print the overlap matrix</span>
|
||||
<span style="color: #a020f0;">do</span> i = 1, mo_num
|
||||
<span style="color: #a020f0;">write</span>(*,<span style="color: #8b2252;">'(i4)'</span>, advance=<span style="color: #8b2252;">'no'</span>) i
|
||||
<span style="color: #a020f0;">do</span> j = 1, mo_num
|
||||
<span style="color: #a020f0;">write</span>(*,<span style="color: #8b2252;">'(f8.4)'</span>, advance=<span style="color: #8b2252;">'no'</span>) overlap(i, j)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">write</span>(*,*)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
! <span style="color: #b22222;">Clean-up and exit</span>
|
||||
<span style="color: #a020f0;">deallocate</span>(mo_value, overlap)
|
||||
rc = qmckl_context_destroy(context)
|
||||
<span style="color: #a020f0;">if</span> (rc /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_string_of_error</span>(rc, err_msg)
|
||||
<span style="color: #a020f0;">write</span>(*,*) <span style="color: #8b2252;">"Error destroying context:"</span>, err_msg
|
||||
<span style="color: #a020f0;">stop</span> -1
|
||||
<span style="color: #a020f0;">end if</span>
|
||||
|
||||
<span style="color: #a020f0;">end program</span> <span style="color: #0000ff;">main</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbaefaf1" class="outline-2">
|
||||
<h2 id="orgbaefaf1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0086a2d" class="outline-3">
|
||||
<h3 id="org0086a2d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org46e35b0" class="outline-3">
|
||||
<h3 id="org46e35b0"><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
|
||||
@ -924,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org5e851f8"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org570b877"><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>
|
||||
@ -942,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11a8773" class="outline-3">
|
||||
<h3 id="org11a8773"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgcefdd97" class="outline-3">
|
||||
<h3 id="orgcefdd97"><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
|
||||
@ -1162,7 +1351,7 @@ 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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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
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@ -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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org4a4d7d1">1. Context</a>
|
||||
<li><a href="#orga363e71">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8a6c2cd">1.1. Data structure</a></li>
|
||||
<li><a href="#org472eaa4">1.2. Access functions</a></li>
|
||||
<li><a href="#org47a785a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaea9944">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc45c2af">2. Computation</a>
|
||||
<li><a href="#org6f1998f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org13d9863">2.1. Kinetic energy</a>
|
||||
<li><a href="#org8b34474">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7833541">2.1.1. Get</a></li>
|
||||
<li><a href="#orge844fd0">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbc01112">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org84e97ee">2.1.4. Test</a></li>
|
||||
<li><a href="#org3e6de52">2.1.1. Get</a></li>
|
||||
<li><a href="#org2c3f0bf">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf011410">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1a3c43e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8245847">2.2. Potential energy</a>
|
||||
<li><a href="#orge2b0768">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org095fd13">2.2.1. Get</a></li>
|
||||
<li><a href="#org9d9821a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdc56ee1">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgde52375">2.2.4. Test</a></li>
|
||||
<li><a href="#org2a38d5d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd69f46e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8b620a9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org3de92ce">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36d1aff">2.3. Local energy</a>
|
||||
<li><a href="#orga44944d">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org38ff553">2.3.1. Get</a></li>
|
||||
<li><a href="#org1ab0a8f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org552799f">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org9609c5f">2.3.4. Test</a></li>
|
||||
<li><a href="#org7fa657e">2.3.1. Get</a></li>
|
||||
<li><a href="#org0149494">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcace41e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6822b81">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52d232a">2.4. Drift vector</a>
|
||||
<li><a href="#org42c31e8">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org2d467fd">2.4.1. Get</a></li>
|
||||
<li><a href="#org5b6b35a">2.4.2. Provide</a></li>
|
||||
<li><a href="#org649b9d7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org02d034b">2.4.4. Test</a></li>
|
||||
<li><a href="#org8fea8f4">2.4.1. Get</a></li>
|
||||
<li><a href="#org470fe94">2.4.2. Provide</a></li>
|
||||
<li><a href="#org50234e0">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbce238e">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-org4a4d7d1" class="outline-2">
|
||||
<h2 id="org4a4d7d1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga363e71" class="outline-2">
|
||||
<h2 id="orga363e71"><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-org8a6c2cd" class="outline-3">
|
||||
<h3 id="org8a6c2cd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org47a785a" class="outline-3">
|
||||
<h3 id="org47a785a"><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-org472eaa4" class="outline-3">
|
||||
<h3 id="org472eaa4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgaea9944" class="outline-3">
|
||||
<h3 id="orgaea9944"><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-orgc45c2af" class="outline-2">
|
||||
<h2 id="orgc45c2af"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6f1998f" class="outline-2">
|
||||
<h2 id="org6f1998f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org13d9863" class="outline-3">
|
||||
<h3 id="org13d9863"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org8b34474" class="outline-3">
|
||||
<h3 id="org8b34474"><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-org7833541" class="outline-4">
|
||||
<h4 id="org7833541"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3e6de52" class="outline-4">
|
||||
<h4 id="org3e6de52"><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-orge844fd0" class="outline-4">
|
||||
<h4 id="orge844fd0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2c3f0bf" class="outline-4">
|
||||
<h4 id="org2c3f0bf"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc01112" class="outline-4">
|
||||
<h4 id="orgbc01112"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgf011410" class="outline-4">
|
||||
<h4 id="orgf011410"><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="org628b388" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1057051" 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-org84e97ee" class="outline-4">
|
||||
<h4 id="org84e97ee"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org1a3c43e" class="outline-4">
|
||||
<h4 id="org1a3c43e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8245847" class="outline-3">
|
||||
<h3 id="org8245847"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orge2b0768" class="outline-3">
|
||||
<h3 id="orge2b0768"><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-org095fd13" class="outline-4">
|
||||
<h4 id="org095fd13"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2a38d5d" class="outline-4">
|
||||
<h4 id="org2a38d5d"><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-org9d9821a" class="outline-4">
|
||||
<h4 id="org9d9821a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd69f46e" class="outline-4">
|
||||
<h4 id="orgd69f46e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc56ee1" class="outline-4">
|
||||
<h4 id="orgdc56ee1"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org8b620a9" class="outline-4">
|
||||
<h4 id="org8b620a9"><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="org71d8c83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org996fc5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde52375" class="outline-4">
|
||||
<h4 id="orgde52375"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org3de92ce" class="outline-4">
|
||||
<h4 id="org3de92ce"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org36d1aff" class="outline-3">
|
||||
<h3 id="org36d1aff"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orga44944d" class="outline-3">
|
||||
<h3 id="orga44944d"><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-org38ff553" class="outline-4">
|
||||
<h4 id="org38ff553"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7fa657e" class="outline-4">
|
||||
<h4 id="org7fa657e"><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-org1ab0a8f" class="outline-4">
|
||||
<h4 id="org1ab0a8f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0149494" class="outline-4">
|
||||
<h4 id="org0149494"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org552799f" class="outline-4">
|
||||
<h4 id="org552799f"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgcace41e" class="outline-4">
|
||||
