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</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<h1 class="title">QMCkl source code documentation</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#sec-1">1. Introduction</a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1">1.1. Language used</a></li>
|
||||
<li><a href="#sec-1-2">1.2. Source code editing</a></li>
|
||||
<li><a href="#sec-1-3">1.3. Writing in Fortran</a></li>
|
||||
<li><a href="#sec-1-4">1.4. Coding style</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-2">2. Design of the library</a>
|
||||
<ul>
|
||||
<li><a href="#sec-2-1">2.1. Naming conventions</a></li>
|
||||
<li><a href="#sec-2-2">2.2. Application programming interface</a></li>
|
||||
<li><a href="#sec-2-3">2.3. Global state</a></li>
|
||||
<li><a href="#sec-2-4">2.4. Low-level functions</a></li>
|
||||
<li><a href="#sec-2-5">2.5. High-level functions</a></li>
|
||||
<li><a href="#sec-2-6">2.6. Numerical precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-3">3. Algorithms</a></li>
|
||||
<li><a href="#sec-4">4. Rules for the API</a></li>
|
||||
<li><a href="#sec-5">5. Documentation</a></li>
|
||||
<li><a href="#sec-6">6. Acknowledgments</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1" class="outline-2">
|
||||
<h2 id="sec-1"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The ultimate goal of QMCkl is to provide a high-performance
|
||||
implementation of the main kernels of QMC. In this particular
|
||||
repository, we focus on the definition of the API and the tests,
|
||||
and on a <i>pedagogical</i> presentation of the algorithms. We expect the
|
||||
HPC experts to use this repository as a reference for re-writing
|
||||
optimized libraries.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Literate programming is particularly adapted in this context.
|
||||
Source files are written in <a href="https://karl-voit.at/2017/09/23/orgmode-as-markup-only/">org-mode</a> format, to provide useful
|
||||
comments and LaTex formulas close to the code. There exists multiple
|
||||
possibilities to convert org-mode files into different formats such as
|
||||
HTML or pdf.
|
||||
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>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The code is extracted from the org files using Emacs as a command-line
|
||||
tool in the <code>Makefile</code>, and then the produced files are compiled.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1" class="outline-3">
|
||||
<h3 id="sec-1-1"><span class="section-number-3">1.1</span> Language used</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Fortran is one of the most common languages used by the community,
|
||||
and is simple enough to make the algorithms readable. Hence we
|
||||
propose in this pedagogical implementation of QMCkl to use Fortran
|
||||
to express the algorithms. For specific internal functions where
|
||||
the C language is more natural, C is used.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
As Fortran modules generate compiler-dependent files, the use of
|
||||
modules is restricted to the internal use of the library, otherwise
|
||||
the compliance with C is violated.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The external dependencies should be kept as small as possible, so
|
||||
external libraries should be used <i>only</i> if their used is strongly
|
||||
justified.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-2" class="outline-3">
|
||||
<h3 id="sec-1-2"><span class="section-number-3">1.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Any text editor can be used to edit org-mode files. For a better
|
||||
user experience Emacs is recommended.
|
||||
For users hating Emacs, it is good to know that Emacs can behave
|
||||
like Vim when switched into ``Evil'' mode. There also exists
|
||||
<a href="https://www.spacemacs.org">Spacemacs</a> which helps the transition for Vim users.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
For users with a preference for Jupyter notebooks, the following
|
||||
script can convert jupyter notebooks to org-mode files:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-"nb_to_org.sh"lang"nb_to_org.sh"switches"nb_to_org.sh"flags">"nb_to_org.sh"body
|
||||
</pre>
|
||||
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|
||||
|
||||
<p>
|
||||
And pandoc can convert multiple markdown formats into org-mode.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-3" class="outline-3">
|
||||
<h3 id="sec-1-3"><span class="section-number-3">1.3</span> Writing in Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
The Fortran source files should provide a C interface using
|
||||
<code>iso_c_binding</code>. The name of the Fortran source files should end
|
||||
with <code>_f.f90</code> to be properly handled by the Makefile.
|
||||
The names of the functions defined in fortran should be the same as
|
||||
those exposed in the API suffixed by <code>_f</code>.
|
||||
Fortran interface files should also be written in a file with a
|
||||
<code>.fh</code> extension.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
For more guidelines on using Fortran to generate a C interface, see
|
||||
<a href="http://fortranwiki.org/fortran/show/Generating+C+Interfaces">this link</a>
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-4" class="outline-3">
|
||||
<h3 id="sec-1-4"><span class="section-number-3">1.4</span> Coding style</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
To improve readability, we maintain a consistent coding style in the library.
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li>For C source files, we will use <span class="underline"><span class="underline">(decide on a coding style)</span></span>
|
||||
</li>
|
||||
<li>For Fortran source files, we will use <span class="underline"><span class="underline">(decide on a coding style)</span></span>
|
||||
</li>
|
||||
</ul>
|
||||
|
||||
<p>
|
||||
Coding style can be automatically checked with <a href="https://clang.llvm.org/docs/ClangFormat.html">clang-format</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2" class="outline-2">
|
||||
<h2 id="sec-2"><span class="section-number-2">2</span> Design of the library</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The proposed API should allow the library to:
|
||||
</p>
|
||||
<ul class="org-ul">
|
||||
<li>deal with memory transfers between CPU and accelerators
|
||||
</li>
|
||||
<li>use different levels of floating-point precision
|
||||
</li>
|
||||
</ul>
|
||||
|
||||
<p>
|
||||
We chose a multi-layered design with low-level and high-level
|
||||
functions (see below).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-1" class="outline-3">
|
||||
<h3 id="sec-2-1"><span class="section-number-3">2.1</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Use <code>qmckl_</code> as a prefix for all exported functions and variables.
|
||||
All exported header files should have a filename with the prefix
|
||||
<code>qmckl_</code>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
If the name of the org-mode file is <code>xxx.org</code>, the name of the
|
||||
produced C files should be <code>xxx.c</code> and <code>xxx.h</code> and the name of the
|
||||
produced Fortran files should be <code>xxx.f90</code>
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Arrays are in uppercase and scalars are in lowercase.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-2" class="outline-3">
|
||||
<h3 id="sec-2-2"><span class="section-number-3">2.2</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The application programming interface (API) is designed to be
|
||||
compatible with the C programming language (not C++), to ensure
|
||||
that the library will be easily usable in any language.
|
||||
This implies that only the following data types are allowed in the API:
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li>32-bit and 64-bit floats and arrays (<code>real</code> and <code>double</code>)
|
||||
</li>
|
||||
<li>32-bit and 64-bit integers and arrays (<code>int32_t</code> and <code>int64_t</code>)
|
||||
</li>
|
||||
<li>Pointers should be represented as 64-bit integers (even on
|
||||
32-bit architectures)
|
||||
</li>
|
||||
<li>ASCII strings are represented as a pointers to a character arrays
|
||||
and terminated by a zero character (C convention).
|
||||
</li>
|
||||
</ul>
|
||||
|
||||
<p>
|
||||
Complex numbers can be represented by an array of 2 floats.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
To facilitate the use in other languages than C, we provide some
|
||||
bindings in other languages in other repositories.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-3" class="outline-3">
|
||||
<h3 id="sec-2-3"><span class="section-number-3">2.3</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances of
|
||||
the library. To solve this problem we propose to use a pointer to a
|
||||
<code>context</code> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <code>context</code> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Modifying the state is done by setters and getters, prefixed
|
||||
by <code>qmckl_context_set_</code> an <code>qmckl_context_get_</code>.
