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6
README.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QMCkl source code documentation</title> <title>QMCkl source code documentation</title>
@ -315,8 +315,8 @@ for the JavaScript code in this tag.
<li><a href="./qmckl_error.html">Error handling</a></li> <li><a href="./qmckl_error.html">Error handling</a></li>
<li><a href="./qmckl_context.html">Context</a></li> <li><a href="./qmckl_context.html">Context</a></li>
<li><a href="./qmckl_memory.html">Memory management</a></li> <li><a href="./qmckl_memory.html">Memory management</a></li>
<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
<li><a href="./qmckl_ao.html">Atomic Orbitals</a></li> <li><a href="./qmckl_ao.html">Atomic Orbitals</a></li>
<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
<li><a href="./test_qmckl.html">Testing</a></li> <li><a href="./test_qmckl.html">Testing</a></li>
</ul> </ul>
@ -348,7 +348,7 @@ and bug reports should be submitted at
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

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index.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QMCkl source code documentation</title> <title>QMCkl source code documentation</title>
@ -315,8 +315,8 @@ for the JavaScript code in this tag.
<li><a href="./qmckl_error.html">Error handling</a></li> <li><a href="./qmckl_error.html">Error handling</a></li>
<li><a href="./qmckl_context.html">Context</a></li> <li><a href="./qmckl_context.html">Context</a></li>
<li><a href="./qmckl_memory.html">Memory management</a></li> <li><a href="./qmckl_memory.html">Memory management</a></li>
<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
<li><a href="./qmckl_ao.html">Atomic Orbitals</a></li> <li><a href="./qmckl_ao.html">Atomic Orbitals</a></li>
<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
<li><a href="./test_qmckl.html">Testing</a></li> <li><a href="./test_qmckl.html">Testing</a></li>
</ul> </ul>
@ -348,7 +348,7 @@ and bug reports should be submitted at
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

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qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Introduction</title> <title>Introduction</title>
@ -333,30 +333,30 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgb70c621">1. Using QMCkl</a></li> <li><a href="#orgfad701e">1. Using QMCkl</a></li>
<li><a href="#org5805181">2. Developing in QMCkl</a> <li><a href="#org666b0a8">2. Developing in QMCkl</a>
<ul> <ul>
<li><a href="#org6703b2b">2.1. Literate programming</a></li> <li><a href="#orgc90ef5a">2.1. Literate programming</a></li>
<li><a href="#org99f235d">2.2. Source code editing</a></li> <li><a href="#orgcd82212">2.2. Source code editing</a></li>
<li><a href="#org0e38020">2.3. Choice of the programming language</a></li> <li><a href="#orga892df6">2.3. Choice of the programming language</a></li>
<li><a href="#org573c8ad">2.4. Coding rules</a></li> <li><a href="#org91f35ed">2.4. Coding rules</a></li>
<li><a href="#org05713f0">2.5. Design of the library</a></li> <li><a href="#org4363ef9">2.5. Design of the library</a></li>
<li><a href="#org15f5922">2.6. Naming conventions</a></li> <li><a href="#orgb99ff1c">2.6. Naming conventions</a></li>
<li><a href="#org2016963">2.7. Application programming interface</a></li> <li><a href="#org33dc21d">2.7. Application programming interface</a></li>
<li><a href="#orgc412529">2.8. Global state</a></li> <li><a href="#org99e6046">2.8. Global state</a></li>
<li><a href="#orgf43aa74">2.9. Low-level functions</a></li> <li><a href="#org8d8ca42">2.9. Headers</a></li>
<li><a href="#org9191e07">2.10. High-level functions</a></li> <li><a href="#org813fe30">2.10. Low-level functions</a></li>
<li><a href="#org28587b9">2.11. Numerical precision</a></li> <li><a href="#org0fbd9f2">2.11. High-level functions</a></li>
<li><a href="#orgc0ec3d1">2.12. Algorithms</a></li> <li><a href="#org649b7e0">2.12. Numerical precision</a></li>
<li><a href="#org9c9e3a2">2.13. Rules for the API</a></li> <li><a href="#org83f62db">2.13. Algorithms</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgb70c621" class="outline-2"> <div id="outline-container-orgfad701e" class="outline-2">
<h2 id="orgb70c621"><span class="section-number-2">1</span> Using QMCkl</h2> <h2 id="orgfad701e"><span class="section-number-2">1</span> Using QMCkl</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The <code>qmckl.h</code> header file has to be included in C codes when The <code>qmckl.h</code> header file has to be included in C codes when