<h4 id="orgcace41e"><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="org7300a80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org014090d" 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-org9609c5f" class="outline-4">
|
||||
<h4 id="org9609c5f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org6822b81" class="outline-4">
|
||||
<h4 id="org6822b81"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org52d232a" class="outline-3">
|
||||
<h3 id="org52d232a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org42c31e8" class="outline-3">
|
||||
<h3 id="org42c31e8"><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-org2d467fd" class="outline-4">
|
||||
<h4 id="org2d467fd"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8fea8f4" class="outline-4">
|
||||
<h4 id="org8fea8f4"><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-org5b6b35a" class="outline-4">
|
||||
<h4 id="org5b6b35a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org470fe94" class="outline-4">
|
||||
<h4 id="org470fe94"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org649b9d7" class="outline-4">
|
||||
<h4 id="org649b9d7"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org50234e0" class="outline-4">
|
||||
<h4 id="org50234e0"><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="orgadec37a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org332f6a3" 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-org02d034b" class="outline-4">
|
||||
<h4 id="org02d034b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbce238e" class="outline-4">
|
||||
<h4 id="orgbce238e"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org97ab911">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org24deaf6">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge85ce7b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org153ba44">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org2591a3c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1519834">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf36ebc7">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org8ce3eb3">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97ab911" class="outline-2">
|
||||
<h2 id="org97ab911"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org2591a3c" class="outline-2">
|
||||
<h2 id="org2591a3c"><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-org24deaf6" class="outline-2">
|
||||
<h2 id="org24deaf6"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org1519834" class="outline-2">
|
||||
<h2 id="org1519834"><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-orge85ce7b" class="outline-2">
|
||||
<h2 id="orge85ce7b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf36ebc7" class="outline-2">
|
||||
<h2 id="orgf36ebc7"><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
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org153ba44" class="outline-2">
|
||||
<h2 id="org153ba44"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org8ce3eb3" class="outline-2">
|
||||
<h2 id="org8ce3eb3"><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
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:06</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdc92a45">1. Context</a>
|
||||
<li><a href="#org402d018">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org79bb81a">1.1. Data structure</a></li>
|
||||
<li><a href="#org14ea237">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc1ff64f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org830fdf4">1.4. Access functions</a>
|
||||
<li><a href="#orgda7686c">1.1. Data structure</a></li>
|
||||
<li><a href="#orga32fb08">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org388438c">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc0767ae">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6919f3b">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgb02e523">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50f188e">1.5. Update</a>
|
||||
<li><a href="#org29e1417">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org445e470">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org84d1348">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22d305e">2. Computation</a>
|
||||
<li><a href="#org7d90c05">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbefbbc">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org27657b7">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org2f217df">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org22986da">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org641d2bd">2.2.1. Get</a></li>
|
||||
<li><a href="#orga4bf068">2.2.2. Provide</a></li>
|
||||
<li><a href="#org16c0eb8">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgf70d996">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org1c0fe94">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbef5add">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga9e29df">2.2.3. Compute</a></li>
|
||||
<li><a href="#org1091349">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ededa7">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1739f7a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org3ba89e0">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd1fd207">2.3.2. Provide</a></li>
|
||||
<li><a href="#org367b27c">2.3.3. Compute</a></li>
|
||||
<li><a href="#org25e3f89">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org664cc39">2.3.1. Get</a></li>
|
||||
<li><a href="#org0e53ede">2.3.2. Provide</a></li>
|
||||
<li><a href="#org412a177">2.3.3. Compute</a></li>
|
||||
<li><a href="#org13eebfc">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60c2cf1">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgca052a3">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org538f7e0">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgf07a13a">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org861f71d">2.4.1. Compute</a></li>
|
||||
<li><a href="#org7cc96a0">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf12ebe8">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1a4a903">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org7f1a2ef">2.5.1. Compute</a></li>
|
||||
<li><a href="#org9f6be52">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgd47e0f4">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb25c2ce">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e7095f">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgd4a18a0">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org7646dd1">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org0fe6f19">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc37727e">2.7. Test</a></li>
|
||||
<li><a href="#org910f745">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc92a45" class="outline-2">
|
||||
<h2 id="orgdc92a45"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org402d018" class="outline-2">
|
||||
<h2 id="org402d018"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79bb81a" class="outline-3">
|
||||
<h3 id="org79bb81a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgda7686c" class="outline-3">
|
||||
<h3 id="orgda7686c"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14ea237" class="outline-3">
|
||||
<h3 id="org14ea237"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga32fb08" class="outline-3">
|
||||
<h3 id="orga32fb08"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1ff64f" class="outline-3">
|
||||
<h3 id="orgc1ff64f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org388438c" class="outline-3">
|
||||
<h3 id="org388438c"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org830fdf4" class="outline-3">
|
||||
<h3 id="org830fdf4"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgc0767ae" class="outline-3">
|
||||
<h3 id="orgc0767ae"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6919f3b" class="outline-4">
|
||||
<h4 id="org6919f3b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgb02e523" class="outline-4">
|
||||
<h4 id="orgb02e523"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50f188e" class="outline-3">
|
||||
<h3 id="org50f188e"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org29e1417" class="outline-3">
|
||||
<h3 id="org29e1417"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org445e470" class="outline-4">
|
||||
<h4 id="org445e470"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org84d1348" class="outline-4">
|
||||
<h4 id="org84d1348"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22d305e" class="outline-2">
|
||||
<h2 id="org22d305e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7d90c05" class="outline-2">
|
||||
<h2 id="org7d90c05"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfbefbbc" class="outline-3">
|
||||
<h3 id="orgfbefbbc"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org2f217df" class="outline-3">
|
||||
<h3 id="org2f217df"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org27657b7" class="outline-3">
|
||||
<h3 id="org27657b7"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org22986da" class="outline-3">
|
||||
<h3 id="org22986da"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org641d2bd" class="outline-4">
|
||||
<h4 id="org641d2bd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1c0fe94" class="outline-4">
|
||||
<h4 id="org1c0fe94"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4bf068" class="outline-4">
|
||||
<h4 id="orga4bf068"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbef5add" class="outline-4">