|
||||
When a context variable is modified by a setter, a copy of the old
|
||||
data structure is made and updated, and the pointer to the new data
|
||||
structure is returned, such that the old contexts can still be
|
||||
accessed.
|
||||
It is also possible to modify the state in an impure fashion, using
|
||||
the <code>qmckl_context_update_</code> functions.
|
||||
The context and its old versions can be destroyed with
|
||||
<code>qmckl_context_destroy</code>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-4" class="outline-3">
|
||||
<h3 id="sec-2-4"><span class="section-number-3">2.4</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of the
|
||||
function call tree (they don't call any other QMCkl function).
|
||||
</p>
|
||||
|
||||
<p>
|
||||
This functions are <i>pure</i>, and unaware of the QMCkl <code>context</code>. 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-sec-2-5" class="outline-3">
|
||||
<h3 id="sec-2-5"><span class="section-number-3">2.5</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
They are able to choose which lower-level function to call
|
||||
depending on the required precision, and do the corresponding type
|
||||
conversions.
|
||||
These functions are also responsible for allocating temporary
|
||||
storage, to simplify the use of accelerators.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The high-level functions should be pure, unless the introduction of
|
||||
non-purity is justified. All the side effects should be made in the
|
||||
<code>context</code> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-6" class="outline-3">
|
||||
<h3 id="sec-2-6"><span class="section-number-3">2.6</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
The number of bits of precision required for a function 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
|
||||
<code>context</code> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-3" class="outline-2">
|
||||
<h2 id="sec-3"><span class="section-number-2">3</span> Algorithms</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
its arithmetic complexity (number of flops per byte). Therefore,
|
||||
for small sizes \(\mathcal{O}(N^3)\) and \(\mathcal{O}(N^2)\) algorithms
|
||||
are better adapted than linear scaling algorithms.
|
||||
As QMCkl is a general purpose library, multiple algorithms should
|
||||
be implemented adapted to different problem sizes.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-4" class="outline-2">
|
||||
<h2 id="sec-4"><span class="section-number-2">4</span> Rules for the API</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<ul class="org-ul">
|
||||
<li><code>stdint</code> should be used for integers (<code>int32_t</code>, <code>int64_t</code>)
|
||||
</li>
|
||||
<li>integers used for counting should always be <code>int64_t</code>
|
||||
</li>
|
||||
<li>floats should be by default <code>double</code>, unless explicitly mentioned
|
||||
</li>
|
||||
<li>pointers are converted to <code>int64_t</code> to increase portability
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-5" class="outline-2">
|
||||
<h2 id="sec-5"><span class="section-number-2">5</span> Documentation</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<ul class="org-ul">
|
||||
<li><a href="./qmckl.html">Main QMCkl header file</a>
|
||||
</li>
|
||||
<li><a href="./qmckl_memory.html">Memory management</a>
|
||||
</li>
|
||||
<li><a href="./qmckl_context.html">Context</a>
|
||||
</li>
|
||||
<li><a href="./qmckl_distance.html">Distance</a>
|
||||
</li>
|
||||
<li><a href="./qmckl_ao.html">Atomic orbitals</a>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-6" class="outline-2">
|
||||
<h2 id="sec-6"><span class="section-number-2">6</span> Acknowledgments</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
<img src="https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg" alt="euflag.jpg" />
|
||||
<a href="https://trex-coe.eu">TREX: Targeting Real Chemical Accuracy at the Exascale</a> project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-04 Wed 23:47</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
71
config.el
Executable file
71
config.el
Executable file
@ -0,0 +1,71 @@
|
||||
;; Thanks to Tobias's answer on Emacs Stack Exchange:
|
||||
;; https://emacs.stackexchange.com/questions/38437/org-mode-batch-export-missing-syntax-highlighting
|
||||
|
||||
(package-initialize)
|
||||
(require 'htmlize)
|
||||
(require 'font-lock)
|
||||
(require 'subr-x) ;; for `when-let'
|
||||
|
||||
(unless (boundp 'maximal-integer)
|
||||
(defconst maximal-integer (lsh -1 -1)
|
||||
"Maximal integer value representable natively in emacs lisp."))
|
||||
|
||||
(defun face-spec-default (spec)
|
||||
"Get list containing at most the default entry of face SPEC.
|
||||
Return nil if SPEC has no default entry."
|
||||
(let* ((first (car-safe spec))
|
||||
(display (car-safe first)))
|
||||
(when (eq display 'default)
|
||||
(list (car-safe spec)))))
|
||||
|
||||
(defun face-spec-min-color (display-atts)
|
||||
"Get min-color entry of DISPLAY-ATTS pair from face spec."
|
||||
(let* ((display (car-safe display-atts)))
|
||||
(or (car-safe (cdr (assoc 'min-colors display)))
|
||||
maximal-integer)))
|
||||
|
||||
(defun face-spec-highest-color (spec)
|
||||
"Search face SPEC for highest color.
|
||||
That means the DISPLAY entry of SPEC
|
||||
with class 'color and highest min-color value."
|
||||
(let ((color-list (cl-remove-if-not
|
||||
(lambda (display-atts)
|
||||
(when-let ((display (car-safe display-atts))
|
||||
(class (and (listp display)
|
||||
(assoc 'class display)))
|
||||
(background (assoc 'background display)))
|
||||
(and (member 'light (cdr background))
|
||||
(member 'color (cdr class)))))
|
||||
spec)))
|
||||
(cl-reduce (lambda (display-atts1 display-atts2)
|
||||
(if (> (face-spec-min-color display-atts1)
|
||||
(face-spec-min-color display-atts2))
|
||||
display-atts1
|
||||
display-atts2))
|
||||
(cdr color-list)
|
||||
:initial-value (car color-list))))
|
||||
|
||||
(defun face-spec-t (spec)
|
||||
"Search face SPEC for fall back."
|
||||
(cl-find-if (lambda (display-atts)
|
||||
(eq (car-safe display-atts) t))
|
||||
spec))
|
||||
|
||||
(defun my-face-attribute (face attribute &optional frame inherit)
|
||||
"Get FACE ATTRIBUTE from `face-user-default-spec' and not from `face-attribute'."
