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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-10-06 Thu 08:28 -->
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<!-- 2022-10-06 Thu 20:41 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
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||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-10-06 Thu 08:28 -->
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||||
<!-- 2022-10-06 Thu 20:41 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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||||
<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org71be4eb">1. Installing QMCkl</a>
|
||||
<li><a href="#orgfe6a257">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga58545d">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8e91014">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orge92a764">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgf9557e1">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="#org8ef68fb">2. Using QMCkl</a></li>
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||||
<li><a href="#org81d26b0">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgb08296c">2. Using QMCkl</a></li>
|
||||
<li><a href="#org8d9db88">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgc4bf439">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgc667ab1">3.2. Source code editing</a></li>
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||||
<li><a href="#org1b079ac">3.3. Choice of the programming language</a></li>
|
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<li><a href="#org57d3add">3.4. Coding rules</a></li>
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||||
<li><a href="#org0fef2e3">3.5. Design of the library</a></li>
|
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<li><a href="#org294b9aa">3.6. Naming conventions</a></li>
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||||
<li><a href="#org4629c23">3.7. Application programming interface</a></li>
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<li><a href="#org0e39b87">3.8. Global state</a></li>
|
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<li><a href="#orgb1ba381">3.9. Headers</a></li>
|
||||
<li><a href="#orgc1ca494">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgd0df13c">3.11. High-level functions</a></li>
|
||||
<li><a href="#org072f4f1">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org29a346e">3.13. Algorithms</a></li>
|
||||
<li><a href="#org02e5844">3.1. Literate programming</a></li>
|
||||
<li><a href="#org23a3be8">3.2. Source code editing</a></li>
|
||||
<li><a href="#org152a152">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org82aa917">3.4. Coding rules</a></li>
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||||
<li><a href="#orge36eead">3.5. Design of the library</a></li>
|
||||
<li><a href="#org7789dfb">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3cbce0c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org1f4c465">3.8. Global state</a></li>
|
||||
<li><a href="#org7cf993f">3.9. Headers</a></li>
|
||||
<li><a href="#org1869a86">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgce849f7">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9e21257">3.12. Numerical precision</a></li>
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<li><a href="#org9a68e2e">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-org71be4eb" class="outline-2">
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||||
<h2 id="org71be4eb"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgfe6a257" class="outline-2">
|
||||
<h2 id="orgfe6a257"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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||||
|
||||
<div id="outline-container-orga58545d" class="outline-3">
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<h3 id="orga58545d"><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-orge92a764" class="outline-3">
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<h3 id="orge92a764"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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QMCkl is built with GNU Autotools, so the usual
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@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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<div id="outline-container-org8e91014" class="outline-3">
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<h3 id="org8e91014"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
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<div id="outline-container-orgf9557e1" class="outline-3">
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<h3 id="orgf9557e1"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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||||
<p>
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To compile from the source repository, additional dependencies are
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@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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<div id="outline-container-org8ef68fb" class="outline-2">
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<h2 id="org8ef68fb"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgb08296c" class="outline-2">
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<h2 id="orgb08296c"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-org81d26b0" class="outline-2">
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<h2 id="org81d26b0"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org8d9db88" class="outline-2">
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<h2 id="org8d9db88"><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-orgc4bf439" class="outline-3">
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<h3 id="orgc4bf439"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org02e5844" class="outline-3">
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<h3 id="org02e5844"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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||||
<p>
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In a traditional source code, most of the lines of source files of a program
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-orgc667ab1" class="outline-3">
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<h3 id="orgc667ab1"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org23a3be8" class="outline-3">
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<h3 id="org23a3be8"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
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||||
</div>
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<div id="outline-container-org1b079ac" class="outline-3">
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<h3 id="org1b079ac"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org152a152" class="outline-3">
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<h3 id="org152a152"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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<div id="outline-container-org57d3add" class="outline-3">
|
||||
<h3 id="org57d3add"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-org82aa917" class="outline-3">
|
||||
<h3 id="org82aa917"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
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||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org0fef2e3" class="outline-3">
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||||
<h3 id="org0fef2e3"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orge36eead" class="outline-3">
|
||||
<h3 id="orge36eead"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -624,8 +624,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org294b9aa" class="outline-3">
|
||||
<h3 id="org294b9aa"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org7789dfb" class="outline-3">
|
||||
<h3 id="org7789dfb"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -646,8 +646,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org4629c23" class="outline-3">
|
||||
<h3 id="org4629c23"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org3cbce0c" class="outline-3">
|
||||
<h3 id="org3cbce0c"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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||||
<p>
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||||
In the C language, the number of bits used by the integer types can change
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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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||||
</div>
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</div>
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<div id="outline-container-org0e39b87" class="outline-3">
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||||
<h3 id="org0e39b87"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org1f4c465" class="outline-3">
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||||
<h3 id="org1f4c465"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
|
||||
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="org5ca37d9">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orga149c1c">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgb1ba381" class="outline-3">
|
||||
<h3 id="orgb1ba381"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org7cf993f" class="outline-3">
|
||||
<h3 id="org7cf993f"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1ca494" class="outline-3">
|
||||
<h3 id="orgc1ca494"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org1869a86" class="outline-3">
|
||||
<h3 id="org1869a86"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org5ca37d9"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orga149c1c"><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-orgd0df13c" class="outline-3">
|
||||
<h3 id="orgd0df13c"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgce849f7" class="outline-3">
|
||||
<h3 id="orgce849f7"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org072f4f1" class="outline-3">
|
||||
<h3 id="org072f4f1"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9e21257" class="outline-3">
|
||||
<h3 id="org9e21257"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org5ca37d9"><code>context</code></a> variable.
|
||||
specified in the <a href="#orga149c1c"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29a346e" class="outline-3">
|
||||
<h3 id="org29a346e"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org9a68e2e" class="outline-3">
|
||||
<h3 id="org9a68e2e"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga1e9410">1. Introduction</a></li>
|
||||
<li><a href="#org0e55cc0">2. Context</a>
|
||||
<li><a href="#org41ce739">1. Introduction</a></li>
|
||||
<li><a href="#org0ee92c9">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3297c9d">2.1. Constant data</a>
|
||||
<li><a href="#orga5f8bfb">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org4db88ee">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org674a8d0">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org83ace69">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8c0f9eb">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org9f64bfd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga2e5129">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org292e261">2.1.2. Access functions</a>
|
||||
<li><a href="#org88627e5">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3788e4e">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgce50d4b">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org9f33d43">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org5761fce">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07a1a8b">2.2. Computed data</a>
|
||||
<li><a href="#org4527db6">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf7c84b">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgbd5aab1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org480224d">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgf2ffc2c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org1fae795">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org744f481">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org255be49">3. Radial part</a>
|
||||
<li><a href="#org08610eb">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org17b71ad">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org0569ece">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8ee7cae">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org1d42cea">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org0952073">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdce03d9">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4b476e">4. Polynomial part</a>
|
||||
<li><a href="#orgaffeb47">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org80065aa">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org04bb4fe">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org4fb4e43">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org83038bd">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged53b1e">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org4c4d8d2">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org7f1c23d">5.1. Values only</a>
|
||||
<li><a href="#orge117df5">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgbaa8597">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9aea0f9">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org31a7b7a">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgeb8314e">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgcd42317">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org4990d2f">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e7f0c2">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org278bcaf">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgca7a74d">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga21e86c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org6940ad6">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org42203b0">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3af5b22">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org605253f">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1e9410" class="outline-2">
|
||||
<h2 id="orga1e9410"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org41ce739" class="outline-2">
|
||||
<h2 id="org41ce739"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e55cc0" class="outline-2">
|
||||
<h2 id="org0e55cc0"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org0ee92c9" class="outline-2">
|
||||
<h2 id="org0ee92c9"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3297c9d" class="outline-3">
|
||||
<h3 id="org3297c9d"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orga5f8bfb" class="outline-3">
|
||||
<h3 id="orga5f8bfb"><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="orgf0c06ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8dc94a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9717fa0"><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="orgb51ab3b"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org6110f41"><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="org4dcd3a7"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4db88ee" class="outline-4">
|
||||
<h4 id="org4db88ee"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org674a8d0" class="outline-4">
|
||||
<h4 id="org674a8d0"><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="#org0e55cc0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org0ee92c9">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83ace69" class="outline-5">
|
||||
<h5 id="org83ace69"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org9f64bfd" class="outline-5">
|
||||
<h5 id="org9f64bfd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c0f9eb" class="outline-5">
|
||||
<h5 id="org8c0f9eb"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga2e5129" class="outline-5">
|
||||
<h5 id="orga2e5129"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org292e261" class="outline-4">
|
||||
<h4 id="org292e261"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org88627e5" class="outline-4">
|
||||
<h4 id="org88627e5"><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="#org0e55cc0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org0ee92c9">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3788e4e" class="outline-5">
|
||||
<h5 id="org3788e4e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org9f33d43" class="outline-5">
|
||||
<h5 id="org9f33d43"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce50d4b" class="outline-5">
|
||||
<h5 id="orgce50d4b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org5761fce" class="outline-5">
|
||||
<h5 id="org5761fce"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07a1a8b" class="outline-3">
|
||||
<h3 id="org07a1a8b"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org4527db6" class="outline-3">
|
||||
<h3 id="org4527db6"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf7c84b" class="outline-4">
|
||||
<h4 id="orgdf7c84b"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgf2ffc2c" class="outline-4">
|
||||
<h4 id="orgf2ffc2c"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd5aab1" class="outline-4">
|
||||
<h4 id="orgbd5aab1"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org1fae795" class="outline-4">
|
||||
<h4 id="org1fae795"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org480224d" class="outline-4">
|
||||
<h4 id="org480224d"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org744f481" class="outline-4">
|
||||
<h4 id="org744f481"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org0569ece">3.2</a>.