|
||||
<h4 id="orgbef5add"><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_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c0eb8" class="outline-4">
|
||||
<h4 id="org16c0eb8"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orga9e29df" class="outline-4">
|
||||
<h4 id="orga9e29df"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga68500d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a14a51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf70d996" class="outline-4">
|
||||
<h4 id="orgf70d996"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org1091349" class="outline-4">
|
||||
<h4 id="org1091349"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ededa7" class="outline-3">
|
||||
<h3 id="org4ededa7"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1739f7a" class="outline-3">
|
||||
<h3 id="org1739f7a"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org3ba89e0" class="outline-4">
|
||||
<h4 id="org3ba89e0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org664cc39" class="outline-4">
|
||||
<h4 id="org664cc39"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1fd207" class="outline-4">
|
||||
<h4 id="orgd1fd207"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0e53ede" class="outline-4">
|
||||
<h4 id="org0e53ede"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org367b27c" class="outline-4">
|
||||
<h4 id="org367b27c"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org412a177" class="outline-4">
|
||||
<h4 id="org412a177"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org70dbba6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3754e21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25e3f89" class="outline-4">
|
||||
<h4 id="org25e3f89"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org13eebfc" class="outline-4">
|
||||
<h4 id="org13eebfc"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60c2cf1" class="outline-3">
|
||||
<h3 id="org60c2cf1"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgca052a3" class="outline-3">
|
||||
<h3 id="orgca052a3"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org538f7e0" class="outline-4">
|
||||
<h4 id="org538f7e0"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org861f71d" class="outline-4">
|
||||
<h4 id="org861f71d"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgc7b9121" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83a30d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf07a13a" class="outline-4">
|
||||
<h4 id="orgf07a13a"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7cc96a0" class="outline-4">
|
||||
<h4 id="org7cc96a0"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf12ebe8" class="outline-3">
|
||||
<h3 id="orgf12ebe8"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1a4a903" class="outline-3">
|
||||
<h3 id="org1a4a903"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org7f1a2ef" class="outline-4">
|
||||
<h4 id="org7f1a2ef"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgd47e0f4" class="outline-4">
|
||||
<h4 id="orgd47e0f4"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgfd7b65e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4ec310" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f6be52" class="outline-4">
|
||||
<h4 id="org9f6be52"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb25c2ce" class="outline-4">
|
||||
<h4 id="orgb25c2ce"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e7095f" class="outline-3">
|
||||
<h3 id="org2e7095f"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgd4a18a0" class="outline-3">
|
||||
<h3 id="orgd4a18a0"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7646dd1" class="outline-4">
|
||||
<h4 id="org7646dd1"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0fe6f19" class="outline-4">
|
||||
<h4 id="org0fe6f19"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc37727e" class="outline-3">
|
||||
<h3 id="orgc37727e"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org910f745" class="outline-3">
|
||||
<h3 id="org910f745"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org70ad2ce">1. Context</a>
|
||||
<li><a href="#orgfc02121">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org67360c3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc9bd959">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd86eaad">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9b6c498">1.4. Test</a></li>
|
||||
<li><a href="#orged233c9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc9310e1">1.2. Access functions</a></li>
|
||||
<li><a href="#org3b7a754">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgeb6c343">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec5dd7b">2. Computation</a>
|
||||
<li><a href="#orgb08e655">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6988dff">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orge5aa540">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5a9b4cc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd11ef3e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org631d9fd">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd3f3cae">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ba4ac0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8611164">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfd182cf">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org3c30019">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1816f8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb68b428">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga22347c">2.2.3. Test</a></li>
|
||||
<li><a href="#orgdc787d8">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a84c9b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5f9a767">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-org70ad2ce" class="outline-2">
|
||||
<h2 id="org70ad2ce"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfc02121" class="outline-2">
|
||||
<h2 id="orgfc02121"><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-org67360c3" class="outline-3">
|
||||
<h3 id="org67360c3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orged233c9" class="outline-3">
|
||||
<h3 id="orged233c9"><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-orgc9bd959" class="outline-3">
|
||||
<h3 id="orgc9bd959"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc9310e1" class="outline-3">
|
||||
<h3 id="orgc9310e1"><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-orgd86eaad" class="outline-3">
|
||||
<h3 id="orgd86eaad"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3b7a754" class="outline-3">
|
||||
<h3 id="org3b7a754"><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-org9b6c498" class="outline-3">
|
||||
<h3 id="org9b6c498"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgeb6c343" class="outline-3">
|
||||
<h3 id="orgeb6c343"><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-orgec5dd7b" class="outline-2">
|
||||
<h2 id="orgec5dd7b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb08e655" class="outline-2">
|
||||
<h2 id="orgb08e655"><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-org6988dff" class="outline-3">
|
||||
<h3 id="org6988dff"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orge5aa540" class="outline-3">
|
||||
<h3 id="orge5aa540"><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-org5a9b4cc" class="outline-4">
|
||||
<h4 id="org5a9b4cc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3f3cae" class="outline-4">
|
||||
<h4 id="orgd3f3cae"><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-orgd11ef3e" class="outline-4">
|
||||
<h4 id="orgd11ef3e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ba4ac0" class="outline-4">
|
||||
<h4 id="org2ba4ac0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgbcbe1c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca90bd0" 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-org631d9fd" class="outline-4">
|
||||
<h4 id="org631d9fd"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8611164" class="outline-4">
|
||||
<h4 id="org8611164"><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-orgfd182cf" class="outline-3">
|
||||
<h3 id="orgfd182cf"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org3c30019" class="outline-3">
|
||||
<h3 id="org3c30019"><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-orgb1816f8" class="outline-4">
|
||||
<h4 id="orgb1816f8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc787d8" class="outline-4">
|
||||
<h4 id="orgdc787d8"><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-orgb68b428" class="outline-4">
|
||||
<h4 id="orgb68b428"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1a84c9b" class="outline-4">
|
||||
<h4 id="org1a84c9b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org7a68d72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5abdb56" 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-orga22347c" class="outline-4">
|
||||
<h4 id="orga22347c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5f9a767" class="outline-4">
|
||||
<h4 id="org5f9a767"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org15a22c7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5354b6c">2. Precision</a></li>
|
||||
<li><a href="#org7d8cb5f">3. Range</a></li>
|
||||
<li><a href="#orge1730a9">4. Helper functions</a></li>
|
||||
<li><a href="#org4747e77">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcd77e71">2. Precision</a></li>