|
||||
(let* ((face-spec (face-user-default-spec face))
|
||||
(display-attr (or (face-spec-highest-color face-spec)
|
||||
(face-spec-t face-spec)))
|
||||
(attr (cdr display-attr))
|
||||
(val (or (plist-get attr attribute) (car-safe (cdr (assoc attribute attr))))))
|
||||
;; (message "attribute: %S" attribute) ;; for debugging
|
||||
(when (and (null (eq attribute :inherit))
|
||||
(null val))
|
||||
(let ((inherited-face (my-face-attribute face :inherit)))
|
||||
(when (and inherited-face
|
||||
(null (eq inherited-face 'unspecified)))
|
||||
(setq val (my-face-attribute inherited-face attribute)))))
|
||||
;; (message "face: %S attribute: %S display-attr: %S, val: %S" face attribute display-attr val) ;; for debugging
|
||||
(or val 'unspecified)))
|
||||
|
||||
(advice-add 'face-attribute :override #'my-face-attribute)
|
||||
1882
htmlize.el
Normal file
1882
htmlize.el
Normal file
File diff suppressed because it is too large
Load Diff
2349
index.html
Normal file
2349
index.html
Normal file
File diff suppressed because it is too large
Load Diff
255
qmckl.html
255
qmckl.html
@ -1,255 +0,0 @@
|
||||
<?xml version="1.0" encoding="utf-8"?>
|
||||
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<title>QMCkl C header</title>
|
||||
<!-- 2020-11-04 Wed 23:47 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="generator" content="Org-mode" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center; }
|
||||
.todo { font-family: monospace; color: red; }
|
||||
.done { color: green; }
|
||||
.tag { background-color: #eee; font-family: monospace;
|
||||
padding: 2px; font-size: 80%; font-weight: normal; }
|
||||
.timestamp { color: #bebebe; }
|
||||
.timestamp-kwd { color: #5f9ea0; }
|
||||
.right { margin-left: auto; margin-right: 0px; text-align: right; }
|
||||
.left { margin-left: 0px; margin-right: auto; text-align: left; }
|
||||
.center { margin-left: auto; margin-right: auto; text-align: center; }
|
||||
.underline { text-decoration: underline; }
|
||||
#postamble p, #preamble p { font-size: 90%; margin: .2em; }
|
||||
p.verse { margin-left: 3%; }
|
||||
pre {
|
||||
border: 1px solid #ccc;
|
||||
box-shadow: 3px 3px 3px #eee;
|
||||
padding: 8pt;
|
||||
font-family: monospace;
|
||||
overflow: auto;
|
||||
margin: 1.2em;
|
||||
}
|
||||
pre.src {
|
||||
position: relative;
|
||||
overflow: visible;
|
||||
padding-top: 1.2em;
|
||||
}
|
||||
pre.src:before {
|
||||
display: none;
|
||||
position: absolute;
|
||||
background-color: white;
|
||||
top: -10px;
|
||||
right: 10px;
|
||||
padding: 3px;
|
||||
border: 1px solid black;
|
||||
}
|
||||
pre.src:hover:before { display: inline;}
|
||||
pre.src-sh:before { content: 'sh'; }
|
||||
pre.src-bash:before { content: 'sh'; }
|
||||
pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
|
||||
pre.src-R:before { content: 'R'; }
|
||||
pre.src-perl:before { content: 'Perl'; }
|
||||
pre.src-java:before { content: 'Java'; }
|
||||
pre.src-sql:before { content: 'SQL'; }
|
||||
|
||||
table { border-collapse:collapse; }
|
||||
caption.t-above { caption-side: top; }
|
||||
caption.t-bottom { caption-side: bottom; }
|
||||
td, th { vertical-align:top; }
|
||||
th.right { text-align: center; }
|
||||
th.left { text-align: center; }
|
||||
th.center { text-align: center; }
|
||||
td.right { text-align: right; }
|
||||
td.left { text-align: left; }
|
||||
td.center { text-align: center; }
|
||||
dt { font-weight: bold; }
|
||||
.footpara:nth-child(2) { display: inline; }
|
||||
.footpara { display: block; }
|
||||
.footdef { margin-bottom: 1em; }
|
||||
.figure { padding: 1em; }
|
||||
.figure p { text-align: center; }
|
||||
.inlinetask {
|
||||
padding: 10px;
|
||||
border: 2px solid gray;
|
||||
margin: 10px;
|
||||
background: #ffffcc;
|
||||
}
|
||||
#org-div-home-and-up
|
||||
{ text-align: right; font-size: 70%; white-space: nowrap; }
|
||||
textarea { overflow-x: auto; }
|
||||
.linenr { font-size: smaller }
|
||||
.code-highlighted { background-color: #ffff00; }
|
||||
.org-info-js_info-navigation { border-style: none; }
|
||||
#org-info-js_console-label
|
||||
{ font-size: 10px; font-weight: bold; white-space: nowrap; }
|
||||
.org-info-js_search-highlight
|
||||
{ background-color: #ffff00; color: #000000; font-weight: bold; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
|
||||
<script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>
|
||||
<script type="text/javascript">
|
||||
/*
|
||||
@licstart The following is the entire license notice for the
|
||||
JavaScript code in this tag.
|
||||
|
||||
Copyright (C) 2012-2013 Free Software Foundation, Inc.
|
||||
|
||||
The JavaScript code in this tag is free software: you can
|
||||
redistribute it and/or modify it under the terms of the GNU
|
||||
General Public License (GNU GPL) as published by the Free Software
|
||||
Foundation, either version 3 of the License, or (at your option)
|
||||
any later version. The code is distributed WITHOUT ANY WARRANTY;
|
||||
without even the implied warranty of MERCHANTABILITY or FITNESS
|
||||
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
||||
|
||||
As additional permission under GNU GPL version 3 section 7, you
|
||||
may distribute non-source (e.g., minimized or compacted) forms of
|
||||
that code without the copy of the GNU GPL normally required by
|
||||
section 4, provided you include this license notice and a URL
|
||||
through which recipients can access the Corresponding Source.
|
||||
|
||||
|
||||
@licend The above is the entire license notice
|
||||
for the JavaScript code in this tag.
|
||||
*/
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
function CodeHighlightOn(elem, id)
|
||||
{
|
||||
var target = document.getElementById(id);
|
||||
if(null != target) {
|
||||
elem.cacheClassElem = elem.className;
|
||||
elem.cacheClassTarget = target.className;
|
||||
target.className = "code-highlighted";
|
||||
elem.className = "code-highlighted";
|
||||
}
|
||||
}
|
||||
function CodeHighlightOff(elem, id)
|
||||
{
|
||||
var target = document.getElementById(id);
|
||||
if(elem.cacheClassElem)
|
||||
elem.className = elem.cacheClassElem;
|
||||
if(elem.cacheClassTarget)
|
||||
target.className = elem.cacheClassTarget;
|
||||
}
|
||||
/*]]>*///-->
|
||||
</script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<h1 class="title">QMCkl C header</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#sec-1">1. Constants</a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1">1.1. Success/failure</a></li>
|
||||
<li><a href="#sec-1-2">1.2. Precision-related constants</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-2">2. Header files</a></li>
|
||||
<li><a href="#sec-3">3. End of header</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<p>
|
||||
This file produces the <code>qmckl.h</code> header file, which is included in all
|
||||
other C header files. It is the main entry point to the library.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">#ifndef QMCKL_H
|
||||
#define QMCKL_H
|
||||
#include <stdlib.h>
|
||||
#include <stdint.h>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1" class="outline-2">
|
||||
<h2 id="sec-1"><span class="section-number-2">1</span> Constants</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div><div id="outline-container-sec-1-1" class="outline-3">
|
||||
<h3 id="sec-1-1"><span class="section-number-3">1.1</span> Success/failure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
These are the codes returned by the functions to indicate success
|
||||
or failure. All such functions should have as a return type <code>qmckl_exit_code</code>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">#define QMCKL_SUCCESS 0
|
||||
#define QMCKL_FAILURE 1
|
||||
|
||||
typedef int32_t qmckl_exit_code;
|
||||
typedef int64_t qmckl_context ;
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-sec-1-2" class="outline-3">
|
||||
<h3 id="sec-1-2"><span class="section-number-3">1.2</span> Precision-related constants</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
default parameters determining the target numerical precision and
|
||||
range are defined.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">#define QMCKL_DEFAULT_PRECISION 53
|
||||
#define QMCKL_DEFAULT_RANGE 11
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2" class="outline-2">
|
||||
<h2 id="sec-2"><span class="section-number-2">2</span> Header files</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
All the functions expoed in the API are defined in the following
|
||||
header files.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">#include "qmckl_memory.h"
|
||||
#include "qmckl_context.h"
|
||||
|
||||
#include "qmckl_distance.h"
|
||||
#include "qmckl_ao.h"
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-3" class="outline-2">
|
||||
<h2 id="sec-3"><span class="section-number-2">3</span> End of header</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">#endif
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-04 Wed 23:47</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
860
qmckl_ao.html
860
qmckl_ao.html
@ -1,860 +0,0 @@
|
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<?xml version="1.0" encoding="utf-8"?>
|
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|
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<head>
|
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<title>Atomic Orbitals</title>
|
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/*
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@licstart The following is the entire license notice for the
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Copyright (C) 2012-2013 Free Software Foundation, Inc.