|
||||
See section <a href="#org0952073">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org0569ece">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org8ee7cae">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgdce03d9">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org8ee7cae">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="#orged53b1e">5</a>.
|
||||
See section <a href="#org4c4d8d2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orged53b1e">5</a>.
|
||||
the current coordinates. See section <a href="#org4c4d8d2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org255be49" class="outline-2">
|
||||
<h2 id="org255be49"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org08610eb" class="outline-2">
|
||||
<h2 id="org08610eb"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org17b71ad" class="outline-3">
|
||||
<h3 id="org17b71ad"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org1d42cea" class="outline-3">
|
||||
<h3 id="org1d42cea"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0569ece" class="outline-3">
|
||||
<h3 id="org0569ece"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org0952073" class="outline-3">
|
||||
<h3 id="org0952073"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org7f562b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ff7ecb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ee7cae" class="outline-3">
|
||||
<h3 id="org8ee7cae"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgdce03d9" class="outline-3">
|
||||
<h3 id="orgdce03d9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org12c0a63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga78ceb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4b476e" class="outline-2">
|
||||
<h2 id="orge4b476e"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgaffeb47" class="outline-2">
|
||||
<h2 id="orgaffeb47"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80065aa" class="outline-3">
|
||||
<h3 id="org80065aa"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org4fb4e43" class="outline-3">
|
||||
<h3 id="org4fb4e43"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf538d49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7919b30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04bb4fe" class="outline-3">
|
||||
<h3 id="org04bb4fe"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org83038bd" class="outline-3">
|
||||
<h3 id="org83038bd"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgbc879a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc519691" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged53b1e" class="outline-2">
|
||||
<h2 id="orged53b1e"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org4c4d8d2" class="outline-2">
|
||||
<h2 id="org4c4d8d2"><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-org7f1c23d" class="outline-3">
|
||||
<h3 id="org7f1c23d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orge117df5" class="outline-3">
|
||||
<h3 id="orge117df5"><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-orgbaa8597" class="outline-4">
|
||||
<h4 id="orgbaa8597"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgeb8314e" class="outline-4">
|
||||
<h4 id="orgeb8314e"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org31d18fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0760cc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aea0f9" class="outline-4">
|
||||
<h4 id="org9aea0f9"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgcd42317" class="outline-4">
|
||||
<h4 id="orgcd42317"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgbe9e531" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f9c76a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31a7b7a" class="outline-4">
|
||||
<h4 id="org31a7b7a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4990d2f" class="outline-4">
|
||||
<h4 id="org4990d2f"><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> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e7f0c2" class="outline-3">
|
||||
<h3 id="org6e7f0c2"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org278bcaf" class="outline-3">
|
||||
<h3 id="org278bcaf"><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-orgca7a74d" class="outline-4">
|
||||
<h4 id="orgca7a74d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org42203b0" class="outline-4">
|
||||
<h4 id="org42203b0"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org289e221" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77f396c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga21e86c" class="outline-4">
|
||||
<h4 id="orga21e86c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3af5b22" class="outline-4">
|
||||
<h4 id="org3af5b22"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org7bfe7a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78b2f8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6940ad6" class="outline-4">
|
||||
<h4 id="org6940ad6"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org605253f" class="outline-4">
|
||||
<h4 id="org605253f"><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> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc3e2f40">-</a></li>
|
||||
<li><a href="#orgd8cec3c">1. Data types</a>
|
||||
<li><a href="#org5bd9991">-</a></li>
|
||||
<li><a href="#orgf5a21c5">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org3d2a534">1.1. Vector</a></li>
|
||||
<li><a href="#orgc8ea54d">1.2. Matrix</a></li>
|
||||
<li><a href="#org1277e2f">1.3. Tensor</a></li>
|
||||
<li><a href="#org6e2b62a">1.4. Reshaping</a>
|
||||
<li><a href="#org7eaddfa">1.1. Vector</a></li>
|
||||
<li><a href="#org4dc9ac9">1.2. Matrix</a></li>
|
||||
<li><a href="#orgfa3995e">1.3. Tensor</a></li>
|
||||
<li><a href="#org5efd882">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0c5d27">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org3c3c5d0">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org85bc593">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org3ee3644">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgc8cfa38">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org36607e7">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org8d904ef">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgea83caa">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org1ff1edc">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2ac1fe1">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgfabd4c4">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgcb3de56">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b71c1d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgf00eab9">1.6. Set all elements</a>
|
||||
<li><a href="#org98c47f7">1.5. Access macros</a></li>
|
||||
<li><a href="#org75a1916">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org80fa07c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org27f2011">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org103052e">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org575021f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2001eae">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgfebdb55">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org267ea71">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org4a6ddc6">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bf3b78">2. Matrix operations</a>
|
||||
<li><a href="#orge60ea9c">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2c2f55">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd8e88f5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org54b7beb">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgd37d949">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org1fcd574">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org40b6140">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org498a732">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org9b15cf3">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org172d2db">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org1883625">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga0f71f3">2.5.1. C interface</a></li>
|
||||
<li><a href="#org61b7caa">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e5453d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgc63e57e">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3e2f40" class="outline-2">
|
||||
<h2 id="orgc3e2f40">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc3e2f40">
|
||||
<div id="outline-container-org5bd9991" class="outline-2">
|
||||
<h2 id="org5bd9991">-</h2>
|
||||
<div class="outline-text-2" id="text-org5bd9991">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8cec3c" class="outline-2">
|
||||
<h2 id="orgd8cec3c"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgf5a21c5" class="outline-2">
|
||||
<h2 id="orgf5a21c5"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3d2a534" class="outline-3">
|
||||
<h3 id="org3d2a534"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org7eaddfa" class="outline-3">
|
||||
<h3 id="org7eaddfa"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ea54d" class="outline-3">
|
||||
<h3 id="orgc8ea54d"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org4dc9ac9" class="outline-3">
|
||||
<h3 id="org4dc9ac9"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1277e2f" class="outline-3">
|
||||
<h3 id="org1277e2f"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgfa3995e" class="outline-3">
|
||||
<h3 id="orgfa3995e"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e2b62a" class="outline-3">
|
||||
<h3 id="org6e2b62a"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org5efd882" class="outline-3">
|
||||
<h3 id="org5efd882"><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-orgc0c5d27" class="outline-4">
|
||||
<h4 id="orgc0c5d27"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org8d904ef" class="outline-4">
|
||||
<h4 id="org8d904ef"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c3c5d0" class="outline-4">
|
||||
<h4 id="org3c3c5d0"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgea83caa" class="outline-4">
|
||||
<h4 id="orgea83caa"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85bc593" class="outline-4">
|
||||
<h4 id="org85bc593"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org1ff1edc" class="outline-4">
|
||||
<h4 id="org1ff1edc"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ee3644" class="outline-4">
|
||||
<h4 id="org3ee3644"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org2ac1fe1" class="outline-4">
|
||||
<h4 id="org2ac1fe1"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8cfa38" class="outline-4">
|
||||
<h4 id="orgc8cfa38"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgfabd4c4" class="outline-4">
|
||||
<h4 id="orgfabd4c4"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36607e7" class="outline-4">
|
||||
<h4 id="org36607e7"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgcb3de56" class="outline-4">
|
||||
<h4 id="orgcb3de56"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b71c1d" class="outline-3">
|
||||
<h3 id="org0b71c1d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org98c47f7" class="outline-3">
|
||||
<h3 id="org98c47f7"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf00eab9" class="outline-3">
|
||||
<h3 id="orgf00eab9"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org75a1916" class="outline-3">
|
||||
<h3 id="org75a1916"><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-org80fa07c" class="outline-4">
|
||||
<h4 id="org80fa07c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org575021f" class="outline-4">
|
||||
<h4 id="org575021f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27f2011" class="outline-4">
|
||||
<h4 id="org27f2011"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org2001eae" class="outline-4">
|
||||
<h4 id="org2001eae"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org103052e" class="outline-4">
|
||||
<h4 id="org103052e"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgfebdb55" class="outline-4">
|
||||
<h4 id="orgfebdb55"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org267ea71" class="outline-3">
|
||||
<h3 id="org267ea71"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org4a6ddc6" class="outline-3">
|
||||
<h3 id="org4a6ddc6"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bf3b78" class="outline-2">
|
||||
<h2 id="org6bf3b78"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge60ea9c" class="outline-2">
|
||||
<h2 id="orge60ea9c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb2c2f55" class="outline-3">
|
||||
<h3 id="orgb2c2f55"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org40b6140" class="outline-3">
|
||||
<h3 id="org40b6140"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org72582ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43b7783" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8e88f5" class="outline-3">
|
||||
<h3 id="orgd8e88f5"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org498a732" class="outline-3">
|
||||
<h3 id="org498a732"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1022,7 +1022,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org7113e7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ec79dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54b7beb" class="outline-3">
|
||||
<h3 id="org54b7beb"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org9b15cf3" class="outline-3">
|
||||
<h3 id="org9b15cf3"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3df0923" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6552b48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd37d949" class="outline-3">
|
||||
<h3 id="orgd37d949"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org172d2db" class="outline-3">
|
||||
<h3 id="org172d2db"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1334,7 +1334,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgf84bd3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org535873f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fcd574" class="outline-3">
|
||||
<h3 id="org1fcd574"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org1883625" class="outline-3">
|
||||
<h3 id="org1883625"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org6c0c86b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f31f52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0f71f3" class="outline-4">
|
||||
<h4 id="orga0f71f3"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org61b7caa" class="outline-4">
|
||||