|
||||
<li><a href="#org4e97ea8">3. Range</a></li>
|
||||
<li><a href="#org744afa4">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15a22c7" class="outline-2">
|
||||
<h2 id="org15a22c7"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org4747e77" class="outline-2">
|
||||
<h2 id="org4747e77"><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="org067869e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1a4f45" 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-org5354b6c" class="outline-2">
|
||||
<h2 id="org5354b6c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgcd77e71" class="outline-2">
|
||||
<h2 id="orgcd77e71"><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-org7d8cb5f" class="outline-2">
|
||||
<h2 id="org7d8cb5f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org4e97ea8" class="outline-2">
|
||||
<h2 id="org4e97ea8"><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-orge1730a9" class="outline-2">
|
||||
<h2 id="orge1730a9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org744afa4" class="outline-2">
|
||||
<h2 id="org744afa4"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org9d26536">1. Context</a>
|
||||
<li><a href="#org0b067ed">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd3639a">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a688f6">1.2. Access functions</a>
|
||||
<li><a href="#org0041222">1.1. Data structure</a></li>
|
||||
<li><a href="#org5db96b8">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org83c5d3c">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgf69f8ac">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org7bb39fa">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org1cb5854">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d182b6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgff71700">1.4. Test</a></li>
|
||||
<li><a href="#org940322b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org303a941">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d26536" class="outline-2">
|
||||
<h2 id="org9d26536"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0b067ed" class="outline-2">
|
||||
<h2 id="org0b067ed"><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-orgbd3639a" class="outline-3">
|
||||
<h3 id="orgbd3639a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0041222" class="outline-3">
|
||||
<h3 id="org0041222"><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-org6a688f6" class="outline-3">
|
||||
<h3 id="org6a688f6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5db96b8" class="outline-3">
|
||||
<h3 id="org5db96b8"><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-org83c5d3c" class="outline-4">
|
||||
<h4 id="org83c5d3c"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org7bb39fa" class="outline-4">
|
||||
<h4 id="org7bb39fa"><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-orgf69f8ac" class="outline-4">
|
||||
<h4 id="orgf69f8ac"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org1cb5854" class="outline-4">
|
||||
<h4 id="org1cb5854"><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-org0d182b6" class="outline-3">
|
||||
<h3 id="org0d182b6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org940322b" class="outline-3">
|
||||
<h3 id="org940322b"><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-orgff71700" class="outline-3">
|
||||
<h3 id="orgff71700"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org303a941" class="outline-3">
|
||||
<h3 id="org303a941"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:15 -->
|
||||
<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>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org51e8261">1. Headers</a></li>
|
||||
<li><a href="#orgbdae728">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org90cbb91">1. Headers</a></li>
|
||||
<li><a href="#orga4bc597">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orga53f18b">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org079e8cb">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org38e888a">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org2393fbd">2.1.2. API</a></li>
|
||||
<li><a href="#org8377845">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org066d007">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgfc5635f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org1ca843d">2.1.2. API</a></li>
|
||||
<li><a href="#org480c0b5">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb29b165">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc57b06">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org593d380">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2e4fcc">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7547cd1">2.1.6. C sources</a></li>
|
||||
<li><a href="#org8c98357">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9a17c28">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgff23aa1">2.1.9. Tests</a></li>
|
||||
<li><a href="#org7aa8a3e">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0663894">2.1.6. C sources</a></li>
|
||||
<li><a href="#orga5efdba">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org92dea00">2.1.8. Performance</a></li>
|
||||
<li><a href="#org8338b7c">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e5baf5">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org19e6b7b">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf49bfee">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org6d901b7">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdd9285e">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orge7aa94c">3.1.2. API</a></li>
|
||||
<li><a href="#org6892449">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org855e759">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1c5eaf5">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org0e58581">3.1.2. API</a></li>
|
||||
<li><a href="#org5c65f1e">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb6803bd">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6c0301f">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org30a4074">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9ad915">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga5b49ab">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgd1f1731">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3d9431d">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgbb6261c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc50f818">3.1.6. C sources</a></li>
|
||||
<li><a href="#org9a7b717">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org56ffa67">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7068dff">4. Woodbury 2x2</a>
|
||||
<li><a href="#org60cefe0">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org1a0ab02">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgddc530f">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2f7afbf">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org46955f4">4.1.2. API</a></li>
|
||||
<li><a href="#org79115a5">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbbafcff">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org531ba7d">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org7493bd7">4.1.2. API</a></li>
|
||||
<li><a href="#org2600c35">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org0333bff">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf962b41">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org1b9a745">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1111143">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd7c7d26">4.1.6. C sources</a></li>
|
||||
<li><a href="#org7dd147c">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org29a98d5">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgb5a6a5f">4.1.9. Tests</a></li>
|
||||
<li><a href="#org3721ff2">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb75d00e">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgfb82f6d">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd580829">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgbf52f84">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c0cc61">5. Woodbury 3x3</a>
|
||||
<li><a href="#org23f6d15">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org46a4e9a">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org51f4687">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga097bd8">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org1b19e4b">5.1.2. API</a></li>
|
||||
<li><a href="#org96057fc">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb49f838">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org154b819">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf67d3ef">5.1.2. API</a></li>
|
||||
<li><a href="#org78c6357">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org0a49279">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6e9bdd9">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org73a4ab3">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb03cb56">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7a6d82f">5.1.6. C sources</a></li>
|
||||
<li><a href="#org1bd19f5">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgde6286f">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgd970314">5.1.9. Tests</a></li>
|
||||
<li><a href="#org6defb50">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7db0a9d">5.1.6. C sources</a></li>
|
||||
<li><a href="#org42bfd76">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3c4ca5e">5.1.8. Performance</a></li>