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any later version. The code is distributed WITHOUT ANY WARRANTY;
|
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without even the implied warranty of MERCHANTABILITY or FITNESS
|
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
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|
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As additional permission under GNU GPL version 3 section 7, you
|
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may distribute non-source (e.g., minimized or compacted) forms of
|
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that code without the copy of the GNU GPL normally required by
|
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section 4, provided you include this license notice and a URL
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@licend The above is the entire license notice
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|
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/*]]>*///-->
|
||||
</script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<h1 class="title">Atomic Orbitals</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#sec-1">1. Polynomials</a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1">1.1. <code>qmckl_ao_powers</code></a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1-1">1.1.1. Arguments</a></li>
|
||||
<li><a href="#sec-1-1-2">1.1.2. Requirements</a></li>
|
||||
<li><a href="#sec-1-1-3">1.1.3. Header</a></li>
|
||||
<li><a href="#sec-1-1-4">1.1.4. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-1-2">1.2. <code>qmckl_ao_polynomial_vgl</code></a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-2-1">1.2.1. Arguments</a></li>
|
||||
<li><a href="#sec-1-2-2">1.2.2. Requirements</a></li>
|
||||
<li><a href="#sec-1-2-3">1.2.3. Header</a></li>
|
||||
<li><a href="#sec-1-2-4">1.2.4. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-2">2. Gaussian basis functions</a>
|
||||
<ul>
|
||||
<li><a href="#sec-2-1">2.1. <code>qmckl_ao_gaussians_vgl</code></a>
|
||||
<ul>
|
||||
<li><a href="#sec-2-1-1">2.1.1. Arguments</a></li>
|
||||
<li><a href="#sec-2-1-2">2.1.2. Requirements</a></li>
|
||||
<li><a href="#sec-2-1-3">2.1.3. Header</a></li>
|
||||
<li><a href="#sec-2-1-4">2.1.4. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-3">3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<p>
|
||||
This files contains all the routines for the computation of the
|
||||
values, gradients and Laplacian of the atomic basis functions.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
4 files are produced:
|
||||
</p>
|
||||
<ul class="org-ul">
|
||||
<li>a header file : <code>qmckl_ao.h</code>
|
||||
</li>
|
||||
<li>a source file : <code>qmckl_ao.f90</code>
|
||||
</li>
|
||||
<li>a C test file : <code>test_qmckl_ao.c</code>
|
||||
</li>
|
||||
<li>a Fortran test file : <code>test_qmckl_ao_f.f90</code>
|
||||
</li>
|
||||
</ul>
|
||||
|
||||
<div id="outline-container-sec-1" class="outline-2">
|
||||
<h2 id="sec-1"><span class="section-number-2">1</span> Polynomials</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
\[
|
||||
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
|
||||
\]
|
||||
</p>
|
||||
\begin{eqnarray*}
|
||||
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
|
||||
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
|
||||
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
|
||||
\end{eqnarray*}
|
||||
\begin{eqnarray*}
|
||||
\left( \frac{\partial }{\partial x^2} +
|
||||
\frac{\partial }{\partial y^2} +
|
||||
\frac{\partial }{\partial z^2} \right) P_l
|
||||
\left(\mathbf{r},\mathbf{R}_i \right) & = &
|
||||
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
|
||||
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
|
||||
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}
|
||||
\end{eqnarray*}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1" class="outline-3">
|
||||
<h3 id="sec-1-1"><span class="section-number-3">1.1</span> <code>qmckl_ao_powers</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Computes all the powers of the <code>n</code> input data up to the given
|
||||
maximum value given in input for each of the \(n\) points:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[ P_{ij} = X_j^i \]
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-1" class="outline-4">
|
||||
<h4 id="sec-1-1-1"><span class="section-number-4">1.1.1</span> Arguments</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="left"><code>context</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>n</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Number of values</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>X(n)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the input values</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>LMAX(n)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the maximum power for each value</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>P(LDP,n)</code></td>
|
||||
<td class="left">output</td>
|
||||
<td class="left">Array containing all the powers of <code>X</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>LDP</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of array <code>P</code></td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-2" class="outline-4">
|
||||
<h4 id="sec-1-1-2"><span class="section-number-4">1.1.2</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0
|
||||
</li>
|
||||
<li><code>n</code> > 0
|
||||
</li>
|
||||
<li><code>X</code> is allocated with at least \(n \times 8\) bytes
|
||||
</li>
|
||||
<li><code>LMAX</code> is allocated with at least \(n \times 4\) bytes
|
||||
</li>
|
||||
<li><code>P</code> is allocated with at least \(n \times \max_i \text{LMAX}_i \times 8\) bytes
|
||||
</li>
|
||||
<li><code>LDP</code> >= \(\max_i\) <code>LMAX[i]</code>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-3" class="outline-4">
|
||||
<h4 id="sec-1-1-3"><span class="section-number-4">1.1.3</span> Header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">qmckl_exit_code qmckl_ao_powers(const qmckl_context context,
|
||||
const int64_t n,
|
||||
const double *X, const int32_t *LMAX,
|
||||
const double *P, const int64_t LDP);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-4" class="outline-4">
|
||||
<h4 id="sec-1-1-4"><span class="section-number-4">1.1.4</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-f90">integer function qmckl_ao_powers_f(context, n, X, LMAX, P, ldp) result(info)
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
integer*8 , intent(in) :: n
|
||||
real*8 , intent(in) :: X(n)
|
||||
integer , intent(in) :: LMAX(n)
|
||||
real*8 , intent(out) :: P(ldp,n)
|
||||
integer*8 , intent(in) :: ldp
|
||||
|
||||
integer*8 :: i,j
|
||||
|
||||
info = 0
|
||||
|
||||
if (context == 0_8) then
|
||||
info = -1
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDP < MAXVAL(LMAX)) then
|
||||
info = -2
|
||||
return
|
||||
endif
|
||||
|
||||
do j=1,n
|
||||
P(1,j) = X(j)
|
||||
do i=2,LMAX(j)
|
||||
P(i,j) = P(i-1,j) * X(j)
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_ao_powers_f
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-sec-1-2" class="outline-3">
|
||||
<h3 id="sec-1-2"><span class="section-number-3">1.2</span> <code>qmckl_ao_polynomial_vgl</code></h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Computes the values, gradients and Laplacians at a given point of
|
||||
all polynomials with an angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-2-1" class="outline-4">
|
||||
<h4 id="sec-1-2-1"><span class="section-number-4">1.2.1</span> Arguments</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="left"><code>context</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>X(3)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the coordinates of the points</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>R(3)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the x,y,z coordinates of the center</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>lmax</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Maximum angular momentum</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>n</code></td>