<h4 id="org61b7caa"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e5453d" class="outline-3">
|
||||
<h3 id="org8e5453d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc63e57e" class="outline-3">
|
||||
<h3 id="orgc63e57e"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga0eae1a">1. Context handling</a>
|
||||
<li><a href="#org24798b4">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orga153faf">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae20e00">1.2. Creation</a></li>
|
||||
<li><a href="#org7c6d8b0">1.3. Locking</a></li>
|
||||
<li><a href="#orge4b147c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1b92121">1.5. Destroy</a></li>
|
||||
<li><a href="#org350a074">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeb6c468">1.2. Creation</a></li>
|
||||
<li><a href="#org0ab3a72">1.3. Locking</a></li>
|
||||
<li><a href="#orgba610c0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org93509dd">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0eae1a" class="outline-2">
|
||||
<h2 id="orga0eae1a"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org24798b4" class="outline-2">
|
||||
<h2 id="org24798b4"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org51d55c9"><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="org3e8d938"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga153faf" class="outline-3">
|
||||
<h3 id="orga153faf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org350a074" class="outline-3">
|
||||
<h3 id="org350a074"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgae20e00"><code>qmckl_context_create</code></a> <a href="#org1b92121"><code>qmckl_context_destroy</code></a> and <a href="#orge4b147c"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgeb6c468"><code>qmckl_context_create</code></a> <a href="#org93509dd"><code>qmckl_context_destroy</code></a> and <a href="#orgba610c0"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae20e00" class="outline-3">
|
||||
<h3 id="orgae20e00"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgeb6c468" class="outline-3">
|
||||
<h3 id="orgeb6c468"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7c6d8b0" class="outline-3">
|
||||
<h3 id="org7c6d8b0"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org0ab3a72" class="outline-3">
|
||||
<h3 id="org0ab3a72"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge4b147c" class="outline-3">
|
||||
<h3 id="orge4b147c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgba610c0" class="outline-3">
|
||||
<h3 id="orgba610c0"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1b92121" class="outline-3">
|
||||
<h3 id="org1b92121"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org93509dd" class="outline-3">
|
||||
<h3 id="org93509dd"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd9ff78e">1. Context</a>
|
||||
<li><a href="#org6c7f2fe">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb321d6d">1.1. Data structure</a></li>
|
||||
<li><a href="#org7081a77">1.2. Access functions</a></li>
|
||||
<li><a href="#org56b1f80">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0b73516">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org09055f6">1.5. Test</a></li>
|
||||
<li><a href="#org7e9266d">1.1. Data structure</a></li>
|
||||
<li><a href="#org5831375">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc177491">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6ce9934">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf7ad6b4">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69b98f5">2. Computation</a>
|
||||
<li><a href="#org5df32b2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8fd542">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgb6b7da3">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga765730">2.1.1. Get</a></li>
|
||||
<li><a href="#org2121dd2">2.1.2. Provide</a></li>
|
||||
<li><a href="#org449b44c">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb434cba">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2e54d8f">2.1.5. Test</a></li>
|
||||
<li><a href="#org5b2ab73">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb9a3945">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga2d1674">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgda34fbb">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd9e6dcd">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org728d8a7">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org31cb10e">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga23faa4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgecf606e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd6a3f49">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org411fbda">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga9da912">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdf1d7af">2.2.2. Provide</a></li>
|
||||
<li><a href="#org803ded6">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2a1fe0c">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9ff78e" class="outline-2">
|
||||
<h2 id="orgd9ff78e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6c7f2fe" class="outline-2">
|
||||
<h2 id="org6c7f2fe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb321d6d" class="outline-3">
|
||||
<h3 id="orgb321d6d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7e9266d" class="outline-3">
|
||||
<h3 id="org7e9266d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7081a77" class="outline-3">
|
||||
<h3 id="org7081a77"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5831375" class="outline-3">
|
||||
<h3 id="org5831375"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56b1f80" class="outline-3">
|
||||
<h3 id="org56b1f80"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc177491" class="outline-3">
|
||||
<h3 id="orgc177491"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b73516" class="outline-3">
|
||||
<h3 id="org0b73516"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org6ce9934" class="outline-3">
|
||||
<h3 id="org6ce9934"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org09055f6" class="outline-3">
|
||||
<h3 id="org09055f6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgf7ad6b4" class="outline-3">
|
||||
<h3 id="orgf7ad6b4"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org69b98f5" class="outline-2">
|
||||
<h2 id="org69b98f5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5df32b2" class="outline-2">
|
||||
<h2 id="org5df32b2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb8fd542" class="outline-3">
|
||||
<h3 id="orgb8fd542"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgb6b7da3" class="outline-3">
|
||||
<h3 id="orgb6b7da3"><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-orga765730" class="outline-4">
|
||||
<h4 id="orga765730"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5b2ab73" class="outline-4">
|
||||
<h4 id="org5b2ab73"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2121dd2" class="outline-4">
|
||||
<h4 id="org2121dd2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb9a3945" class="outline-4">
|
||||
<h4 id="orgb9a3945"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org449b44c" class="outline-4">
|
||||
<h4 id="org449b44c"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga2d1674" class="outline-4">
|
||||
<h4 id="orga2d1674"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org5afed46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1e9757" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb434cba" class="outline-4">
|
||||
<h4 id="orgb434cba"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgda34fbb" class="outline-4">
|
||||
<h4 id="orgda34fbb"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgdafdea0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge84e988" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e54d8f" class="outline-4">
|
||||
<h4 id="org2e54d8f"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd9e6dcd" class="outline-4">
|
||||
<h4 id="orgd9e6dcd"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org728d8a7" class="outline-3">
|
||||
<h3 id="org728d8a7"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org31cb10e" class="outline-3">
|
||||
<h3 id="org31cb10e"><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-orga23faa4" class="outline-4">
|
||||
<h4 id="orga23faa4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga9da912" class="outline-4">
|
||||
<h4 id="orga9da912"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecf606e" class="outline-4">
|
||||
<h4 id="orgecf606e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdf1d7af" class="outline-4">
|
||||
<h4 id="orgdf1d7af"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6a3f49" class="outline-4">
|
||||
<h4 id="orgd6a3f49"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org803ded6" class="outline-4">
|
||||
<h4 id="org803ded6"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org64aafd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4fee37d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org411fbda" class="outline-4">
|
||||
<h4 id="org411fbda"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2a1fe0c" class="outline-4">
|
||||
<h4 id="org2a1fe0c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgaf2dc06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc85ddd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfce2803">1. Squared distance</a>
|
||||
<li><a href="#org1d50f1a">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb95b885">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orga6d3ab1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf6698d7">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgc18467b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ff17c9">2. Distance</a>
|
||||
<li><a href="#org5dbbfc4">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2b9396e">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org875ef83">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgef5785d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga4c4bcb">2.1.2. C header</a></li>
|
||||
<li><a href="#org0484f3c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgcb9d418">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd8ee933">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org25588e2">2.1.2. C header</a></li>
|
||||
<li><a href="#org79bd71e">2.1.3. Source</a></li>
|
||||
<li><a href="#org8f5eb4b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c16a2b">3. Rescaled Distance</a>
|
||||
<li><a href="#org9da0f0b">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga3fd46e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org844dbb4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0de29a3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb7c2613">3.1.2. C header</a></li>
|
||||
<li><a href="#org5cdabba">3.1.3. Source</a></li>
|
||||
<li><a href="#orgff728a3">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc7dd60d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga02fac9">3.1.2. C header</a></li>
|
||||
<li><a href="#orgab0d295">3.1.3. Source</a></li>
|
||||
<li><a href="#org64cbdcf">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3304810">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgca1b4e8">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org73e53ff">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org3bb5645">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfce2803" class="outline-2">
|
||||
<h2 id="orgfce2803"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org1d50f1a" class="outline-2">
|
||||
<h2 id="org1d50f1a"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb95b885" class="outline-3">
|
||||
<h3 id="orgb95b885"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orga6d3ab1" class="outline-3">
|
||||
<h3 id="orga6d3ab1"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org64ac5e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebfc119" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6698d7" class="outline-4">
|
||||
<h4 id="orgf6698d7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgc18467b" class="outline-4">
|
||||
<h4 id="orgc18467b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6ff17c9" class="outline-2">
|
||||
<h2 id="org6ff17c9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org5dbbfc4" class="outline-2">
|
||||
<h2 id="org5dbbfc4"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2b9396e" class="outline-3">
|
||||
<h3 id="org2b9396e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org875ef83" class="outline-3">
|
||||
<h3 id="org875ef83"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org6f1547e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22f5360" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef5785d" class="outline-4">
|
||||
<h4 id="orgef5785d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd8ee933" class="outline-4">
|
||||
<h4 id="orgd8ee933"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4c4bcb" class="outline-4">
|
||||
<h4 id="orga4c4bcb"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org25588e2" class="outline-4">
|
||||
<h4 id="org25588e2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0484f3c" class="outline-4">
|
||||
<h4 id="org0484f3c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org79bd71e" class="outline-4">
|
||||
<h4 id="org79bd71e"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb9d418" class="outline-4">
|
||||
<h4 id="orgcb9d418"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8f5eb4b" class="outline-4">
|
||||
<h4 id="org8f5eb4b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c16a2b" class="outline-2">
|
||||
<h2 id="org0c16a2b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org9da0f0b" class="outline-2">
|
||||
<h2 id="org9da0f0b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga3fd46e" class="outline-3">
|
||||
<h3 id="orga3fd46e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org844dbb4" class="outline-3">
|
||||
<h3 id="org844dbb4"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org5a0fc09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff011a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0de29a3" class="outline-4">
|
||||
<h4 id="org0de29a3"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc7dd60d" class="outline-4">
|
||||
<h4 id="orgc7dd60d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7c2613" class="outline-4">
|
||||
<h4 id="orgb7c2613"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga02fac9" class="outline-4">
|
||||
<h4 id="orga02fac9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cdabba" class="outline-4">
|
||||