@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
</div> </div>
</div> </div>
<div id="outline-container-org5805181" class="outline-2"> <div id="outline-container-org666b0a8" class="outline-2">
<h2 id="org5805181"><span class="section-number-2">2</span> Developing in QMCkl</h2> <h2 id="org666b0a8"><span class="section-number-2">2</span> Developing in QMCkl</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
</div> </div>
<div id="outline-container-org6703b2b" class="outline-3"> <div id="outline-container-orgc90ef5a" class="outline-3">
<h3 id="org6703b2b"><span class="section-number-3">2.1</span> Literate programming</h3> <h3 id="orgc90ef5a"><span class="section-number-3">2.1</span> Literate programming</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
<p> <p>
In a traditional source code, most of the lines of source files of a program In a traditional source code, most of the lines of source files of a program
@ -435,9 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
</div> </div>
</div> </div>
<div id="outline-container-orgcd82212" class="outline-3">
<div id="outline-container-org99f235d" class="outline-3"> <h3 id="orgcd82212"><span class="section-number-3">2.2</span> Source code editing</h3>
<h3 id="org99f235d"><span class="section-number-3">2.2</span> Source code editing</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
<p> <p>
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>. 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>.
@ -468,9 +467,8 @@ org-mode.
</div> </div>
</div> </div>
<div id="outline-container-orga892df6" class="outline-3">
<div id="outline-container-org0e38020" class="outline-3"> <h3 id="orga892df6"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
<h3 id="org0e38020"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
<div class="outline-text-3" id="text-2-3"> <div class="outline-text-3" id="text-2-3">
<p> <p>
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
@ -508,7 +506,7 @@ The Fortran source files should provide a C interface using the
<code>iso_c_binding</code> module. The name of the Fortran source files should end with <code>iso_c_binding</code> module. The name of the Fortran source files should end with
<code>_f.f90</code> to be properly handled by the <code>Makefile</code>. The names of the functions <code>_f.f90</code> to be properly handled by the <code>Makefile</code>. The names of the functions
defined in Fortran should be the same as those exposed in the API suffixed by defined in Fortran should be the same as those exposed in the API suffixed by
<code>_f</code>. Fortran interfaces should also be written in the <code>qmckl_f.f90</code> file. <code>_f</code>.
</p> </p>
<p> <p>
@ -518,25 +516,27 @@ For more guidelines on using Fortran to generate a C interface, see
</div> </div>
</div> </div>
<div id="outline-container-org573c8ad" class="outline-3"> <div id="outline-container-org91f35ed" class="outline-3">
<h3 id="org573c8ad"><span class="section-number-3">2.4</span> Coding rules</h3> <h3 id="org91f35ed"><span class="section-number-3">2.4</span> Coding rules</h3>
<div class="outline-text-3" id="text-2-4"> <div class="outline-text-3" id="text-2-4">
<p> <p>
The authors should follow the recommendations of the The authors should follow the recommendations of the C99
<a href="https://wiki.sei.cmu.edu/confluence/display/c/SEI+CERT+C+Coding+Standard">SEI+CERT+C+Coding+Standard</a>. <a href="https://wiki.sei.cmu.edu/confluence/display/c/SEI+CERT+C+Coding+Standard">SEI+CERT C Coding Standard</a>.
</p> </p>
<ul class="org-ul"> <p>
<li>Store a new value in pointers immediately after the memory is Compliance can be checked with <code>cppcheck</code> as:
freed</li> </p>
<li>Free dynamically allocated memory when no longer needed</li>
</ul> <div class="org-src-container">
<pre class="src src-bash">cppcheck --addon=cert --enable=all *.c &amp;&gt; cppcheck.out
</pre>
</div>
</div> </div>
</div> </div>
<div id="outline-container-org4363ef9" class="outline-3">
<div id="outline-container-org05713f0" class="outline-3"> <h3 id="org4363ef9"><span class="section-number-3">2.5</span> Design of the library</h3>
<h3 id="org05713f0"><span class="section-number-3">2.5</span> Design of the library</h3>
<div class="outline-text-3" id="text-2-5"> <div class="outline-text-3" id="text-2-5">
<p> <p>
The proposed API should allow the library to: deal with memory transfers The proposed API should allow the library to: deal with memory transfers
@ -547,8 +547,8 @@ functions (see below).