|
||||
<li><a href="#org1fcaa14">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2274381">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org3fccbcf">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3d073f1">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org9ca687f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc4f12a3">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgea86d72">6.1.2. API</a></li>
|
||||
<li><a href="#orgaa02524">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org9a226f7">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf5ae5f2">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org2b60405">6.1.2. API</a></li>
|
||||
<li><a href="#orgbb3453c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org6689d0d">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6a8aaf8">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org317b4ca">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc92937a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd83ca7c">6.1.6. C source</a></li>
|
||||
<li><a href="#orgfbd309c">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge59bb9e">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgf8ffd4b">6.1.9. Test</a></li>
|
||||
<li><a href="#orge06052a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd4771ea">6.1.6. C source</a></li>
|
||||
<li><a href="#orgb809419">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5d4cc81">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org5863f47">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e2717f">7. End of files</a></li>
|
||||
<li><a href="#orgd99c5a0">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51e8261" class="outline-2">
|
||||
<h2 id="org51e8261"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org90cbb91" class="outline-2">
|
||||
<h2 id="org90cbb91"><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>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbdae728" class="outline-2">
|
||||
<h2 id="orgbdae728"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga4bc597" class="outline-2">
|
||||
<h2 id="orga4bc597"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga53f18b" class="outline-3">
|
||||
<h3 id="orga53f18b"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org079e8cb" class="outline-3">
|
||||
<h3 id="org079e8cb"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38e888a" class="outline-4">
|
||||
<h4 id="org38e888a"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgfc5635f" class="outline-4">
|
||||
<h4 id="orgfc5635f"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2393fbd" class="outline-4">
|
||||
<h4 id="org2393fbd"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org1ca843d" class="outline-4">
|
||||
<h4 id="org1ca843d"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org3820887" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86b9735" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8377845" class="outline-4">
|
||||
<h4 id="org8377845"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org480c0b5" class="outline-4">
|
||||
<h4 id="org480c0b5"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org066d007" class="outline-4">
|
||||
<h4 id="org066d007"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb29b165" class="outline-4">
|
||||
<h4 id="orgb29b165"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc57b06" class="outline-5">
|
||||
<h5 id="orgfc57b06"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org593d380" class="outline-5">
|
||||
<h5 id="org593d380"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2e4fcc" class="outline-4">
|
||||
<h4 id="orgf2e4fcc"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7aa8a3e" class="outline-4">
|
||||
<h4 id="org7aa8a3e"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7547cd1" class="outline-4">
|
||||
<h4 id="org7547cd1"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org0663894" class="outline-4">
|
||||
<h4 id="org0663894"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -921,7 +921,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge8f5c77"><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_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org296abd7"><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_sm_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,
|
||||
@ -997,7 +997,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org76238ff"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb643f03"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1081,7 +1081,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org330e075"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5031c34"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2721,14 +2721,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c98357" class="outline-4">
|
||||
<h4 id="org8c98357"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga5efdba" class="outline-4">
|
||||
<h4 id="orga5efdba"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a17c28" class="outline-4">
|
||||
<h4 id="org9a17c28"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org92dea00" class="outline-4">
|
||||
<h4 id="org92dea00"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2737,8 +2737,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgff23aa1" class="outline-4">
|
||||
<h4 id="orgff23aa1"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org8338b7c" class="outline-4">
|
||||
<h4 id="org8338b7c"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2806,17 +2806,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7e5baf5" class="outline-2">
|
||||
<h2 id="org7e5baf5"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org19e6b7b" class="outline-2">
|
||||
<h2 id="org19e6b7b"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf49bfee" class="outline-3">
|
||||
<h3 id="orgf49bfee"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org6d901b7" class="outline-3">
|
||||
<h3 id="org6d901b7"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd9285e" class="outline-4">
|
||||
<h4 id="orgdd9285e"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1c5eaf5" class="outline-4">
|
||||
<h4 id="org1c5eaf5"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2844,10 +2844,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7aa94c" class="outline-4">
|
||||
<h4 id="orge7aa94c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org0e58581" class="outline-4">
|
||||
<h4 id="org0e58581"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org58c4a59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org188610b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2956,8 +2956,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6892449" class="outline-4">
|
||||
<h4 id="org6892449"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5c65f1e" class="outline-4">
|
||||
<h4 id="org5c65f1e"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2974,8 +2974,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org855e759" class="outline-4">
|
||||
<h4 id="org855e759"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb6803bd" class="outline-4">
|
||||
<h4 id="orgb6803bd"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3091,8 +3091,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c0301f" class="outline-5">
|
||||
<h5 id="org6c0301f"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org30a4074" class="outline-5">
|
||||
<h5 id="org30a4074"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3105,8 +3105,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9ad915" class="outline-4">
|
||||
<h4 id="orgb9ad915"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgbb6261c" class="outline-4">
|
||||
<h4 id="orgbb6261c"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3161,8 +3161,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5b49ab" class="outline-4">
|
||||
<h4 id="orga5b49ab"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc50f818" class="outline-4">
|
||||
<h4 id="orgc50f818"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3251,7 +3251,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org2cb63c5"><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_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="org4cbb9dd"><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_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</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,
|
||||
@ -3335,7 +3335,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgec4e19c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc706f99"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3427,7 +3427,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org9aa9d37"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org0f00095"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5416,14 +5416,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1f1731" class="outline-4">
|
||||
<h4 id="orgd1f1731"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org9a7b717" class="outline-4">
|
||||
<h4 id="org9a7b717"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d9431d" class="outline-4">
|
||||
<h4 id="org3d9431d"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org56ffa67" class="outline-4">
|
||||
<h4 id="org56ffa67"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5435,17 +5435,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7068dff" class="outline-2">
|