<h4 id="org5cdabba"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgab0d295" class="outline-4">
|
||||
<h4 id="orgab0d295"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff728a3" class="outline-4">
|
||||
<h4 id="orgff728a3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org64cbdcf" class="outline-4">
|
||||
<h4 id="org64cbdcf"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3304810" class="outline-2">
|
||||
<h2 id="org3304810"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgca1b4e8" class="outline-2">
|
||||
<h2 id="orgca1b4e8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org73e53ff" class="outline-3">
|
||||
<h3 id="org73e53ff"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org3bb5645" class="outline-3">
|
||||
<h3 id="org3bb5645"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org25677b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge04388d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgced182c">1. Context</a>
|
||||
<li><a href="#org089f315">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org60a8e4c">1.1. Data structure</a></li>
|
||||
<li><a href="#org563f427">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org452cfbf">1.3. Access functions</a>
|
||||
<li><a href="#orgf6ebe67">1.1. Data structure</a></li>
|
||||
<li><a href="#org8a52d9d">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4193ace">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd090eb5">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgaf17e72">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org24fcc26">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgb1cc867">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc666b2d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgc60f22c">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org860f708">1.4. Test</a></li>
|
||||
<li><a href="#org74a42b6">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a089f2">2. Computation</a>
|
||||
<li><a href="#org3464975">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0045605">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org2908a82">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org00cafc4">2.1.1. Get</a></li>
|
||||
<li><a href="#org387686b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8c3a2ff">2.1.3. Test</a></li>
|
||||
<li><a href="#org5c96d1d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbd7f3cf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3359017">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50addcd">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org4405d7a">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org028c088">2.2.1. Get</a></li>
|
||||
<li><a href="#org2ae1fb1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org412bcf6">2.2.3. Test</a></li>
|
||||
<li><a href="#org1678662">2.2.1. Get</a></li>
|
||||
<li><a href="#org29a840b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1ec58bc">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabbc10c">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgaff17f6">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge5edcd1">2.3.1. Get</a></li>
|
||||
<li><a href="#org8057113">2.3.2. Compute</a></li>
|
||||
<li><a href="#org8bcf1bc">2.3.3. Test</a></li>
|
||||
<li><a href="#orgac73c8a">2.3.1. Get</a></li>
|
||||
<li><a href="#org909ca45">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf6b18dd">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc20d86">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orga4cae98">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0063d6">2.4.1. Get</a></li>
|
||||
<li><a href="#org4896c48">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgedf2a94">2.4.3. Test</a></li>
|
||||
<li><a href="#orgc7e1fe7">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc040db6">2.4.2. Compute</a></li>
|
||||
<li><a href="#org02fdf04">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeedcb26">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orga7f4482">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgced182c" class="outline-2">
|
||||
<h2 id="orgced182c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org089f315" class="outline-2">
|
||||
<h2 id="org089f315"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60a8e4c" class="outline-3">
|
||||
<h3 id="org60a8e4c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf6ebe67" class="outline-3">
|
||||
<h3 id="orgf6ebe67"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org563f427" class="outline-3">
|
||||
<h3 id="org563f427"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8a52d9d" class="outline-3">
|
||||
<h3 id="org8a52d9d"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org452cfbf" class="outline-3">
|
||||
<h3 id="org452cfbf"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org4193ace" class="outline-3">
|
||||
<h3 id="org4193ace"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd090eb5" class="outline-4">
|
||||
<h4 id="orgd090eb5"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgb1cc867" class="outline-4">
|
||||
<h4 id="orgb1cc867"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf17e72" class="outline-4">
|
||||
<h4 id="orgaf17e72"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc666b2d" class="outline-4">
|
||||
<h4 id="orgc666b2d"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24fcc26" class="outline-4">
|
||||
<h4 id="org24fcc26"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgc60f22c" class="outline-4">
|
||||
<h4 id="orgc60f22c"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org860f708" class="outline-3">
|
||||
<h3 id="org860f708"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org74a42b6" class="outline-3">
|
||||
<h3 id="org74a42b6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a089f2" class="outline-2">
|
||||
<h2 id="org2a089f2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3464975" class="outline-2">
|
||||
<h2 id="org3464975"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0045605" class="outline-3">
|
||||
<h3 id="org0045605"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org2908a82" class="outline-3">
|
||||
<h3 id="org2908a82"><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-org00cafc4" class="outline-4">
|
||||
<h4 id="org00cafc4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5c96d1d" class="outline-4">
|
||||
<h4 id="org5c96d1d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org387686b" class="outline-4">
|
||||
<h4 id="org387686b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbd7f3cf" class="outline-4">
|
||||
<h4 id="orgbd7f3cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga64730e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0b96ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c3a2ff" class="outline-4">
|
||||
<h4 id="org8c3a2ff"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3359017" class="outline-4">
|
||||
<h4 id="org3359017"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50addcd" class="outline-3">
|
||||
<h3 id="org50addcd"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org4405d7a" class="outline-3">
|
||||
<h3 id="org4405d7a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org028c088" class="outline-4">
|
||||
<h4 id="org028c088"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1678662" class="outline-4">
|
||||
<h4 id="org1678662"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ae1fb1" class="outline-4">
|
||||
<h4 id="org2ae1fb1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org29a840b" class="outline-4">
|
||||
<h4 id="org29a840b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org71e89ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6d7bc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org412bcf6" class="outline-4">
|
||||
<h4 id="org412bcf6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1ec58bc" class="outline-4">
|
||||
<h4 id="org1ec58bc"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgabbc10c" class="outline-3">
|
||||
<h3 id="orgabbc10c"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgaff17f6" class="outline-3">
|
||||
<h3 id="orgaff17f6"><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-orge5edcd1" class="outline-4">
|
||||
<h4 id="orge5edcd1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgac73c8a" class="outline-4">
|
||||
<h4 id="orgac73c8a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8057113" class="outline-4">
|
||||
<h4 id="org8057113"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org909ca45" class="outline-4">
|
||||
<h4 id="org909ca45"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgfa627da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org405db26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bcf1bc" class="outline-4">
|
||||
<h4 id="org8bcf1bc"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgf6b18dd" class="outline-4">
|
||||
<h4 id="orgf6b18dd"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc20d86" class="outline-3">
|
||||
<h3 id="orgbc20d86"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orga4cae98" class="outline-3">
|
||||
<h3 id="orga4cae98"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0063d6" class="outline-4">
|
||||
<h4 id="orgc0063d6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc7e1fe7" class="outline-4">
|
||||
<h4 id="orgc7e1fe7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4896c48" class="outline-4">
|
||||
<h4 id="org4896c48"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc040db6" class="outline-4">
|
||||
<h4 id="orgc040db6"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org369cb5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa911c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedf2a94" class="outline-4">
|
||||
<h4 id="orgedf2a94"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org02fdf04" class="outline-4">
|
||||
<h4 id="org02fdf04"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeedcb26" class="outline-3">
|
||||
<h3 id="orgeedcb26"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orga7f4482" class="outline-3">
|
||||
<h3 id="orga7f4482"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org649d69b">-</a></li>
|
||||
<li><a href="#org2462470">1. Decoding errors</a></li>
|
||||
<li><a href="#org15fe861">2. Data structure in context</a></li>
|
||||
<li><a href="#org92666ab">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8f31560">4. Get the error</a></li>
|
||||
<li><a href="#org4808123">5. Failing</a></li>
|
||||
<li><a href="#orgdbcd965">6. Last error</a>
|
||||
<li><a href="#org9e2fe79">-</a></li>
|
||||
<li><a href="#orgeb81daf">1. Decoding errors</a></li>
|
||||
<li><a href="#org3142f56">2. Data structure in context</a></li>
|
||||
<li><a href="#org9fe5c1e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org50baaa7">4. Get the error</a></li>
|
||||
<li><a href="#orgea09a1a">5. Failing</a></li>
|
||||
<li><a href="#orgb497182">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd2b396">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgdfc5ddc">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8a8abd">7. Helper functions for debugging</a>
|
||||
<li><a href="#org24eb339">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org88b1047">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgc11be07">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org649d69b" class="outline-2">
|
||||
<h2 id="org649d69b">-</h2>
|
||||
<div class="outline-text-2" id="text-org649d69b">
|
||||
<div id="outline-container-org9e2fe79" class="outline-2">
|
||||
<h2 id="org9e2fe79">-</h2>
|
||||
<div class="outline-text-2" id="text-org9e2fe79">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org81f70c9"><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="org382c081"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org456cf0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4a57e4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2462470" class="outline-2">
|
||||
<h2 id="org2462470"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgeb81daf" class="outline-2">
|
||||
<h2 id="orgeb81daf"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org15fe861" class="outline-2">
|
||||
<h2 id="org15fe861"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org3142f56" class="outline-2">
|
||||
<h2 id="org3142f56"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92666ab" class="outline-2">
|
||||
<h2 id="org92666ab"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org9fe5c1e" class="outline-2">
|
||||
<h2 id="org9fe5c1e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8f31560" class="outline-2">
|
||||
<h2 id="org8f31560"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org50baaa7" class="outline-2">
|
||||
<h2 id="org50baaa7"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4808123" class="outline-2">
|
||||
<h2 id="org4808123"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgea09a1a" class="outline-2">
|
||||
<h2 id="orgea09a1a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbcd965" class="outline-2">
|
||||
<h2 id="orgdbcd965"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgb497182" class="outline-2">
|
||||
<h2 id="orgb497182"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdd2b396" class="outline-3">
|
||||
<h3 id="orgdd2b396"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgdfc5ddc" class="outline-3">
|
||||
<h3 id="orgdfc5ddc"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8a8abd" class="outline-2">
|
||||
<h2 id="orgb8a8abd"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org24eb339" class="outline-2">
|
||||
<h2 id="org24eb339"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88b1047" class="outline-3">
|
||||
<h3 id="org88b1047"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgc11be07" class="outline-3">
|
||||
<h3 id="orgc11be07"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga7fb67c">1. Python</a>
|
||||
<li><a href="#org2781bef">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org056ca2f">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org386ed52">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa9bdd8">2. Fortran</a>
|
||||
<li><a href="#org726f28d">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org8c5ab5c">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3a26b61">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org3f71ab1">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgf2aaef8">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7fb67c" class="outline-2">
|
||||
<h2 id="orga7fb67c"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org2781bef" class="outline-2">