</div> </div>
</div> </div>
<div id="outline-container-org15f5922" class="outline-3"> <div id="outline-container-orgb99ff1c" class="outline-3">
<h3 id="org15f5922"><span class="section-number-3">2.6</span> Naming conventions</h3> <h3 id="orgb99ff1c"><span class="section-number-3">2.6</span> Naming conventions</h3>
<div class="outline-text-3" id="text-2-6"> <div class="outline-text-3" id="text-2-6">
<p> <p>
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
@ -573,8 +573,8 @@ form is allowed.
</div> </div>
</div> </div>
<div id="outline-container-org2016963" class="outline-3"> <div id="outline-container-org33dc21d" class="outline-3">
<h3 id="org2016963"><span class="section-number-3">2.7</span> Application programming interface</h3> <h3 id="org33dc21d"><span class="section-number-3">2.7</span> Application programming interface</h3>
<div class="outline-text-3" id="text-2-7"> <div class="outline-text-3" id="text-2-7">
<p> <p>
In the C language, the number of bits used by the integer types can change In the C language, the number of bits used by the integer types can change
@ -595,8 +595,7 @@ than C, we restrict the data types in the interfaces to the following:
and terminated by a <code>'\0'</code> character (C convention).</li> and terminated by a <code>'\0'</code> character (C convention).</li>
<li>Complex numbers can be represented by an array of 2 floats.</li> <li>Complex numbers can be represented by an array of 2 floats.</li>
<li>Boolean variables are stored as integers, <code>1</code> for <code>true</code> and <code>0</code> for <code>false</code></li> <li>Boolean variables are stored as integers, <code>1</code> for <code>true</code> and <code>0</code> for <code>false</code></li>
<li>Floating point variables should be by default</li> <li>Floating point variables should be by default <code>double</code> unless explicitly mentioned</li>
<li><code>double</code> unless explicitly mentioned</li>
<li>integers used for counting should always be <code>int64_t</code></li> <li>integers used for counting should always be <code>int64_t</code></li>
</ul> </ul>
@ -607,15 +606,15 @@ bindings in other languages in other repositories.
</div> </div>
</div> </div>
<div id="outline-container-orgc412529" class="outline-3"> <div id="outline-container-org99e6046" class="outline-3">
<h3 id="orgc412529"><span class="section-number-3">2.8</span> Global state</h3> <h3 id="org99e6046"><span class="section-number-3">2.8</span> Global state</h3>
<div class="outline-text-3" id="text-2-8"> <div class="outline-text-3" id="text-2-8">
<p> <p>
Global variables should be avoided in the library, because it is Global variables should be avoided in the library, because it is
possible that one single program needs to use multiple instances possible that one single program needs to use multiple instances
of the library. To solve this problem we propose to use a pointer 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 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="orgab1c430">=context=</a> contains the global <code>qmckl_context_create</code> function. The <a id="org8da452a">=context=</a> contains the global
state of the library, and is used as the first argument of many state of the library, and is used as the first argument of many
QMCkl functions. QMCkl functions.
</p> </p>
@ -624,36 +623,119 @@ QMCkl functions.
The internal structure of the context is not specified, to give a The internal structure of the context is not specified, to give a
maximum of freedom to the different implementations. Modifying maximum of freedom to the different implementations. Modifying
the state is done by setters and getters, prefixed by the state is done by setters and getters, prefixed by
<code>qmckl_context_set_</code> an <code>qmckl_context_get_</code>. When a context <code>qmckl_set_</code> an <code>qmckl_get_</code>.
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> </p>
</div> </div>
</div> </div>
<div id="outline-container-orgf43aa74" class="outline-3"> <div id="outline-container-org8d8ca42" class="outline-3">
<h3 id="orgf43aa74"><span class="section-number-3">2.9</span> Low-level functions</h3> <h3 id="org8d8ca42"><span class="section-number-3">2.9</span> Headers</h3>
<div class="outline-text-3" id="text-2-9"> <div class="outline-text-3" id="text-2-9">
<p> <p>
A single <code>qmckl.h</code> header to be distributed by the library
is built by concatenating some of the produced header files.
To facilitate building the <code>qmckl.h</code> file, we separate types from
function declarations in headers. Types should be defined in header
files suffixed by <code>_type.h</code>, and functions in files suffixed by
<code>_func.h</code>.