||||
<h2 id="org7068dff"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org60cefe0" class="outline-2">
|
||||
<h2 id="org60cefe0"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1a0ab02" class="outline-3">
|
||||
<h3 id="org1a0ab02"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgddc530f" class="outline-3">
|
||||
<h3 id="orgddc530f"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f7afbf" class="outline-4">
|
||||
<h4 id="org2f7afbf"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org531ba7d" class="outline-4">
|
||||
<h4 id="org531ba7d"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5469,10 +5469,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46955f4" class="outline-4">
|
||||
<h4 id="org46955f4"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org7493bd7" class="outline-4">
|
||||
<h4 id="org7493bd7"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org2d45e37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11135dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5553,8 +5553,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79115a5" class="outline-4">
|
||||
<h4 id="org79115a5"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2600c35" class="outline-4">
|
||||
<h4 id="org2600c35"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5568,8 +5568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbafcff" class="outline-4">
|
||||
<h4 id="orgbbafcff"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0333bff" class="outline-4">
|
||||
<h4 id="org0333bff"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5705,8 +5705,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf962b41" class="outline-5">
|
||||
<h5 id="orgf962b41"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org1b9a745" class="outline-5">
|
||||
<h5 id="org1b9a745"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5719,8 +5719,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1111143" class="outline-4">
|
||||
<h4 id="org1111143"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org3721ff2" class="outline-4">
|
||||
<h4 id="org3721ff2"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<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> (
|
||||
@ -5763,8 +5763,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7c7d26" class="outline-4">
|
||||
<h4 id="orgd7c7d26"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb75d00e" class="outline-4">
|
||||
<h4 id="orgb75d00e"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<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>,
|
||||
@ -5854,7 +5854,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org2de6143"><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="org3fa5a63"><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,
|
||||
@ -7804,14 +7804,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dd147c" class="outline-4">
|
||||
<h4 id="org7dd147c"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfb82f6d" class="outline-4">
|
||||
<h4 id="orgfb82f6d"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29a98d5" class="outline-4">
|
||||
<h4 id="org29a98d5"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgd580829" class="outline-4">
|
||||
<h4 id="orgd580829"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7820,8 +7820,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5a6a5f" class="outline-4">
|
||||
<h4 id="orgb5a6a5f"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgbf52f84" class="outline-4">
|
||||
<h4 id="orgbf52f84"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7858,17 +7858,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5c0cc61" class="outline-2">
|
||||
<h2 id="org5c0cc61"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org23f6d15" class="outline-2">
|
||||
<h2 id="org23f6d15"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org46a4e9a" class="outline-3">
|
||||
<h3 id="org46a4e9a"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org51f4687" class="outline-3">
|
||||
<h3 id="org51f4687"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga097bd8" class="outline-4">
|
||||
<h4 id="orga097bd8"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org154b819" class="outline-4">
|
||||
<h4 id="org154b819"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7892,10 +7892,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b19e4b" class="outline-4">
|
||||
<h4 id="org1b19e4b"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgf67d3ef" class="outline-4">
|
||||
<h4 id="orgf67d3ef"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org0b823fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13c1279" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7976,8 +7976,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96057fc" class="outline-4">
|
||||
<h4 id="org96057fc"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org78c6357" class="outline-4">
|
||||
<h4 id="org78c6357"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7991,8 +7991,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb49f838" class="outline-4">
|
||||
<h4 id="orgb49f838"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0a49279" class="outline-4">
|
||||
<h4 id="org0a49279"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8137,8 +8137,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e9bdd9" class="outline-5">
|
||||
<h5 id="org6e9bdd9"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org73a4ab3" class="outline-5">
|
||||
<h5 id="org73a4ab3"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8151,8 +8151,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb03cb56" class="outline-4">
|
||||
<h4 id="orgb03cb56"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6defb50" class="outline-4">
|
||||
<h4 id="org6defb50"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<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> (
|
||||
@ -8195,8 +8195,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a6d82f" class="outline-4">
|
||||
<h4 id="org7a6d82f"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org7db0a9d" class="outline-4">
|
||||
<h4 id="org7db0a9d"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<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>,
|
||||
@ -8306,7 +8306,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org0cb7ba4"><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_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgf218c80"><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_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,
|
||||
@ -10676,14 +10676,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bd19f5" class="outline-4">
|
||||
<h4 id="org1bd19f5"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org42bfd76" class="outline-4">
|
||||
<h4 id="org42bfd76"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde6286f" class="outline-4">
|
||||
<h4 id="orgde6286f"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3c4ca5e" class="outline-4">
|
||||
<h4 id="org3c4ca5e"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10692,8 +10692,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd970314" class="outline-4">
|
||||
<h4 id="orgd970314"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org1fcaa14" class="outline-4">
|
||||
<h4 id="org1fcaa14"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10730,17 +10730,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2274381" class="outline-2">
|
||||
<h2 id="org2274381"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org3fccbcf" class="outline-2">
|
||||
<h2 id="org3fccbcf"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org3d073f1" class="outline-3">
|
||||
<h3 id="org3d073f1"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org9ca687f" class="outline-3">
|
||||
<h3 id="org9ca687f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4f12a3" class="outline-4">
|
||||
<h4 id="orgc4f12a3"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf5ae5f2" class="outline-4">
|
||||
<h4 id="orgf5ae5f2"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10764,10 +10764,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea86d72" class="outline-4">
|
||||
<h4 id="orgea86d72"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org2b60405" class="outline-4">
|
||||
<h4 id="org2b60405"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org9ac94b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6eda522" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10855,8 +10855,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa02524" class="outline-4">
|
||||
<h4 id="orgaa02524"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgbb3453c" class="outline-4">
|
||||
<h4 id="orgbb3453c"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10871,8 +10871,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a226f7" class="outline-4">
|
||||
<h4 id="org9a226f7"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6689d0d" class="outline-4">
|
||||
<h4 id="org6689d0d"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10951,8 +10951,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a8aaf8" class="outline-5">
|
||||
<h5 id="org6a8aaf8"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org317b4ca" class="outline-5">
|
||||
<h5 id="org317b4ca"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10965,8 +10965,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc92937a" class="outline-4">
|
||||