|
||||
<td class="left">output</td>
|
||||
<td class="left">Number of computed polynomials</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>L(ldl,n)</code></td>
|
||||
<td class="left">output</td>
|
||||
<td class="left">Contains a,b,c for all <code>n</code> results</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>ldl</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of <code>L</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>VGL(ldv,5)</code></td>
|
||||
<td class="left">output</td>
|
||||
<td class="left">Value, gradients and Laplacian of the polynomials</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>ldv</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of array <code>VGL</code></td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-2-2" class="outline-4">
|
||||
<h4 id="sec-1-2-2"><span class="section-number-4">1.2.2</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0
|
||||
</li>
|
||||
<li><code>n</code> > 0
|
||||
</li>
|
||||
<li><code>lmax</code> >= 0
|
||||
</li>
|
||||
<li><code>ldl</code> >= 3
|
||||
</li>
|
||||
<li><code>ldv</code> >= (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
|
||||
</li>
|
||||
<li><code>X</code> is allocated with at least \(3 \times 8\) bytes
|
||||
</li>
|
||||
<li><code>R</code> is allocated with at least \(3 \times 8\) bytes
|
||||
</li>
|
||||
<li><code>L</code> is allocated with at least \(3 \times n \times 4\) bytes
|
||||
</li>
|
||||
<li><code>VGL</code> is allocated with at least \(n \times 5 \times 8\) bytes
|
||||
</li>
|
||||
<li>On output, <code>n</code> should be equal to (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-2-3" class="outline-4">
|
||||
<h4 id="sec-1-2-3"><span class="section-number-4">1.2.3</span> Header</h4>
|
||||
<div class="outline-text-4" id="text-1-2-3">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
|
||||
const double *X, const double *R,
|
||||
const int32_t lmax, const int64_t *n,
|
||||
const int32_t *L, const int64_t ldl,
|
||||
const double *VGL, const int64_t ldv);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-2-4" class="outline-4">
|
||||
<h4 id="sec-1-2-4"><span class="section-number-4">1.2.4</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-f90">integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
real*8 , intent(in) :: X(3), R(3)
|
||||
integer , intent(in) :: lmax
|
||||
integer*8 , intent(out) :: n
|
||||
integer , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer*8 , intent(in) :: ldl
|
||||
real*8 , intent(out) :: VGL(ldv,5)
|
||||
integer*8 , intent(in) :: ldv
|
||||
|
||||
integer*8 :: i,j
|
||||
integer :: a,b,c,d
|
||||
real*8 :: Y(3)
|
||||
integer :: lmax_array(3)
|
||||
real*8 :: pows(-2:lmax,3)
|
||||
integer, external :: qmckl_ao_powers_f
|
||||
double precision :: xy, yz, xz
|
||||
double precision :: da, db, dc, dd
|
||||
|
||||
info = 0
|
||||
|
||||
if (context == 0_8) then
|
||||
info = -1
|
||||
return
|
||||
endif
|
||||
|
||||
if (ldl < 3) then
|
||||
info = -2
|
||||
return
|
||||
endif
|
||||
|
||||
if (ldv < (lmax+1)*(lmax+2)*(lmax+3)/6) then
|
||||
info = -3
|
||||
return
|
||||
endif
|
||||
|
||||
if (lmax <= 0) then
|
||||
info = -4
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
do i=1,3
|
||||
Y(i) = X(i) - R(i)
|
||||
end do
|
||||
pows(-2:-1,1:3) = 0.d0
|
||||
pows(0,1:3) = 1.d0
|
||||
lmax_array(1:3) = lmax
|
||||
info = qmckl_ao_powers_f(context, 1_8, Y(1), (/lmax/), pows(1,1), size(pows,1,kind=8))
|
||||
if (info /= 0) return
|
||||
info = qmckl_ao_powers_f(context, 1_8, Y(2), (/lmax/), pows(1,2), size(pows,1,kind=8))
|
||||
if (info /= 0) return
|
||||
info = qmckl_ao_powers_f(context, 1_8, Y(3), (/lmax/), pows(1,3), size(pows,1,kind=8))
|
||||
if (info /= 0) return
|
||||
|
||||
|
||||
vgl(1,1) = 1.d0
|
||||
vgl(1,2:5) = 0.d0
|
||||
l(1:3,1) = 0
|
||||
n=1
|
||||
dd = 1.d0
|
||||
do d=1,lmax
|
||||
da = 0.d0
|
||||
do a=0,d
|
||||
db = 0.d0
|
||||
do b=0,d-a
|
||||
c = d - a - b
|
||||
dc = dd - da - db
|
||||
n = n+1
|
||||
l(1,n) = a
|
||||
l(2,n) = b
|
||||
l(3,n) = c
|
||||
|
||||
xy = pows(a,1) * pows(b,2)
|
||||
yz = pows(b,2) * pows(c,3)
|
||||
xz = pows(a,1) * pows(c,3)
|
||||
|
||||
vgl(n,1) = xy * pows(c,3)
|
||||
|
||||
xy = dc * xy
|
||||
xz = db * xz
|
||||
yz = da * yz
|
||||
|
||||
vgl(n,2) = pows(a-1,1) * yz
|
||||
vgl(n,3) = pows(b-1,2) * xz
|
||||
vgl(n,4) = pows(c-1,3) * xy
|
||||
|
||||
vgl(n,5) = &
|
||||
(da-1.d0) * pows(a-2,1) * yz + &
|
||||
(db-1.d0) * pows(b-2,2) * xz + &
|
||||
(dc-1.d0) * pows(c-2,3) * xy
|
||||
|
||||
db = db + 1.d0
|
||||
end do
|
||||
da = da + 1.d0
|
||||
end do
|
||||
dd = dd + 1.d0
|
||||
end do
|
||||
|
||||
if (n /= (lmax+1)*(lmax+2)*(lmax+3)/6) then
|
||||
info = -5
|
||||
return
|
||||
endif
|
||||
|
||||
info = 0
|
||||
|
||||
end function qmckl_ao_polynomial_vgl_f
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-sec-2" class="outline-2">
|
||||
<h2 id="sec-2"><span class="section-number-2">2</span> Gaussian basis functions</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div><div id="outline-container-sec-2-1" class="outline-3">
|
||||
<h3 id="sec-2-1"><span class="section-number-3">2.1</span> <code>qmckl_ao_gaussians_vgl</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Computes the values, gradients and Laplacians at a given point of
|
||||
<code>n</code> Gaussian functions centered at the same point:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[ v_i = exp(-a_i |X-R|^2) \]
|
||||
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
|
||||
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
|
||||
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
|
||||
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-1-1" class="outline-4">
|
||||
<h4 id="sec-2-1-1"><span class="section-number-4">2.1.1</span> Arguments</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="left"><code>context</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>X(3)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the coordinates of the points</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>R(3)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the x,y,z coordinates of the center</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>n</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Number of computed gaussians</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>A(n)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Exponents of the Gaussians</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>VGL(ldv,5)</code></td>
|
||||
<td class="left">output</td>
|
||||
<td class="left">Value, gradients and Laplacian of the Gaussians</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>ldv</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of array <code>VGL</code></td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-1-2" class="outline-4">
|
||||
<h4 id="sec-2-1-2"><span class="section-number-4">2.1.2</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0
|
||||
</li>
|
||||
<li><code>n</code> > 0
|
||||
</li>
|
||||
<li><code>ldv</code> >= 5
|
||||
</li>
|
||||
<li><code>A(i)</code> > 0 for all <code>i</code>
|
||||
</li>
|
||||
<li><code>X</code> is allocated with at least \(3 \times 8\) bytes
|
||||
</li>
|
||||
<li><code>R</code> is allocated with at least \(3 \times 8\) bytes
|
||||
</li>
|
||||
<li><code>A</code> is allocated with at least \(n \times 8\) bytes
|
||||
</li>
|
||||
<li><code>VGL</code> is allocated with at least \(n \times 5 \times 8\) bytes
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-1-3" class="outline-4">
|
||||
<h4 id="sec-2-1-3"><span class="section-number-4">2.1.3</span> Header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">qmckl_exit_code qmckl_ao_gaussians_vgl(const qmckl_context context,