As these files will be concatenated in a single file, they should
not be guarded by <code>#ifndef *_H</code>, and they should not include other
produced headers.
</p>
<p>
Some particular types that are not exported need to be known by the
context, and there are some functions to update instances of these
types contained inside the context. For example, a
<code>qmckl_numprec_struct</code> is present in the context, and the function
<code>qmckl_set_numprec_range</code> takes a context as a parameter, and set a
value in the <code>qmckl_numprec_struct</code> contained in the context.
Because of these intricate dependencies, a private header is
created, containing the <code>qmckl_numprec_struct</code>. This header is
included in the private header which defines the type of the
context. Headers for private types are suffixed by <code>_private_type.h</code>
and headers for private functions, <code>_private_func.h</code>.
Fortran interfaces should also be written in the <code>*_f_func.f90</code> file,
and the types definitions should be written in the <code>*_f_type.f90</code> file.
</p>
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">File</th>
<th scope="col" class="org-left">Scope</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>*_type.h</code></td>
<td class="org-left">Public</td>
<td class="org-left">Type definitions</td>
</tr>
<tr>
<td class="org-left"><code>*_func.h</code></td>
<td class="org-left">Public</td>
<td class="org-left">Function definitions</td>
</tr>
<tr>
<td class="org-left"><code>*_private_type.h</code></td>
<td class="org-left">Private</td>
<td class="org-left">Type definitions</td>
</tr>
<tr>
<td class="org-left"><code>*_private_func.h</code></td>
<td class="org-left">Private</td>
<td class="org-left">Function definitions</td>
</tr>
<tr>
<td class="org-left"><code>*fh_type.f90</code></td>
<td class="org-left">Public</td>
<td class="org-left">Fortran type definitions</td>
</tr>
<tr>
<td class="org-left"><code>*fh_func.f90</code></td>
<td class="org-left">Public</td>
<td class="org-left">Fortran function definitions</td>
</tr>
</tbody>
</table>
</div>
</div>
<div id="outline-container-org813fe30" class="outline-3">
<h3 id="org813fe30"><span class="section-number-3">2.10</span> Low-level functions</h3>
<div class="outline-text-3" id="text-2-10">
<p>
Low-level functions are very simple functions which are leaves of Low-level functions are very simple functions which are leaves of
the function call tree (they don't call any other QMCkl function). the function call tree (they don't call any other QMCkl function).
</p> </p>
<p> <p>
These functions are <i>pure</i>, and unaware of the QMCkl These functions are <i>pure</i>, and unaware of the QMCkl
<a href="#orgab1c430"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and <a href="#org8da452a"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
if they need temporary memory it should be provided in input. if they need temporary memory it should be provided in input.
</p> </p>
</div> </div>
</div> </div>
<div id="outline-container-org9191e07" class="outline-3"> <div id="outline-container-org0fbd9f2" class="outline-3">
<h3 id="org9191e07"><span class="section-number-3">2.10</span> High-level functions</h3> <h3 id="org0fbd9f2"><span class="section-number-3">2.11</span> High-level functions</h3>
<div class="outline-text-3" id="text-2-10"> <div class="outline-text-3" id="text-2-11">
<p> <p>
High-level functions are at the top of the function call tree. High-level functions are at the top of the function call tree.
They are able to choose which lower-level function to call They are able to choose which lower-level function to call
@ -665,28 +747,28 @@ temporary storage, to simplify the use of accelerators.
<p> <p>
The high-level functions should be pure, unless the introduction The high-level functions should be pure, unless the introduction
of non-purity is justified. All the side effects should be made in of non-purity is justified. All the side effects should be made in
the <a href="#orgab1c430"><code>context</code></a> variable. the <a href="#org8da452a"><code>context</code></a> variable.
</p> </p>
</div> </div>
</div> </div>
<div id="outline-container-org28587b9" class="outline-3"> <div id="outline-container-org649b7e0" class="outline-3">
<h3 id="org28587b9"><span class="section-number-3">2.11</span> Numerical precision</h3> <h3 id="org649b7e0"><span class="section-number-3">2.12</span> Numerical precision</h3>
<div class="outline-text-3" id="text-2-11"> <div class="outline-text-3" id="text-2-12">
<p> <p>
The number of bits of precision required for a function should be The number of bits of precision required for a function should be
given as an input of low-level computational functions. This input given as an input of low-level computational functions. This input
will be used to define the values of the different thresholds that will be used to define the values of the different thresholds that
might be used to avoid computing unnecessary noise. High-level might be used to avoid computing unnecessary noise. High-level
functions will use the precision specified in the <a href="#orgab1c430"><code>context</code></a> functions will use the precision specified in the <a href="#org8da452a"><code>context</code></a>
variable. variable.