<h4 id="orgc92937a"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge06052a" class="outline-4">
|
||||
<h4 id="orge06052a"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -11012,11 +11012,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd83ca7c" class="outline-4">
|
||||
<h4 id="orgd83ca7c"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd4771ea" class="outline-4">
|
||||
<h4 id="orgd4771ea"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org7649a0b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org61af4e5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11420,14 +11420,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbd309c" class="outline-4">
|
||||
<h4 id="orgfbd309c"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb809419" class="outline-4">
|
||||
<h4 id="orgb809419"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge59bb9e" class="outline-4">
|
||||
<h4 id="orge59bb9e"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org5d4cc81" class="outline-4">
|
||||
<h4 id="org5d4cc81"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11435,8 +11435,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8ffd4b" class="outline-4">
|
||||
<h4 id="orgf8ffd4b"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org5863f47" class="outline-4">
|
||||
<h4 id="org5863f47"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11474,8 +11474,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org9e2717f" class="outline-2">
|
||||
<h2 id="org9e2717f"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgd99c5a0" class="outline-2">
|
||||
<h2 id="orgd99c5a0"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<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);
|
||||
@ -11489,7 +11489,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:15</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org5cb869f">1. CHBrClF</a>
|
||||
<li><a href="#org101ddb8">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org0ae12e8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3436c4b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org5d8800a">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd164018">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org4d65ca3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7a7b7cd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org88b1c94">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgfcefa75">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2592bd8">2. N2</a>
|
||||
<li><a href="#org3e32a6c">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org9e6ce31">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org98d65ce">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7d8dbea">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org89ac375">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge88ff6a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1ecf394">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cb869f" class="outline-2">
|
||||
<h2 id="org5cb869f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org101ddb8" class="outline-2">
|
||||
<h2 id="org101ddb8"><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-org0ae12e8" class="outline-3">
|
||||
<h3 id="org0ae12e8"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org4d65ca3" class="outline-3">
|
||||
<h3 id="org4d65ca3"><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-org3436c4b" class="outline-3">
|
||||
<h3 id="org3436c4b"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7a7b7cd" class="outline-3">
|
||||
<h3 id="org7a7b7cd"><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-org5d8800a" class="outline-3">
|
||||
<h3 id="org5d8800a"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org88b1c94" class="outline-3">
|
||||
<h3 id="org88b1c94"><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-orgd164018" class="outline-3">
|
||||
<h3 id="orgd164018"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgfcefa75" class="outline-3">
|
||||
<h3 id="orgfcefa75"><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-org2592bd8" class="outline-2">
|
||||
<h2 id="org2592bd8"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org3e32a6c" class="outline-2">
|
||||
<h2 id="org3e32a6c"><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-org9e6ce31" class="outline-3">
|
||||
<h3 id="org9e6ce31"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org89ac375" class="outline-3">
|
||||
<h3 id="org89ac375"><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-org98d65ce" class="outline-3">
|
||||
<h3 id="org98d65ce"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orge88ff6a" class="outline-3">
|
||||
<h3 id="orge88ff6a"><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-org7d8dbea" class="outline-3">
|
||||
<h3 id="org7d8dbea"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org1ecf394" class="outline-3">
|
||||
<h3 id="org1ecf394"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:06 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org6272521">1. Local functions</a>
|
||||
<li><a href="#orgf95d466">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga256aee">1.1. Open file</a></li>
|
||||
<li><a href="#org4d259bf">1.2. Electron</a></li>
|
||||
<li><a href="#org2cf14c0">1.3. Nucleus</a>
|
||||
<li><a href="#org1624bc1">1.1. Open file</a></li>
|
||||
<li><a href="#orge43ea03">1.2. Electron</a></li>
|
||||
<li><a href="#org5218efa">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org13fae05">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbd1e1a7">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4c838ef">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgc21b420">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org98a2c33">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org852957a">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d59bf6">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orga9d7a81">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org78f4387">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3b047f0">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9b7ccd1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org03168ad">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org24e9dd2">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7191abe">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8e0ad89">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org438c9d3">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org56819ba">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgde6854d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5aee02d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org38e25bc">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0e0383d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc636e2a">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org643071f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0c74fa2">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd8fa60b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org93e6f95">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org69c548b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org3ec7478">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5c81a2a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org34a2ade">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org19821f9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9d3f462">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgffb6796">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org902cbb0">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org06d4469">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5489531">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org138c424">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org733522e">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org3b7a85c">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3f6601f">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org0909103">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0dcb0f2">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a6a944">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgfbddbd9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b0859c">2. Read everything</a></li>
|
||||
<li><a href="#orgc6385ff">3. Test</a>
|
||||
<li><a href="#orgea8c6ab">2. Read everything</a></li>
|
||||
<li><a href="#org099b42c">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org05e5adc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc366f45">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdb1ee1d">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org128bda6">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge07325c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org3a97bfa">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4f0499b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org4487837">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-org6272521" class="outline-2">
|
||||
<h2 id="org6272521"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgf95d466" class="outline-2">
|
||||
<h2 id="orgf95d466"><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-orga256aee" class="outline-3">
|
||||
<h3 id="orga256aee"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org1624bc1" class="outline-3">
|
||||
<h3 id="org1624bc1"><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-org4d259bf" class="outline-3">
|
||||