|
||||
const double *X, const double *R,
|
||||
const int64_t *n, const int64_t *A,
|
||||
const double *VGL, const int64_t ldv);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-1-4" class="outline-4">
|
||||
<h4 id="sec-2-1-4"><span class="section-number-4">2.1.4</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-f90">integer function qmckl_ao_gaussians_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
real*8 , intent(in) :: X(3), R(3)
|
||||
integer*8 , intent(in) :: n
|
||||
real*8 , intent(in) :: A(n)
|
||||
real*8 , intent(out) :: VGL(ldv,5)
|
||||
integer*8 , intent(in) :: ldv
|
||||
|
||||
integer*8 :: i,j
|
||||
real*8 :: Y(3), r2, t, u, v
|
||||
|
||||
info = 0
|
||||
|
||||
if (context == 0_8) then
|
||||
info = -1
|
||||
return
|
||||
endif
|
||||
|
||||
if (n <= 0) then
|
||||
info = -2
|
||||
return
|
||||
endif
|
||||
|
||||
if (ldv < n) then
|
||||
info = -3
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
do i=1,3
|
||||
Y(i) = X(i) - R(i)
|
||||
end do
|
||||
r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3)
|
||||
|
||||
do i=1,n
|
||||
VGL(i,1) = dexp(-A(i) * r2)
|
||||
end do
|
||||
|
||||
do i=1,n
|
||||
VGL(i,5) = A(i) * VGL(i,1)
|
||||
end do
|
||||
|
||||
t = -2.d0 * ( X(1) - R(1) )
|
||||
u = -2.d0 * ( X(2) - R(2) )
|
||||
v = -2.d0 * ( X(3) - R(3) )
|
||||
|
||||
do i=1,n
|
||||
VGL(i,2) = t * VGL(i,5)
|
||||
VGL(i,3) = u * VGL(i,5)
|
||||
VGL(i,4) = v * VGL(i,5)
|
||||
end do
|
||||
|
||||
t = 4.d0 * r2
|
||||
do i=1,n
|
||||
VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5)
|
||||
end do
|
||||
|
||||
end function qmckl_ao_gaussians_vgl_f
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-sec-3" class="outline-2">
|
||||
<h2 id="sec-3"><span class="section-number-2">3</span> <span class="todo TODO">TODO</span> Slater basis functions</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-04 Wed 23:47</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
1049
qmckl_context.html
1049
qmckl_context.html
File diff suppressed because it is too large
Load Diff
@ -1,523 +0,0 @@
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<head>
|
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<title>Computation of distances</title>
|
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/*]]>*/-->
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</style>
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<link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
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/*
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@licstart The following is the entire license notice for the
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Copyright (C) 2012-2013 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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Foundation, either version 3 of the License, or (at your option)
|
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any later version. The code is distributed WITHOUT ANY WARRANTY;
|
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
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|
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As additional permission under GNU GPL version 3 section 7, you
|
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may distribute non-source (e.g., minimized or compacted) forms of
|
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that code without the copy of the GNU GPL normally required by
|
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section 4, provided you include this license notice and a URL
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@licend The above is the entire license notice
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*/
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</script>
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<script type="text/javascript" src="http://orgmode.org/mathjax/MathJax.js"></script>
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<script type="text/javascript">
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/*]]>*///-->
|
||||
</script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<h1 class="title">Computation of distances</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#sec-1">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1-1">1.1.1. Arguments</a></li>
|
||||
<li><a href="#sec-1-1-2">1.1.2. Requirements</a></li>
|
||||
<li><a href="#sec-1-1-3">1.1.3. Performance</a></li>
|
||||
<li><a href="#sec-1-1-4">1.1.4. Header</a></li>
|
||||
<li><a href="#sec-1-1-5">1.1.5. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<p>
|
||||
Function for the computation of distances between particles.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
4 files are produced:
|
||||
</p>
|
||||
<ul class="org-ul">
|
||||
<li>a header file : <code>qmckl_distance.h</code>
|
||||
</li>
|
||||
<li>a source file : <code>qmckl_distance.f90</code>
|
||||
</li>
|
||||
<li>a C test file : <code>test_qmckl_distance.c</code>
|
||||
</li>
|
||||
<li>a Fortran test file : <code>test_qmckl_distance_f.f90</code>
|
||||
</li>
|
||||
</ul>
|
||||
|
||||
<div id="outline-container-sec-1" class="outline-2">
|
||||
<h2 id="sec-1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div><div id="outline-container-sec-1-1" class="outline-3">
|
||||
<h3 id="sec-1-1"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Computes the matrix of the squared distances between all pairs of
|
||||
points in two sets, one point within each set:
|
||||
\[
|
||||
C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
|
||||
\]
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-1" class="outline-4">
|
||||
<h4 id="sec-1-1-1"><span class="section-number-4">1.1.1</span> Arguments</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
|
||||
<col class="left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="left"><code>context</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>transa</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array <code>A</code> is <code>N</code>: Normal, <code>T</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>transb</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array <code>B</code> is <code>N</code>: Normal, <code>T</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>m</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>n</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>A(lda,3)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>lda</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>B(ldb,3)</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>ldb</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>C(ldc,n)</code></td>
|
||||
<td class="left">output</td>
|
||||
<td class="left">Array containing the \(m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="left"><code>ldc</code></td>
|
||||
<td class="left">input</td>
|
||||
<td class="left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-2" class="outline-4">
|
||||
<h4 id="sec-1-1-2"><span class="section-number-4">1.1.2</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0
|
||||
</li>
|
||||
<li><code>m</code> > 0
|
||||
</li>
|
||||
<li><code>n</code> > 0
|
||||
</li>
|
||||
<li><code>lda</code> >= 3 if <code>transa</code> is <code>N</code>
|
||||
</li>
|
||||
<li><code>lda</code> >= m if <code>transa</code> is <code>T</code>
|
||||
</li>
|
||||
<li><code>ldb</code> >= 3 if <code>transb</code> is <code>N</code>
|
||||
</li>
|
||||
<li><code>ldb</code> >= n if <code>transb</code> is <code>T</code>
|
||||
</li>
|
||||
<li><code>ldc</code> >= m if <code>transa</code> is =
|
||||
</li>
|
||||
<li><code>A</code> is allocated with at least \(3 \times m \times 8\) bytes
|
||||
</li>
|
||||
<li><code>B</code> is allocated with at least \(3 \times n \times 8\) bytes
|
||||
</li>
|
||||
<li><code>C</code> is allocated with at least \(m \times n \times 8\) bytes
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-3" class="outline-4">
|
||||