</p> </p>
</div> </div>
</div> </div>
<div id="outline-container-orgc0ec3d1" class="outline-3"> <div id="outline-container-org83f62db" class="outline-3">
<h3 id="orgc0ec3d1"><span class="section-number-3">2.12</span> Algorithms</h3> <h3 id="org83f62db"><span class="section-number-3">2.13</span> Algorithms</h3>
<div class="outline-text-3" id="text-2-12"> <div class="outline-text-3" id="text-2-13">
<p> <p>
Reducing the scaling of an algorithm usually implies also reducing Reducing the scaling of an algorithm usually implies also reducing
its arithmetic complexity (number of flops per byte). Therefore, its arithmetic complexity (number of flops per byte). Therefore,
@ -697,23 +779,11 @@ implemented adapted to different problem sizes.
</p> </p>
</div> </div>
</div> </div>
<div id="outline-container-org9c9e3a2" class="outline-3">
<h3 id="org9c9e3a2"><span class="section-number-3">2.13</span> Rules for the API</h3>
<div class="outline-text-3" id="text-2-13">
<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> </div>
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

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@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Inter-particle distances</title> <title>Inter-particle distances</title>
@ -333,14 +333,14 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org65df30a">1. Squared distance</a> <li><a href="#org6d00580">1. Squared distance</a>
<ul> <ul>
<li><a href="#orgbd56de8">1.1. <code>qmckl_distance_sq</code></a> <li><a href="#orgf62fddd">1.1. <code>qmckl_distance_sq</code></a>
<ul> <ul>
<li><a href="#org1f5c068">1.1.1. Requirements</a></li> <li><a href="#org9acdf00">1.1.1. Requirements</a></li>
<li><a href="#orga04895c">1.1.2. C header</a></li> <li><a href="#orgd54da10">1.1.2. C header</a></li>
<li><a href="#orgff832ca">1.1.3. Source</a></li> <li><a href="#org2fdb853">1.1.3. Source</a></li>
<li><a href="#org626a84c">1.1.4. Performance</a></li> <li><a href="#orgea3b568">1.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -348,16 +348,13 @@ for the JavaScript code in this tag.
</ul> </ul>
</div> </div>
</div> </div>
<p>
Functions for the computation of distances between particles.
</p>
<div id="outline-container-org65df30a" class="outline-2"> <div id="outline-container-org6d00580" class="outline-2">
<h2 id="org65df30a"><span class="section-number-2">1</span> Squared distance</h2> <h2 id="org6d00580"><span class="section-number-2">1</span> Squared distance</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
</div> </div>
<div id="outline-container-orgbd56de8" class="outline-3"> <div id="outline-container-orgf62fddd" class="outline-3">
<h3 id="orgbd56de8"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3> <h3 id="orgf62fddd"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<p> <p>
<code>qmckl_distance_sq</code> computes the matrix of the squared distances <code>qmckl_distance_sq</code> computes the matrix of the squared distances
@ -370,7 +367,7 @@ between all pairs of points in two sets, one point within each set:
\] \]
</p> </p>
<table id="org39fb159" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org8266f3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -420,7 +417,7 @@ between all pairs of points in two sets, one point within each set:
<tr> <tr>
<td class="org-left">double</td> <td class="org-left">double</td>
<td class="org-left">A[3][lda]</td> <td class="org-left">A[][lda]</td>
<td class="org-left">in</td> <td class="org-left">in</td>
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td> <td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
</tr> </tr>
@ -434,7 +431,7 @@ between all pairs of points in two sets, one point within each set:
<tr> <tr>
<td class="org-left">double</td> <td class="org-left">double</td>
<td class="org-left">B[3][ldb]</td> <td class="org-left">B[][ldb]</td>
<td class="org-left">in</td> <td class="org-left">in</td>
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td> <td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
</tr> </tr>
@ -463,8 +460,8 @@ between all pairs of points in two sets, one point within each set:
</table> </table>
</div> </div>
<div id="outline-container-org1f5c068" class="outline-4"> <div id="outline-container-org9acdf00" class="outline-4">
<h4 id="org1f5c068"><span class="section-number-4">1.1.1</span> Requirements</h4> <h4 id="org9acdf00"><span class="section-number-4">1.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-1-1-1"> <div class="outline-text-4" id="text-1-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -482,8 +479,8 @@ between all pairs of points in two sets, one point within each set:
</div> </div>
</div> </div>
<div id="outline-container-orga04895c" class="outline-4"> <div id="outline-container-orgd54da10" class="outline-4">
<h4 id="orga04895c"><span class="section-number-4">1.1.2</span> C header</h4> <h4 id="orgd54da10"><span class="section-number-4">1.1.2</span> C header</h4>
<div class="outline-text-4" id="text-1-1-2"> <div class="outline-text-4" id="text-1-1-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> (