<h3 id="org4d259bf"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orge43ea03" class="outline-3">
|
||||
<h3 id="orge43ea03"><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-org2cf14c0" class="outline-3">
|
||||
<h3 id="org2cf14c0"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org5218efa" class="outline-3">
|
||||
<h3 id="org5218efa"><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-org13fae05" class="outline-4">
|
||||
<h4 id="org13fae05"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgc21b420" class="outline-4">
|
||||
<h4 id="orgc21b420"><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-orgbd1e1a7" class="outline-4">
|
||||
<h4 id="orgbd1e1a7"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org98a2c33" class="outline-4">
|
||||
<h4 id="org98a2c33"><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-org4c838ef" class="outline-4">
|
||||
<h4 id="org4c838ef"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org852957a" class="outline-4">
|
||||
<h4 id="org852957a"><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-org2d59bf6" class="outline-3">
|
||||
<h3 id="org2d59bf6"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orga9d7a81" class="outline-3">
|
||||
<h3 id="orga9d7a81"><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-org78f4387" class="outline-4">
|
||||
<h4 id="org78f4387"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org643071f" class="outline-4">
|
||||
<h4 id="org643071f"><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-org3b047f0" class="outline-4">
|
||||
<h4 id="org3b047f0"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0c74fa2" class="outline-4">
|
||||
<h4 id="org0c74fa2"><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-org9b7ccd1" class="outline-4">
|
||||
<h4 id="org9b7ccd1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgd8fa60b" class="outline-4">
|
||||
<h4 id="orgd8fa60b"><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-org03168ad" class="outline-4">
|
||||
<h4 id="org03168ad"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org93e6f95" class="outline-4">
|
||||
<h4 id="org93e6f95"><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-org24e9dd2" class="outline-4">
|
||||
<h4 id="org24e9dd2"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org69c548b" class="outline-4">
|
||||
<h4 id="org69c548b"><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-org7191abe" class="outline-4">
|
||||
<h4 id="org7191abe"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org3ec7478" class="outline-4">
|
||||
<h4 id="org3ec7478"><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-org8e0ad89" class="outline-4">
|
||||
<h4 id="org8e0ad89"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5c81a2a" class="outline-4">
|
||||
<h4 id="org5c81a2a"><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-org438c9d3" class="outline-4">
|
||||
<h4 id="org438c9d3"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org34a2ade" class="outline-4">
|
||||
<h4 id="org34a2ade"><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-org56819ba" class="outline-4">
|
||||
<h4 id="org56819ba"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org19821f9" class="outline-4">
|
||||
<h4 id="org19821f9"><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-orgde6854d" class="outline-4">
|
||||
<h4 id="orgde6854d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org9d3f462" class="outline-4">
|
||||
<h4 id="org9d3f462"><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-org5aee02d" class="outline-4">
|
||||
<h4 id="org5aee02d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgffb6796" class="outline-4">
|
||||
<h4 id="orgffb6796"><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-org38e25bc" class="outline-4">
|
||||
<h4 id="org38e25bc"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org902cbb0" class="outline-4">
|
||||
<h4 id="org902cbb0"><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-org0e0383d" class="outline-4">
|
||||
<h4 id="org0e0383d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org06d4469" class="outline-4">
|
||||
<h4 id="org06d4469"><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-orgc636e2a" class="outline-4">
|
||||
<h4 id="orgc636e2a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org5489531" class="outline-4">
|
||||
<h4 id="org5489531"><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-org138c424" class="outline-3">
|
||||
<h3 id="org138c424"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org733522e" class="outline-3">
|
||||
<h3 id="org733522e"><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-org3b7a85c" class="outline-4">
|
||||
<h4 id="org3b7a85c"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org0909103" class="outline-4">
|
||||
<h4 id="org0909103"><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-org3f6601f" class="outline-4">
|
||||
<h4 id="org3f6601f"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org0dcb0f2" class="outline-4">
|
||||
<h4 id="org0dcb0f2"><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-org3a6a944" class="outline-3">
|
||||
<h3 id="org3a6a944"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgfbddbd9" class="outline-3">
|
||||
<h3 id="orgfbddbd9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0b0859c" class="outline-2">
|
||||
<h2 id="org0b0859c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgea8c6ab" class="outline-2">
|
||||
<h2 id="orgea8c6ab"><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-orgc6385ff" class="outline-2">
|
||||
<h2 id="orgc6385ff"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org099b42c" class="outline-2">
|
||||
<h2 id="org099b42c"><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-org05e5adc" class="outline-4">
|
||||
<h4 id="org05e5adc"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge07325c" class="outline-4">
|
||||
<h4 id="orge07325c"><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-orgc366f45" class="outline-4">
|
||||
<h4 id="orgc366f45"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org3a97bfa" class="outline-4">
|
||||
<h4 id="org3a97bfa"><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-orgdb1ee1d" class="outline-4">
|
||||
<h4 id="orgdb1ee1d"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4f0499b" class="outline-4">
|
||||
<h4 id="org4f0499b"><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-org128bda6" class="outline-4">
|
||||
<h4 id="org128bda6"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org4487837" class="outline-4">
|
||||
<h4 id="org4487837"><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: 2023-09-11 Mon 15:06</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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>
|
||||
<!-- 2023-09-11 Mon 15:07 -->
|
||||
<!-- 2023-09-12 Tue 09:14 -->
|
||||
<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="#org62bce78">1. Verificarlo probes</a>
|
||||
<li><a href="#org6f70c78">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8d94a2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6f405e7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf25f7d9">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf874746">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3cd243a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgee735e2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org5882e22">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf57bc3f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdeae92c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3e4bd6e">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="#orgc2e9721">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgd3b2b4f">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62bce78" class="outline-2">
|
||||
<h2 id="org62bce78"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org6f70c78" class="outline-2">
|
||||
<h2 id="org6f70c78"><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-orgf8d94a2" class="outline-3">
|
||||
<h3 id="orgf8d94a2"><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-orgee735e2" class="outline-3">
|
||||
<h3 id="orgee735e2"><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-org6f405e7" class="outline-3">
|
||||
<h3 id="org6f405e7"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org5882e22" class="outline-3">
|
||||
<h3 id="org5882e22"><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-orgf25f7d9" class="outline-3">
|
||||
<h3 id="orgf25f7d9"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgf57bc3f" class="outline-3">
|
||||
<h3 id="orgf57bc3f"><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-orgf874746" class="outline-3">
|
||||
<h3 id="orgf874746"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgdeae92c" class="outline-3">
|
||||
<h3 id="orgdeae92c"><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-org3cd243a" class="outline-3">
|
||||
<h3 id="org3cd243a"><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-org3e4bd6e" class="outline-3">
|
||||
<h3 id="org3e4bd6e"><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-orgc2e9721" class="outline-2">
|
||||
<h2 id="orgc2e9721"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgd3b2b4f" class="outline-2">
|
||||
<h2 id="orgd3b2b4f"><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: 2023-09-11 Mon 15:07</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:14</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