<h4 id="sec-1-1-3"><span class="section-number-4">1.1.3</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
transposed.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-4" class="outline-4">
|
||||
<h4 id="sec-1-1-4"><span class="section-number-4">1.1.4</span> Header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">qmckl_exit_code qmckl_distance_sq(const qmckl_context context,
|
||||
const char transa, const char transb,
|
||||
const int64_t m, const int64_t n,
|
||||
const double *A, const int64_t lda,
|
||||
const double *B, const int64_t ldb,
|
||||
const double *C, const int64_t ldc);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-1-5" class="outline-4">
|
||||
<h4 id="sec-1-1-5"><span class="section-number-4">1.1.5</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-5">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-f90">integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
character , intent(in) :: transa, transb
|
||||
integer*8 , intent(in) :: m, n
|
||||
integer*8 , intent(in) :: lda
|
||||
real*8 , intent(in) :: A(lda,*)
|
||||
integer*8 , intent(in) :: ldb
|
||||
real*8 , intent(in) :: B(ldb,*)
|
||||
integer*8 , intent(in) :: ldc
|
||||
real*8 , intent(out) :: C(ldc,*)
|
||||
|
||||
integer*8 :: i,j
|
||||
real*8 :: x, y, z
|
||||
integer :: transab
|
||||
|
||||
info = 0
|
||||
|
||||
if (context == 0_8) then
|
||||
info = -1
|
||||
return
|
||||
endif
|
||||
|
||||
if (m <= 0_8) then
|
||||
info = -2
|
||||
return
|
||||
endif
|
||||
|
||||
if (n <= 0_8) then
|
||||
info = -3
|
||||
return
|
||||
endif
|
||||
|
||||
if (transa == 'N' .or. transa == 'n') then
|
||||
transab = 0
|
||||
else if (transa == 'T' .or. transa == 't') then
|
||||
transab = 1
|
||||
else
|
||||
transab = -100
|
||||
endif
|
||||
|
||||
if (transb == 'N' .or. transb == 'n') then
|
||||
continue
|
||||
else if (transa == 'T' .or. transa == 't') then
|
||||
transab = transab + 2
|
||||
else
|
||||
transab = -100
|
||||
endif
|
||||
|
||||
if (transab < 0) then
|
||||
info = -4
|
||||
return
|
||||
endif
|
||||
|
||||
if (iand(transab,1) == 0 .and. LDA < 3) then
|
||||
info = -5
|
||||
return
|
||||
endif
|
||||
|
||||
if (iand(transab,1) == 1 .and. LDA < m) then
|
||||
info = -6
|
||||
return
|
||||
endif
|
||||
|
||||
if (iand(transab,2) == 0 .and. LDA < 3) then
|
||||
info = -6
|
||||
return
|
||||
endif
|
||||
|
||||
if (iand(transab,2) == 2 .and. LDA < m) then
|
||||
info = -7
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
select case (transab)
|
||||
|
||||
case(0)
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = A(1,i) - B(1,j)
|
||||
y = A(2,i) - B(2,j)
|
||||
z = A(3,i) - B(3,j)
|
||||
C(i,j) = x*x + y*y + z*z
|
||||
end do
|
||||
end do
|
||||
|
||||
case(1)
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = A(i,1) - B(1,j)
|
||||
y = A(i,2) - B(2,j)
|
||||
z = A(i,3) - B(3,j)
|
||||
C(i,j) = x*x + y*y + z*z
|
||||
end do
|
||||
end do
|
||||
|
||||
case(2)
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = A(1,i) - B(j,1)
|
||||
y = A(2,i) - B(j,2)
|
||||
z = A(3,i) - B(j,3)
|
||||
C(i,j) = x*x + y*y + z*z
|
||||
end do
|
||||
end do
|
||||
|
||||
case(3)
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = A(i,1) - B(j,1)
|
||||
y = A(i,2) - B(j,2)
|
||||
z = A(i,3) - B(j,3)
|
||||
C(i,j) = x*x + y*y + z*z
|
||||
end do
|
||||
end do
|
||||
|
||||
end select
|
||||
|
||||
end function qmckl_distance_sq_f
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-04 Wed 23:47</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</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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</html>
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@ -1,252 +0,0 @@
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|
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<title>Memory management</title>
|
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|
||||
@licstart The following is the entire license notice for the
|
||||
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|
||||
|
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Copyright (C) 2012-2013 Free Software Foundation, Inc.
|
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|
||||
The JavaScript code in this tag is free software: you can
|
||||
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|
||||
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|
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Foundation, either version 3 of the License, or (at your option)
|
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any later version. The code is distributed WITHOUT ANY WARRANTY;
|
||||
without even the implied warranty of MERCHANTABILITY or FITNESS
|
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
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|
||||
As additional permission under GNU GPL version 3 section 7, you
|
||||
may distribute non-source (e.g., minimized or compacted) forms of
|
||||
that code without the copy of the GNU GPL normally required by
|
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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|
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|
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@licend The above is the entire license notice
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*/
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/*]]>*///-->
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||||
</script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<h1 class="title">Memory management</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#sec-1">1. <code>qmckl_malloc</code></a>
|
||||
<ul>
|
||||
<li><a href="#sec-1-1">1.1. Header</a></li>
|
||||
<li><a href="#sec-1-2">1.2. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#sec-2">2. <code>qmckl_free</code></a>
|
||||
<ul>
|
||||
<li><a href="#sec-2-1">2.1. Header</a></li>
|
||||
<li><a href="#sec-2-2">2.2. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<p>
|
||||
We override the allocation functions to enable the possibility of
|
||||
optimized libraries to fine-tune the memory allocation.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
3 files are produced:
|
||||
</p>
|
||||
<ul class="org-ul">
|
||||
<li>a header file : <code>qmckl_memory.h</code>
|
||||
</li>
|
||||
<li>a source file : <code>qmckl_memory.c</code>
|
||||
</li>
|
||||
<li>a test file : <code>test_qmckl_memory.c</code>
|
||||
</li>
|
||||
</ul>
|
||||
|
||||
<div id="outline-container-sec-1" class="outline-2">
|
||||
<h2 id="sec-1"><span class="section-number-2">1</span> <code>qmckl_malloc</code></h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Analogous of <code>malloc, but passing a context and a signed 64-bit integers as argument.</code>
|
||||
</p>
|
||||
</div>
|
||||
<div id="outline-container-sec-1-1" class="outline-3">
|
||||
<h3 id="sec-1-1"><span class="section-number-3">1.1</span> Header</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">void* qmckl_malloc(const qmckl_context ctx, const size_t size);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-1-2" class="outline-3">
|
||||
<h3 id="sec-1-2"><span class="section-number-3">1.2</span> Source</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
|
||||
if (ctx == (qmckl_context) 0) {
|
||||
/* Avoids unused parameter error */
|
||||
return malloc( (size_t) size );
|
||||
}
|
||||
return malloc( (size_t) size );
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2" class="outline-2">
|
||||
<h2 id="sec-2"><span class="section-number-2">2</span> <code>qmckl_free</code></h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div><div id="outline-container-sec-2-1" class="outline-3">
|
||||
<h3 id="sec-2-1"><span class="section-number-3">2.1</span> Header</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">void qmckl_free(void *ptr);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-sec-2-2" class="outline-3">
|
||||