@ -496,21 +493,21 @@ between all pairs of points in two sets, one point within each set:
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">B</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">B</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">C</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">C</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldc</span> ); <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldc</span> );
</pre> </pre>
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-orgff832ca" class="outline-4"> <div id="outline-container-org2fdb853" class="outline-4">
<h4 id="orgff832ca"><span class="section-number-4">1.1.3</span> Source</h4> <h4 id="org2fdb853"><span class="section-number-4">1.1.3</span> Source</h4>
<div class="outline-text-4" id="text-1-1-3"> <div class="outline-text-4" id="text-1-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_distance_sq_f</span><span style="color: #000000; background-color: #ffffff;">(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)</span> <pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_distance_sq_f</span><span style="color: #000000; background-color: #ffffff;">(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)</span>
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span> <span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span> <span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span> <span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span> <span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span> <span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span> <span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
@ -637,8 +634,8 @@ between all pairs of points in two sets, one point within each set:
</div> </div>
</div> </div>
<div id="outline-container-org626a84c" class="outline-4"> <div id="outline-container-orgea3b568" class="outline-4">
<h4 id="org626a84c"><span class="section-number-4">1.1.4</span> Performance</h4> <h4 id="orgea3b568"><span class="section-number-4">1.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-1-1-4"> <div class="outline-text-4" id="text-1-1-4">
<p> <p>
This function might be more efficient when <code>A</code> and <code>B</code> are This function might be more efficient when <code>A</code> and <code>B</code> are
@ -651,7 +648,7 @@ transposed.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

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@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Error handling</title> <title>Error handling</title>
@ -311,14 +311,18 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgd7973f6"></a></li> <li><a href="#org6298949"></a></li>
<li><a href="#org7d7c090">1. Decoding errors</a></li>
<li><a href="#orged55d75">2. Data structure in context</a></li>
<li><a href="#org213eefa">3. Updating errors in the context</a></li>
<li><a href="#orgf2919cf">4. Failing</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgd7973f6" class="outline-2"> <div id="outline-container-org6298949" class="outline-2">
<h2 id="orgd7973f6"></h2> <h2 id="org6298949"></h2>
<div class="outline-text-2" id="text-orgd7973f6"> <div class="outline-text-2" id="text-org6298949">
<p> <p>
The library should never make the calling programs abort, nor The library should never make the calling programs abort, nor
perform any input/output operations. This decision has to be taken perform any input/output operations. This decision has to be taken
@ -329,10 +333,11 @@ by the developer of the code calling the library.
All the functions return with an exit code, defined as All the functions return with an exit code, defined as
</p> </p>
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c" id="org6cac882"><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="orgbc1078d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
</pre> </pre>
</div> </div>
<p> <p>
The exit code returns the completion status of the function to the The exit code returns the completion status of the function to the
calling program. When a function call completed successfully, calling program. When a function call completed successfully,
@ -345,7 +350,7 @@ error code is returned to the program.
Here is the complete list of exit codes. Here is the complete list of exit codes.
</p> </p>
<table id="orgd252c8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgc6473bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -468,10 +473,20 @@ Here is the complete list of exit codes.
</table> </table>
<p> <p>
The <code>qmckl_strerror</code> converts an exit code into a string. The The <code>qmckl_string_of_error</code> converts an exit code into a string. The
string is assumed to be large enough to contain the error message string is assumed to be large enough to contain the error message
(typically 128 characters). (typically 128 characters).
</p> </p>
</div>
</div>
<div id="outline-container-org7d7c090" class="outline-2">
<h2 id="org7d7c090"><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
error code into a string.