|
||||
<h2 id="org2781bef"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org056ca2f" class="outline-3">
|
||||
<h3 id="org056ca2f"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org386ed52" class="outline-3">
|
||||
<h3 id="org386ed52"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa9bdd8" class="outline-2">
|
||||
<h2 id="orgfa9bdd8"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org726f28d" class="outline-2">
|
||||
<h2 id="org726f28d"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8c5ab5c" class="outline-3">
|
||||
<h3 id="org8c5ab5c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org3f71ab1" class="outline-3">
|
||||
<h3 id="org3f71ab1"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org7e24d8d"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgf0ffce1"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a26b61" class="outline-3">
|
||||
<h3 id="org3a26b61"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgf2aaef8" class="outline-3">
|
||||
<h3 id="orgf2aaef8"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -781,7 +781,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8b1ffb2">1. Context</a>
|
||||
<li><a href="#org697238d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3aedae">1.1. Data structure</a></li>
|
||||
<li><a href="#org45b213d">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9997221">2. Computation</a>
|
||||
<li><a href="#org0d96ce3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8cb9381">2.1. Kinetic energy</a>
|
||||
<li><a href="#org0db9715">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org25b8fea">2.1.1. Get</a></li>
|
||||
<li><a href="#org89d02cf">2.1.2. Provide</a></li>
|
||||
<li><a href="#org249da17">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc52ad98">2.1.4. Test</a></li>
|
||||
<li><a href="#orgb4ef530">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf553f03">2.1.2. Provide</a></li>
|
||||
<li><a href="#org430bb03">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgb69b47f">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a87b8e">2.2. Potential energy</a>
|
||||
<li><a href="#orga723ba1">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgec82212">2.2.1. Get</a></li>
|
||||
<li><a href="#org3919460">2.2.2. Provide</a></li>
|
||||
<li><a href="#org938febe">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org79e3e29">2.2.4. Test</a></li>
|
||||
<li><a href="#org671fd94">2.2.1. Get</a></li>
|
||||
<li><a href="#org8ea7c3f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8c69aff">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga964c84">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c37847">2.3. Local energy</a>
|
||||
<li><a href="#org4934700">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4b862e1">2.3.1. Get</a></li>
|
||||
<li><a href="#orga27f144">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgaf896d0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org00f411b">2.3.4. Test</a></li>
|
||||
<li><a href="#org21debea">2.3.1. Get</a></li>
|
||||
<li><a href="#orgae99b0c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org42eefab">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd5c7bb9">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13a7ea1">2.4. Drift vector</a>
|
||||
<li><a href="#orgcf3fe53">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcd1b2a">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc398e50">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc569806">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc67f2d9">2.4.4. Test</a></li>
|
||||
<li><a href="#org33ee8af">2.4.1. Get</a></li>
|
||||
<li><a href="#orgda24456">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgdd0436a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org87f7a54">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b1ffb2" class="outline-2">
|
||||
<h2 id="org8b1ffb2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org697238d" class="outline-2">
|
||||
<h2 id="org697238d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3aedae" class="outline-3">
|
||||
<h3 id="orgb3aedae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org45b213d" class="outline-3">
|
||||
<h3 id="org45b213d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9997221" class="outline-2">
|
||||
<h2 id="org9997221"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0d96ce3" class="outline-2">
|
||||
<h2 id="org0d96ce3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8cb9381" class="outline-3">
|
||||
<h3 id="org8cb9381"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org0db9715" class="outline-3">
|
||||
<h3 id="org0db9715"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25b8fea" class="outline-4">
|
||||
<h4 id="org25b8fea"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb4ef530" class="outline-4">
|
||||
<h4 id="orgb4ef530"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89d02cf" class="outline-4">
|
||||
<h4 id="org89d02cf"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf553f03" class="outline-4">
|
||||
<h4 id="orgf553f03"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org249da17" class="outline-4">
|
||||
<h4 id="org249da17"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org430bb03" class="outline-4">
|
||||
<h4 id="org430bb03"><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="org6e8f7e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdfd3314" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc52ad98" class="outline-4">
|
||||
<h4 id="orgc52ad98"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgb69b47f" class="outline-4">
|
||||
<h4 id="orgb69b47f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7a87b8e" class="outline-3">
|
||||
<h3 id="org7a87b8e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orga723ba1" class="outline-3">
|
||||
<h3 id="orga723ba1"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec82212" class="outline-4">
|
||||
<h4 id="orgec82212"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org671fd94" class="outline-4">
|
||||
<h4 id="org671fd94"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3919460" class="outline-4">
|
||||
<h4 id="org3919460"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8ea7c3f" class="outline-4">
|
||||
<h4 id="org8ea7c3f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org938febe" class="outline-4">
|
||||
<h4 id="org938febe"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org8c69aff" class="outline-4">
|
||||
<h4 id="org8c69aff"><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="orgf6dca55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e749b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -948,12 +948,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79e3e29" class="outline-4">
|
||||
<h4 id="org79e3e29"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orga964c84" class="outline-4">
|
||||
<h4 id="orga964c84"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8c37847" class="outline-3">
|
||||
<h3 id="org8c37847"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org4934700" class="outline-3">
|
||||
<h3 id="org4934700"><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.
|
||||
@ -967,8 +967,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4b862e1" class="outline-4">
|
||||
<h4 id="org4b862e1"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org21debea" class="outline-4">
|
||||
<h4 id="org21debea"><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>);
|
||||
@ -977,14 +977,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga27f144" class="outline-4">
|
||||
<h4 id="orga27f144"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgae99b0c" class="outline-4">
|
||||
<h4 id="orgae99b0c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf896d0" class="outline-4">
|
||||
<h4 id="orgaf896d0"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org42eefab" class="outline-4">
|
||||
<h4 id="org42eefab"><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="org6565b11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0c7451" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1080,12 +1080,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00f411b" class="outline-4">
|
||||
<h4 id="org00f411b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgd5c7bb9" class="outline-4">
|
||||
<h4 id="orgd5c7bb9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org13a7ea1" class="outline-3">
|
||||
<h3 id="org13a7ea1"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgcf3fe53" class="outline-3">
|
||||
<h3 id="orgcf3fe53"><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
|
||||
@ -1099,8 +1099,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcd1b2a" class="outline-4">
|
||||
<h4 id="orgdcd1b2a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org33ee8af" class="outline-4">
|
||||
<h4 id="org33ee8af"><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>);
|
||||
@ -1109,14 +1109,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc398e50" class="outline-4">
|
||||
<h4 id="orgc398e50"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgda24456" class="outline-4">
|
||||
<h4 id="orgda24456"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc569806" class="outline-4">
|
||||
<h4 id="orgc569806"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgdd0436a" class="outline-4">
|
||||
<h4 id="orgdd0436a"><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="org293f633" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd946e89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,15 +1337,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc67f2d9" class="outline-4">
|
||||
<h4 id="orgc67f2d9"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org87f7a54" class="outline-4">
|
||||
<h4 id="org87f7a54"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf6b49cc">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org69ac15c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org53e9991">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orga382867">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org454154f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga36bee9">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5ef63e4">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf2b5683">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6b49cc" class="outline-2">
|
||||
<h2 id="orgf6b49cc"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org454154f" class="outline-2">
|
||||
<h2 id="org454154f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69ac15c" class="outline-2">
|
||||
<h2 id="org69ac15c"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orga36bee9" class="outline-2">
|
||||
<h2 id="orga36bee9"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53e9991" class="outline-2">
|
||||
<h2 id="org53e9991"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org5ef63e4" class="outline-2">
|
||||
<h2 id="org5ef63e4"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga382867" class="outline-2">
|
||||
<h2 id="orga382867"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgf2b5683" class="outline-2">
|
||||
<h2 id="orgf2b5683"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdd697e4">1. Context</a>
|
||||
<li><a href="#org66e2898">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org416b339">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfaa580b">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org86cd321">1.3. Access functions</a>
|
||||
<li><a href="#orgf964945">1.1. Data structure</a></li>
|
||||
<li><a href="#org7f55ab2">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7f68452">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1abcaa5">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgd25393f">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28038d6">1.4. Update</a>
|
||||
<li><a href="#org90e1254">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org0e4249c">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org2fa07e7">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f8b967">2. Computation</a>
|
||||
<li><a href="#org54379da">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org80ff0f1">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org7b1d745">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org92e183f">2.1.1. Get</a></li>
|
||||
<li><a href="#org3b8358c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org066396f">2.1.3. Compute</a></li>
|
||||
<li><a href="#org2458733">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgd63ad05">2.1.1. Get</a></li>
|
||||
<li><a href="#org91b162b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8e99da4">2.1.3. Compute</a></li>
|
||||
<li><a href="#org6662692">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org800e9b5">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org75ddd8d">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgde450fc">2.2.1. Get</a></li>
|
||||
<li><a href="#org1c599ff">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga67905a">2.2.3. Compute</a></li>
|
||||
<li><a href="#org677c5e2">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org3974558">2.2.1. Get</a></li>
|
||||
<li><a href="#org56d281b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org49881ae">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgce8c957">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4747cde">2.3. Test</a></li>
|
||||
<li><a href="#orgd46c608">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd697e4" class="outline-2">
|
||||
<h2 id="orgdd697e4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org66e2898" class="outline-2">
|
||||
<h2 id="org66e2898"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org416b339" class="outline-3">
|
||||
<h3 id="org416b339"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf964945" class="outline-3">
|
||||
<h3 id="orgf964945"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfaa580b" class="outline-3">
|
||||
<h3 id="orgfaa580b"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7f55ab2" class="outline-3">
|
||||
<h3 id="org7f55ab2"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86cd321" class="outline-3">
|
||||
<h3 id="org86cd321"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org7f68452" class="outline-3">
|
||||
<h3 id="org7f68452"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1abcaa5" class="outline-4">
|
||||
<h4 id="org1abcaa5"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgd25393f" class="outline-4">
|
||||