<h3 id="sec-2-2"><span class="section-number-3">2.2</span> Source</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">void qmckl_free(void *ptr) {
|
||||
free(ptr);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-04 Wed 23:47</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
237
test_qmckl.html
237
test_qmckl.html
@ -1,237 +0,0 @@
|
||||
<?xml version="1.0" encoding="utf-8"?>
|
||||
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|
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
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<head>
|
||||
<title>QMCkl test</title>
|
||||
<!-- 2020-11-04 Wed 23:47 -->
|
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|
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<meta name="generator" content="Org-mode" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center; }
|
||||
.todo { font-family: monospace; color: red; }
|
||||
.done { color: green; }
|
||||
.tag { background-color: #eee; font-family: monospace;
|
||||
padding: 2px; font-size: 80%; font-weight: normal; }
|
||||
.timestamp { color: #bebebe; }
|
||||
.timestamp-kwd { color: #5f9ea0; }
|
||||
.right { margin-left: auto; margin-right: 0px; text-align: right; }
|
||||
.left { margin-left: 0px; margin-right: auto; text-align: left; }
|
||||
.center { margin-left: auto; margin-right: auto; text-align: center; }
|
||||
.underline { text-decoration: underline; }
|
||||
#postamble p, #preamble p { font-size: 90%; margin: .2em; }
|
||||
p.verse { margin-left: 3%; }
|
||||
pre {
|
||||
border: 1px solid #ccc;
|
||||
box-shadow: 3px 3px 3px #eee;
|
||||
padding: 8pt;
|
||||
font-family: monospace;
|
||||
overflow: auto;
|
||||
margin: 1.2em;
|
||||
}
|
||||
pre.src {
|
||||
position: relative;
|
||||
overflow: visible;
|
||||
padding-top: 1.2em;
|
||||
}
|
||||
pre.src:before {
|
||||
display: none;
|
||||
position: absolute;
|
||||
background-color: white;
|
||||
top: -10px;
|
||||
right: 10px;
|
||||
padding: 3px;
|
||||
border: 1px solid black;
|
||||
}
|
||||
pre.src:hover:before { display: inline;}
|
||||
pre.src-sh:before { content: 'sh'; }
|
||||
pre.src-bash:before { content: 'sh'; }
|
||||
pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
|
||||
pre.src-R:before { content: 'R'; }
|
||||
pre.src-perl:before { content: 'Perl'; }
|
||||
pre.src-java:before { content: 'Java'; }
|
||||
pre.src-sql:before { content: 'SQL'; }
|
||||
|
||||
table { border-collapse:collapse; }
|
||||
caption.t-above { caption-side: top; }
|
||||
caption.t-bottom { caption-side: bottom; }
|
||||
td, th { vertical-align:top; }
|
||||
th.right { text-align: center; }
|
||||
th.left { text-align: center; }
|
||||
th.center { text-align: center; }
|
||||
td.right { text-align: right; }
|
||||
td.left { text-align: left; }
|
||||
td.center { text-align: center; }
|
||||
dt { font-weight: bold; }
|
||||
.footpara:nth-child(2) { display: inline; }
|
||||
.footpara { display: block; }
|
||||
.footdef { margin-bottom: 1em; }
|
||||
.figure { padding: 1em; }
|
||||
.figure p { text-align: center; }
|
||||
.inlinetask {
|
||||
padding: 10px;
|
||||
border: 2px solid gray;
|
||||
margin: 10px;
|
||||
background: #ffffcc;
|
||||
}
|
||||
#org-div-home-and-up
|
||||
{ text-align: right; font-size: 70%; white-space: nowrap; }
|
||||
textarea { overflow-x: auto; }
|
||||
.linenr { font-size: smaller }
|
||||
.code-highlighted { background-color: #ffff00; }
|
||||
.org-info-js_info-navigation { border-style: none; }
|
||||
#org-info-js_console-label
|
||||
{ font-size: 10px; font-weight: bold; white-space: nowrap; }
|
||||
.org-info-js_search-highlight
|
||||
{ background-color: #ffff00; color: #000000; font-weight: bold; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
|
||||
<script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>
|
||||
<script type="text/javascript">
|
||||
/*
|
||||
@licstart The following is the entire license notice for the
|
||||
JavaScript code in this tag.
|
||||
|
||||
Copyright (C) 2012-2013 Free Software Foundation, Inc.
|
||||
|
||||
The JavaScript code in this tag is free software: you can
|
||||
redistribute it and/or modify it under the terms of the GNU
|
||||
General Public License (GNU GPL) as published by the Free Software
|
||||
Foundation, either version 3 of the License, or (at your option)
|
||||
any later version. The code is distributed WITHOUT ANY WARRANTY;
|
||||
without even the implied warranty of MERCHANTABILITY or FITNESS
|
||||
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
||||
|
||||
As additional permission under GNU GPL version 3 section 7, you
|
||||
may distribute non-source (e.g., minimized or compacted) forms of
|
||||
that code without the copy of the GNU GPL normally required by
|
||||
section 4, provided you include this license notice and a URL
|
||||
through which recipients can access the Corresponding Source.
|
||||
|
||||
|
||||
@licend The above is the entire license notice
|
||||
for the JavaScript code in this tag.
|
||||
*/
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
function CodeHighlightOn(elem, id)
|
||||
{
|
||||
var target = document.getElementById(id);
|
||||
if(null != target) {
|
||||
elem.cacheClassElem = elem.className;
|
||||
elem.cacheClassTarget = target.className;
|
||||
target.className = "code-highlighted";
|
||||
elem.className = "code-highlighted";
|
||||
}
|
||||
}
|
||||
function CodeHighlightOff(elem, id)
|
||||
{
|
||||
var target = document.getElementById(id);
|
||||
if(elem.cacheClassElem)
|
||||
elem.className = elem.cacheClassElem;
|
||||
if(elem.cacheClassTarget)
|
||||
target.className = elem.cacheClassTarget;
|
||||
}
|
||||
/*]]>*///-->
|
||||
</script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<h1 class="title">QMCkl test</h1>
|
||||
<p>
|
||||
This file is the main program of the unit tests. The tests rely on the
|
||||
$μ$unit framework, which is provided as a git submodule.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
First, we use a script to find the list of all the produced test files:
|
||||
We generate the function headers
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-sh">echo "#+NAME: headers"
|
||||
echo "#+BEGIN_SRC C :tangle no"
|
||||
for file in $files
|
||||
do
|
||||
routine=${file%.c}
|
||||
echo "MunitResult ${routine}();"
|
||||
done
|
||||
echo "#+END_SRC"
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C" id="headers">MunitResult test_qmckl_ao();
|
||||
MunitResult test_qmckl_context();
|
||||
MunitResult test_qmckl_distance();
|
||||
MunitResult test_qmckl_memory();
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
and the required function calls:
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-sh">echo "#+NAME: calls"
|
||||
echo "#+BEGIN_SRC C :tangle no"
|
||||
for file in $files
|
||||
do
|
||||
routine=${file%.c}
|
||||
echo " { (char*) \"${routine}\", ${routine}, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},"
|
||||
done
|
||||
echo "#+END_SRC"
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C" id="calls">{ (char*) "test_qmckl_ao", test_qmckl_ao, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
||||
<pre class="src src-C">#include "qmckl.h"
|
||||
#include "munit.h"
|
||||
MunitResult test_qmckl_ao();
|
||||
MunitResult test_qmckl_context();
|
||||
MunitResult test_qmckl_distance();
|
||||
MunitResult test_qmckl_memory();
|
||||
|
||||
int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
|
||||
static MunitTest test_suite_tests[] =
|
||||
{
|
||||
{ (char*) "test_qmckl_ao", test_qmckl_ao, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
|
||||
{ NULL, NULL, NULL, NULL, MUNIT_TEST_OPTION_NONE, NULL }
|
||||
};
|
||||
|
||||
static const MunitSuite test_suite =
|
||||
{
|
||||
(char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE
|
||||
};
|
||||
|
||||
return munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-04 Wed 23:47</p>
|
||||
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
</html>
|
||||
Loading…
Reference in New Issue
Block a user