<h4 id="orgd25393f"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28038d6" class="outline-3">
|
||||
<h3 id="org28038d6"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org90e1254" class="outline-3">
|
||||
<h3 id="org90e1254"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e4249c" class="outline-4">
|
||||
<h4 id="org0e4249c"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org2fa07e7" class="outline-4">
|
||||
<h4 id="org2fa07e7"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f8b967" class="outline-2">
|
||||
<h2 id="org5f8b967"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org54379da" class="outline-2">
|
||||
<h2 id="org54379da"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org80ff0f1" class="outline-3">
|
||||
<h3 id="org80ff0f1"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org7b1d745" class="outline-3">
|
||||
<h3 id="org7b1d745"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org92e183f" class="outline-4">
|
||||
<h4 id="org92e183f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd63ad05" class="outline-4">
|
||||
<h4 id="orgd63ad05"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b8358c" class="outline-4">
|
||||
<h4 id="org3b8358c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org91b162b" class="outline-4">
|
||||
<h4 id="org91b162b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org066396f" class="outline-4">
|
||||
<h4 id="org066396f"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org8e99da4" class="outline-4">
|
||||
<h4 id="org8e99da4"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org27d3e41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6835feb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2458733" class="outline-4">
|
||||
<h4 id="org2458733"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org6662692" class="outline-4">
|
||||
<h4 id="org6662692"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org800e9b5" class="outline-3">
|
||||
<h3 id="org800e9b5"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org75ddd8d" class="outline-3">
|
||||
<h3 id="org75ddd8d"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgde450fc" class="outline-4">
|
||||
<h4 id="orgde450fc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3974558" class="outline-4">
|
||||
<h4 id="org3974558"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c599ff" class="outline-4">
|
||||
<h4 id="org1c599ff"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org56d281b" class="outline-4">
|
||||
<h4 id="org56d281b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga67905a" class="outline-4">
|
||||
<h4 id="orga67905a"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org49881ae" class="outline-4">
|
||||
<h4 id="org49881ae"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgde3a666" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a1c057" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org677c5e2" class="outline-4">
|
||||
<h4 id="org677c5e2"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgce8c957" class="outline-4">
|
||||
<h4 id="orgce8c957"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4747cde" class="outline-3">
|
||||
<h3 id="org4747cde"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orgd46c608" class="outline-3">
|
||||
<h3 id="orgd46c608"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org355ba5e">1. Context</a>
|
||||
<li><a href="#org25b73ac">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3389b8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb28449d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb101182">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org18e9a78">1.4. Test</a></li>
|
||||
<li><a href="#org8f972cf">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeb766b5">1.2. Access functions</a></li>
|
||||
<li><a href="#org44eb409">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92d5c01">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b0f143">2. Computation</a>
|
||||
<li><a href="#org0fce389">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1e9fddc">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org95bf209">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org30f575c">2.1.1. Get</a></li>
|
||||
<li><a href="#org8ca1796">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbf1f1f8">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf55f930">2.1.1. Get</a></li>
|
||||
<li><a href="#org381df89">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3118226">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8735660">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org3db681f">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org14622b8">2.2.1. Get</a></li>
|
||||
<li><a href="#org128f98b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3361c42">2.2.3. Test</a></li>
|
||||
<li><a href="#org032fb1d">2.2.1. Get</a></li>
|
||||
<li><a href="#org5cfe30f">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf16a68c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org355ba5e" class="outline-2">
|
||||
<h2 id="org355ba5e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org25b73ac" class="outline-2">
|
||||
<h2 id="org25b73ac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3389b8" class="outline-3">
|
||||
<h3 id="orgd3389b8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8f972cf" class="outline-3">
|
||||
<h3 id="org8f972cf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28449d" class="outline-3">
|
||||
<h3 id="orgb28449d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeb766b5" class="outline-3">
|
||||
<h3 id="orgeb766b5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb101182" class="outline-3">
|
||||
<h3 id="orgb101182"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org44eb409" class="outline-3">
|
||||
<h3 id="org44eb409"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e9a78" class="outline-3">
|
||||
<h3 id="org18e9a78"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org92d5c01" class="outline-3">
|
||||
<h3 id="org92d5c01"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b0f143" class="outline-2">
|
||||
<h2 id="org6b0f143"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0fce389" class="outline-2">
|
||||
<h2 id="org0fce389"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e9fddc" class="outline-3">
|
||||
<h3 id="org1e9fddc"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org95bf209" class="outline-3">
|
||||
<h3 id="org95bf209"><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-org30f575c" class="outline-4">
|
||||
<h4 id="org30f575c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf55f930" class="outline-4">
|
||||
<h4 id="orgf55f930"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ca1796" class="outline-4">
|
||||
<h4 id="org8ca1796"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org381df89" class="outline-4">
|
||||
<h4 id="org381df89"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org99d48b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org935e320" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf1f1f8" class="outline-4">
|
||||
<h4 id="orgbf1f1f8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3118226" class="outline-4">
|
||||
<h4 id="org3118226"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8735660" class="outline-3">
|
||||
<h3 id="org8735660"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org3db681f" class="outline-3">
|
||||
<h3 id="org3db681f"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14622b8" class="outline-4">
|
||||
<h4 id="org14622b8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org032fb1d" class="outline-4">
|
||||
<h4 id="org032fb1d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org128f98b" class="outline-4">
|
||||
<h4 id="org128f98b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5cfe30f" class="outline-4">
|
||||
<h4 id="org5cfe30f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgce063c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86c171d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3361c42" class="outline-4">
|
||||
<h4 id="org3361c42"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf16a68c" class="outline-4">
|
||||
<h4 id="orgf16a68c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org291e317">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3b408ba">2. Precision</a></li>
|
||||
<li><a href="#org42921d2">3. Range</a></li>
|
||||
<li><a href="#org3e7ccb7">4. Helper functions</a></li>
|
||||
<li><a href="#orga0362de">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcf6600a">2. Precision</a></li>
|
||||
<li><a href="#orgaf1b966">3. Range</a></li>
|
||||
<li><a href="#org6374868">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org291e317" class="outline-2">
|
||||
<h2 id="org291e317"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orga0362de" class="outline-2">
|
||||
<h2 id="orga0362de"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org18b8e58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org679790b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b408ba" class="outline-2">
|
||||
<h2 id="org3b408ba"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgcf6600a" class="outline-2">
|
||||
<h2 id="orgcf6600a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42921d2" class="outline-2">
|
||||
<h2 id="org42921d2"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgaf1b966" class="outline-2">
|
||||
<h2 id="orgaf1b966"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3e7ccb7" class="outline-2">
|
||||
<h2 id="org3e7ccb7"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org6374868" class="outline-2">
|
||||
<h2 id="org6374868"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9882008">1. Context</a>
|
||||
<li><a href="#orgdf6af71">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org638c3c4">1.1. Data structure</a></li>
|
||||
<li><a href="#org2d1e7db">1.2. Access functions</a>
|
||||
<li><a href="#orgc43325f">1.1. Data structure</a></li>
|
||||
<li><a href="#org8f70e16">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0e68547">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org4080312">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgb8cd245">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org7a40e16">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69410da">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd7fee1e">1.4. Test</a></li>
|
||||
<li><a href="#org94914b9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd030247">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9882008" class="outline-2">
|
||||
<h2 id="org9882008"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdf6af71" class="outline-2">
|
||||
<h2 id="orgdf6af71"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638c3c4" class="outline-3">
|
||||
<h3 id="org638c3c4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc43325f" class="outline-3">
|
||||
<h3 id="orgc43325f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d1e7db" class="outline-3">
|
||||
<h3 id="org2d1e7db"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8f70e16" class="outline-3">
|
||||
<h3 id="org8f70e16"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e68547" class="outline-4">
|
||||
<h4 id="org0e68547"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgb8cd245" class="outline-4">
|
||||
<h4 id="orgb8cd245"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4080312" class="outline-4">
|
||||
<h4 id="org4080312"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org7a40e16" class="outline-4">
|
||||
<h4 id="org7a40e16"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org69410da" class="outline-3">
|
||||
<h3 id="org69410da"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org94914b9" class="outline-3">
|
||||
<h3 id="org94914b9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd7fee1e" class="outline-3">
|
||||
<h3 id="orgd7fee1e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd030247" class="outline-3">
|
||||
<h3 id="orgd030247"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org55cb41c">1. Headers</a></li>
|
||||
<li><a href="#org973cdd1">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgadd43b4">1. Headers</a></li>
|
||||
<li><a href="#orgec33f70">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org4bc92c2">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org8391bbf">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org82c3dd1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4de91a5">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbb27ead">2.1.3. C source</a></li>
|
||||
<li><a href="#org68aeeb4">2.1.4. Performance</a></li>
|
||||
<li><a href="#org0a85db2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1f17e6b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgebbf38a">2.1.3. C source</a></li>
|
||||
<li><a href="#org23ed72f">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org257c430">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2e1b231">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org61f25af">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgea51b7f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org082ca6c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org407752d">3.1.2. C header</a></li>
|
||||
<li><a href="#org93678d8">3.1.3. C source</a></li>
|
||||
<li><a href="#org49298c5">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6cbc806">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org73f7310">3.1.2. C header</a></li>
|
||||
<li><a href="#org69077b9">3.1.3. C source</a></li>
|
||||
<li><a href="#org40bb6b8">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c3ab96">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgce42610">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3479de">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org75bea2d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc219568">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf3a7e3e">4.1.2. C header</a></li>
|
||||
<li><a href="#org1a26825">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb899736">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgad727b9">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4aa86e6">4.1.2. C header</a></li>
|
||||
<li><a href="#org90cb10c">4.1.3. C source</a></li>
|
||||
<li><a href="#org63af23f">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4969ed">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org2d9decc">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgd691f11">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org49f1f3b">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5c9700b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orge4c36b2">5.1.2. C header</a></li>
|
||||
<li><a href="#orgae49cb8">5.1.3. C source</a></li>
|
||||
<li><a href="#org3e88c7f">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgbd927a8">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org863c809">5.1.2. C header</a></li>
|
||||
<li><a href="#org4951eab">5.1.3. C source</a></li>
|
||||
<li><a href="#org996f476">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org11e816d">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org7d59b76">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7f31bf">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgd0baeff">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org830eafd">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org887cdde">6.1.2. C header</a></li>
|
||||
<li><a href="#orgd85ce14">6.1.3. C source</a></li>
|
||||
<li><a href="#org9fd7daf">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org8dadcae">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org64cdc82">6.1.2. C header</a></li>
|
||||
<li><a href="#org4eb5d66">6.1.3. C source</a></li>
|
||||
<li><a href="#org47cc9e2">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org289844b">7. Helper Functions</a>
|
||||
<li><a href="#orgdd9ddc7">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga6c9c20">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgae1bfa9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3a9d037">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf4d9e7f">7.1.2. C header</a></li>
|
||||
<li><a href="#org5a2ede6">7.1.3. C source</a></li>
|
||||
<li><a href="#org8b9f638">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgd81be5a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgedeb3c7">7.1.2. C header</a></li>
|
||||
<li><a href="#org8559485">7.1.3. C source</a></li>
|
||||
<li><a href="#orgf3d3d1c">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b83d1d">8. End of files</a></li>
|
||||
<li><a href="#org61b5fe8">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55cb41c" class="outline-2">
|
||||
<h2 id="org55cb41c"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgadd43b4" class="outline-2">
|
||||
<h2 id="orgadd43b4"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org973cdd1" class="outline-2">
|
||||
<h2 id="org973cdd1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgec33f70" class="outline-2">
|
||||
<h2 id="orgec33f70"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4bc92c2" class="outline-3">
|
||||
<h3 id="org4bc92c2"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org8391bbf" class="outline-3">
|
||||
<h3 id="org8391bbf"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org477daee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3525fa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82c3dd1" class="outline-4">
|
||||
<h4 id="org82c3dd1"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0a85db2" class="outline-4">
|
||||
<h4 id="org0a85db2"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de91a5" class="outline-4">
|
||||
<h4 id="org4de91a5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1f17e6b" class="outline-4">
|
||||
<h4 id="org1f17e6b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb27ead" class="outline-4">
|
||||
<h4 id="orgbb27ead"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgebbf38a" class="outline-4">
|
||||
<h4 id="orgebbf38a"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68aeeb4" class="outline-4">
|
||||
<h4 id="org68aeeb4"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org23ed72f" class="outline-4">
|
||||
<h4 id="org23ed72f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org257c430" class="outline-2">
|
||||
<h2 id="org257c430"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2e1b231" class="outline-2">
|
||||
<h2 id="org2e1b231"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org61f25af" class="outline-3">
|
||||
<h3 id="org61f25af"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgea51b7f" class="outline-3">
|
||||
<h3 id="orgea51b7f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org4be3989" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9aaea29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org082ca6c" class="outline-4">
|
||||
<h4 id="org082ca6c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6cbc806" class="outline-4">
|
||||
<h4 id="org6cbc806"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org407752d" class="outline-4">
|
||||
<h4 id="org407752d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org73f7310" class="outline-4">
|
||||
<h4 id="org73f7310"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93678d8" class="outline-4">
|
||||
<h4 id="org93678d8"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org69077b9" class="outline-4">
|
||||
<h4 id="org69077b9"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49298c5" class="outline-4">
|
||||
<h4 id="org49298c5"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org40bb6b8" class="outline-4">
|
||||
<h4 id="org40bb6b8"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c3ab96" class="outline-2">
|
||||
<h2 id="org3c3ab96"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgce42610" class="outline-2">
|
||||
<h2 id="orgce42610"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc3479de" class="outline-3">
|
||||
<h3 id="orgc3479de"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org75bea2d" class="outline-3">
|
||||
<h3 id="org75bea2d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org55b9c19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0508096" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc219568" class="outline-4">
|
||||
<h4 id="orgc219568"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgad727b9" class="outline-4">
|
||||
<h4 id="orgad727b9"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3a7e3e" class="outline-4">
|
||||
<h4 id="orgf3a7e3e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4aa86e6" class="outline-4">
|
||||
<h4 id="org4aa86e6"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a26825" class="outline-4">
|
||||
<h4 id="org1a26825"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org90cb10c" class="outline-4">
|
||||
<h4 id="org90cb10c"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb899736" class="outline-4">
|
||||
<h4 id="orgb899736"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org63af23f" class="outline-4">
|
||||
<h4 id="org63af23f"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4969ed" class="outline-2">
|
||||
<h2 id="orga4969ed"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org2d9decc" class="outline-2">
|
||||
<h2 id="org2d9decc"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgd691f11" class="outline-3">
|
||||
<h3 id="orgd691f11"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org49f1f3b" class="outline-3">
|
||||
<h3 id="org49f1f3b"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgad579fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45812af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5c9700b" class="outline-4">
|
||||
<h4 id="org5c9700b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbd927a8" class="outline-4">
|
||||
<h4 id="orgbd927a8"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4c36b2" class="outline-4">
|
||||
<h4 id="orge4c36b2"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org863c809" class="outline-4">
|
||||
<h4 id="org863c809"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae49cb8" class="outline-4">
|
||||
<h4 id="orgae49cb8"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4951eab" class="outline-4">
|
||||
<h4 id="org4951eab"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e88c7f" class="outline-4">
|
||||
<h4 id="org3e88c7f"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org996f476" class="outline-4">
|
||||
<h4 id="org996f476"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11e816d" class="outline-2">
|
||||
<h2 id="org11e816d"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org7d59b76" class="outline-2">
|
||||
<h2 id="org7d59b76"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgf7f31bf" class="outline-3">
|
||||
<h3 id="orgf7f31bf"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgd0baeff" class="outline-3">
|
||||
<h3 id="orgd0baeff"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org508c7a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11806ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org830eafd" class="outline-4">
|
||||
<h4 id="org830eafd"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8dadcae" class="outline-4">
|
||||
<h4 id="org8dadcae"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org887cdde" class="outline-4">
|
||||
<h4 id="org887cdde"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org64cdc82" class="outline-4">
|
||||
<h4 id="org64cdc82"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd85ce14" class="outline-4">
|
||||
<h4 id="orgd85ce14"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4eb5d66" class="outline-4">
|
||||
<h4 id="org4eb5d66"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fd7daf" class="outline-4">
|
||||
<h4 id="org9fd7daf"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org47cc9e2" class="outline-4">
|
||||
<h4 id="org47cc9e2"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org289844b" class="outline-2">
|
||||
<h2 id="org289844b"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgdd9ddc7" class="outline-2">
|
||||
<h2 id="orgdd9ddc7"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6c9c20" class="outline-3">
|
||||
<h3 id="orga6c9c20"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgae1bfa9" class="outline-3">
|
||||
<h3 id="orgae1bfa9"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org3e29a6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa5dba4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3a9d037" class="outline-4">
|
||||
<h4 id="org3a9d037"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd81be5a" class="outline-4">
|
||||
<h4 id="orgd81be5a"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4d9e7f" class="outline-4">
|
||||
<h4 id="orgf4d9e7f"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgedeb3c7" class="outline-4">
|
||||
<h4 id="orgedeb3c7"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a2ede6" class="outline-4">
|
||||
<h4 id="org5a2ede6"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8559485" class="outline-4">
|
||||
<h4 id="org8559485"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b9f638" class="outline-4">
|
||||
<h4 id="org8b9f638"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf3d3d1c" class="outline-4">
|
||||
<h4 id="orgf3d3d1c"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b83d1d" class="outline-2">
|
||||
<h2 id="org2b83d1d"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org61b5fe8" class="outline-2">
|
||||
<h2 id="org61b5fe8"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc7b4d71">1. CHBrClF</a>
|
||||
<li><a href="#org781c9ed">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org3713668">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org91b40c2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc308028">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd78e1fe">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgafbda22">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd20a4eb">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org1bb1b2c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org718bba9">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b99d64">2. N2</a>
|
||||
<li><a href="#orge4eb264">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org2de3354">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc2264a0">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org94c757f">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge0ed2e5">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf782790">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org60b3f98">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7b4d71" class="outline-2">
|
||||
<h2 id="orgc7b4d71"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org781c9ed" class="outline-2">
|
||||
<h2 id="org781c9ed"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3713668" class="outline-3">
|
||||
<h3 id="org3713668"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgafbda22" class="outline-3">
|
||||
<h3 id="orgafbda22"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91b40c2" class="outline-3">
|
||||
<h3 id="org91b40c2"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgd20a4eb" class="outline-3">
|
||||
<h3 id="orgd20a4eb"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc308028" class="outline-3">
|
||||
<h3 id="orgc308028"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org1bb1b2c" class="outline-3">
|
||||
<h3 id="org1bb1b2c"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd78e1fe" class="outline-3">
|
||||
<h3 id="orgd78e1fe"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org718bba9" class="outline-3">
|
||||
<h3 id="org718bba9"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b99d64" class="outline-2">
|
||||
<h2 id="org1b99d64"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orge4eb264" class="outline-2">
|
||||
<h2 id="orge4eb264"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2de3354" class="outline-3">
|
||||
<h3 id="org2de3354"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge0ed2e5" class="outline-3">
|
||||
<h3 id="orge0ed2e5"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2264a0" class="outline-3">
|
||||
<h3 id="orgc2264a0"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf782790" class="outline-3">
|
||||
<h3 id="orgf782790"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94c757f" class="outline-3">
|
||||
<h3 id="org94c757f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org60b3f98" class="outline-3">
|
||||
<h3 id="org60b3f98"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd45a96d">1. Local functions</a>
|
||||
<li><a href="#orgbe8765b">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd61c336">1.1. Open file</a></li>
|
||||
<li><a href="#org9945688">1.2. Electron</a></li>
|
||||
<li><a href="#org0382aa2">1.3. Nucleus</a>
|
||||
<li><a href="#orgd3f649d">1.1. Open file</a></li>
|
||||
<li><a href="#org4516ed0">1.2. Electron</a></li>
|
||||
<li><a href="#orgc0ab8c8">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org153c1e8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3d9914a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb499030">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgcdc4ec8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3a07a50">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org9ccf8f3">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f0c3e3">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org1c0ae7c">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org53f72fb">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org2d74da3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9a76de6">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb4513e9">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org841eba3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8bdc8f4">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd4490e0">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2c3fb96">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd0303f6">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgba3a065">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org5318f2e">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org040484f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb744b1a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org566bc2c">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3e501fa">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgda1182e">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb9d5556">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org8eca7a0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org1e19861">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb6719d3">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org27afdf7">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5b863c7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6d818f3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf5c0a27">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgcb5ed21">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org9e1ffdb">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga08d6fe">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgf99f735">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge54de4c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgf7b410d">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeafcb3">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org167d8e8">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org4a16209">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1343281">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2de06e2">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge0de686">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d06a22">2. Read everything</a></li>
|
||||
<li><a href="#org96aa7d2">3. Test</a>
|
||||
<li><a href="#org634daac">2. Read everything</a></li>
|
||||
<li><a href="#orga4847cd">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgf2205c2">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org595637f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org9374ef0">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org8f66f33">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org1c5579f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgaf1f6b5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4296bd7">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org841dcd1">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd45a96d" class="outline-2">
|
||||
<h2 id="orgd45a96d"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgbe8765b" class="outline-2">
|
||||
<h2 id="orgbe8765b"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd61c336" class="outline-3">
|
||||
<h3 id="orgd61c336"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgd3f649d" class="outline-3">
|
||||
<h3 id="orgd3f649d"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9945688" class="outline-3">
|
||||
<h3 id="org9945688"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4516ed0" class="outline-3">
|
||||
<h3 id="org4516ed0"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0382aa2" class="outline-3">
|
||||
<h3 id="org0382aa2"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgc0ab8c8" class="outline-3">
|
||||
<h3 id="orgc0ab8c8"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org153c1e8" class="outline-4">
|
||||
<h4 id="org153c1e8"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgcdc4ec8" class="outline-4">
|
||||
<h4 id="orgcdc4ec8"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d9914a" class="outline-4">
|
||||
<h4 id="org3d9914a"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org3a07a50" class="outline-4">
|
||||
<h4 id="org3a07a50"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb499030" class="outline-4">
|
||||
<h4 id="orgb499030"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org9ccf8f3" class="outline-4">
|
||||
<h4 id="org9ccf8f3"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f0c3e3" class="outline-3">
|
||||
<h3 id="org2f0c3e3"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org1c0ae7c" class="outline-3">
|
||||
<h3 id="org1c0ae7c"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53f72fb" class="outline-4">
|
||||
<h4 id="org53f72fb"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3e501fa" class="outline-4">
|
||||
<h4 id="org3e501fa"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d74da3" class="outline-4">
|
||||
<h4 id="org2d74da3"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgda1182e" class="outline-4">
|
||||
<h4 id="orgda1182e"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a76de6" class="outline-4">
|
||||
<h4 id="org9a76de6"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgb9d5556" class="outline-4">
|
||||
<h4 id="orgb9d5556"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4513e9" class="outline-4">
|
||||
<h4 id="orgb4513e9"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org8eca7a0" class="outline-4">
|
||||
<h4 id="org8eca7a0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org841eba3" class="outline-4">
|
||||
<h4 id="org841eba3"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org1e19861" class="outline-4">
|
||||
<h4 id="org1e19861"><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">{
|
||||
@ -832,8 +832,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bdc8f4" class="outline-4">
|
||||
<h4 id="org8bdc8f4"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgb6719d3" class="outline-4">
|
||||
<h4 id="orgb6719d3"><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">{
|
||||
@ -918,8 +918,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4490e0" class="outline-4">
|
||||
<h4 id="orgd4490e0"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org27afdf7" class="outline-4">
|
||||
<h4 id="org27afdf7"><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">{
|
||||
@ -964,8 +964,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c3fb96" class="outline-4">
|
||||
<h4 id="org2c3fb96"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org5b863c7" class="outline-4">
|
||||
<h4 id="org5b863c7"><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">{
|
||||
@ -1049,8 +1049,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0303f6" class="outline-4">
|
||||
<h4 id="orgd0303f6"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6d818f3" class="outline-4">
|
||||
<h4 id="org6d818f3"><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">{
|
||||
@ -1130,8 +1130,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba3a065" class="outline-4">
|
||||
<h4 id="orgba3a065"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf5c0a27" class="outline-4">
|
||||
<h4 id="orgf5c0a27"><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">{
|
||||
@ -1176,8 +1176,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5318f2e" class="outline-4">
|
||||
<h4 id="org5318f2e"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgcb5ed21" class="outline-4">
|
||||
<h4 id="orgcb5ed21"><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">{
|
||||
@ -1222,8 +1222,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org040484f" class="outline-4">
|
||||
<h4 id="org040484f"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org9e1ffdb" class="outline-4">
|
||||
<h4 id="org9e1ffdb"><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">{
|
||||
@ -1268,8 +1268,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb744b1a" class="outline-4">
|
||||
<h4 id="orgb744b1a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orga08d6fe" class="outline-4">
|
||||
<h4 id="orga08d6fe"><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">{
|
||||
@ -1314,8 +1314,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org566bc2c" class="outline-4">
|
||||
<h4 id="org566bc2c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgf99f735" class="outline-4">
|
||||
<h4 id="orgf99f735"><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">{
|
||||
@ -1370,8 +1370,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge54de4c" class="outline-3">
|
||||
<h3 id="orge54de4c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf7b410d" class="outline-3">
|
||||
<h3 id="orgf7b410d"><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.
|
||||
@ -1397,8 +1397,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeafcb3" class="outline-4">
|
||||
<h4 id="orgbeafcb3"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org4a16209" class="outline-4">
|
||||
<h4 id="org4a16209"><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;
|
||||
@ -1421,8 +1421,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org167d8e8" class="outline-4">
|
||||
<h4 id="org167d8e8"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org1343281" class="outline-4">
|
||||
<h4 id="org1343281"><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">{
|
||||
@ -1471,12 +1471,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2de06e2" class="outline-3">
|
||||
<h3 id="org2de06e2"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge0de686" class="outline-3">
|
||||
<h3 id="orge0de686"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0d06a22" class="outline-2">
|
||||
<h2 id="org0d06a22"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org634daac" class="outline-2">
|
||||
<h2 id="org634daac"><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>
|
||||
@ -1551,8 +1551,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96aa7d2" class="outline-2">
|
||||
<h2 id="org96aa7d2"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga4847cd" class="outline-2">
|
||||
<h2 id="orga4847cd"><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
|
||||
@ -1576,8 +1576,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2205c2" class="outline-4">
|
||||
<h4 id="orgf2205c2"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org1c5579f" class="outline-4">
|
||||
<h4 id="org1c5579f"><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>);
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org595637f" class="outline-4">
|
||||
<h4 id="org595637f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgaf1f6b5" class="outline-4">
|
||||
<h4 id="orgaf1f6b5"><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>);
|
||||
@ -1636,8 +1636,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9374ef0" class="outline-4">
|
||||
<h4 id="org9374ef0"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4296bd7" class="outline-4">
|
||||
<h4 id="org4296bd7"><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>);
|
||||
@ -1745,8 +1745,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f66f33" class="outline-4">
|
||||
<h4 id="org8f66f33"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org841dcd1" class="outline-4">
|
||||
<h4 id="org841dcd1"><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>);
|
||||
@ -1777,7 +1777,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-06 Thu 08:28 -->
|
||||
<!-- 2022-10-06 Thu 20:41 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8b355b6">1. Verificarlo probes</a>
|
||||
<li><a href="#org433a37a">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org9945bb9">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0c8821d">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org476b062">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc061c03">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgbbebda1">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4f1e42e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgafa4c84">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org73befcb">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd7cf3d5">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org50f597d">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="#org8a856a2">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgb90c103">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b355b6" class="outline-2">
|
||||
<h2 id="org8b355b6"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org433a37a" class="outline-2">
|
||||
<h2 id="org433a37a"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9945bb9" class="outline-3">
|
||||
<h3 id="org9945bb9"><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-org4f1e42e" class="outline-3">
|
||||
<h3 id="org4f1e42e"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c8821d" class="outline-3">
|
||||
<h3 id="org0c8821d"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgafa4c84" class="outline-3">
|
||||
<h3 id="orgafa4c84"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org476b062" class="outline-3">
|
||||
<h3 id="org476b062"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org73befcb" class="outline-3">
|
||||
<h3 id="org73befcb"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc061c03" class="outline-3">
|
||||
<h3 id="orgc061c03"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgd7cf3d5" class="outline-3">
|
||||
<h3 id="orgd7cf3d5"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbebda1" class="outline-3">
|
||||
<h3 id="orgbbebda1"><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-org50f597d" class="outline-3">
|
||||
<h3 id="org50f597d"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a856a2" class="outline-2">
|
||||
<h2 id="org8a856a2"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgb90c103" class="outline-2">
|
||||
<h2 id="orgb90c103"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 08:28</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 20:41</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