</p>
<pre class="example"> <pre class="example">
128 128
@ -550,7 +565,8 @@ The text strings are extracted from the previous table.
<pre class="src src-f90"><span style="color: #a020f0;">interface</span> <pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span> (error, string) <span style="color: #a020f0;">bind</span>(C, name=<span style="color: #8b2252;">'qmckl_string_of_error_f'</span>) <span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span> (error, string) <span style="color: #a020f0;">bind</span>(C, name=<span style="color: #8b2252;">'qmckl_string_of_error_f'</span>)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span> <span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> error</span> <span style="color: #a020f0;">import</span>
<span style="color: #228b22;">integer</span> (qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> error</span>
<span style="color: #228b22;">character</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> string(128)</span> <span style="color: #228b22;">character</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> string(128)</span>
<span style="color: #a020f0;">end subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span> <span style="color: #a020f0;">end subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span>
<span style="color: #a020f0;">end interface</span> <span style="color: #a020f0;">end interface</span>
@ -558,10 +574,143 @@ The text strings are extracted from the previous table.
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-orged55d75" class="outline-2">
<h2 id="orged55d75"><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 with a maximum fixed size to avoid
dynamic memory allocation.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_FUN_LEN</span> 256
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_MSG_LEN</span> 1024
<span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_error_struct</span> {
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>;
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">function</span>[QMCKL_MAX_FUN_LEN];
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">message</span> [QMCKL_MAX_MSG_LEN];
} <span style="color: #228b22;">qmckl_error_struct</span>;
</pre>
</div>
</div>
</div>
<div id="outline-container-org213eefa" class="outline-2">
<h2 id="org213eefa"><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>.
When the error is set in the context, it is mandatory to specify
from which function the error is triggered, and a message
explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_set_error</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">function_name</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">message</span>)
{
/* <span style="color: #b22222;">Passing a function name and a message is mandatory. </span>*/
assert (function_name != <span style="color: #008b8b;">NULL</span>);
assert (message != <span style="color: #008b8b;">NULL</span>);
/* <span style="color: #b22222;">Exit codes are assumed valid. </span>*/
assert (exit_code &gt;= 0);
assert (exit_code != QMCKL_SUCCESS);
assert (exit_code &lt; QMCKL_INVALID_EXIT_CODE);
/* <span style="color: #b22222;">The context is assumed to exist. </span>*/
assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
qmckl_lock(context);
{
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Impossible because the context is valid. </span>*/
ctx-&gt;error.exit_code = exit_code;
strncpy(ctx-&gt;error.function, function_name, QMCKL_MAX_FUN_LEN);
strncpy(ctx-&gt;error.message, message, QMCKL_MAX_MSG_LEN);
}
qmckl_unlock(context);
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-orgf2919cf" class="outline-2">
<h2 id="orgf2919cf"><span class="section-number-2">4</span> Failing</h2>
<div class="outline-text-2" id="text-4">
<p>
To make a function fail, the <code>qmckl_failwith</code> function should be
called, such that information about the failure is stored in
the context. The desired exit code is given as an argument, as
well as the name of the function and an error message. If the
message is <code>NULL</code>, then the default message obtained by
<code>qmckl_string_of_error</code> is used. The return code of the function is
the desired return code.
Upon failure, a <code>QMCKL_NULL_CONTEXT</code> is returned.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_failwith</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">function</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">message</span>) {
assert (exit_code &gt; 0);
assert (exit_code &lt; QMCKL_INVALID_EXIT_CODE);
assert (function != <span style="color: #008b8b;">NULL</span>);
assert (strlen(function) &lt; QMCKL_MAX_FUN_LEN);
<span style="color: #a020f0;">if</span> (message != <span style="color: #008b8b;">NULL</span>) {
assert (strlen(message) &lt; QMCKL_MAX_MSG_LEN);
}
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
<span style="color: #a020f0;">if</span> (message == <span style="color: #008b8b;">NULL</span>) {
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> =
qmckl_set_error(context, exit_code, function, qmckl_string_of_error(exit_code));
assert (rc == QMCKL_SUCCESS);
} <span style="color: #a020f0;">else</span> {
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> =
qmckl_set_error(context, exit_code, function, message);
assert (rc == QMCKL_SUCCESS);
}
<span style="color: #a020f0;">return</span> exit_code;
}
</pre>
</div>
<p>
For example, this function can be used as
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">if</span> (x &lt; 0) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2,
<span style="color: #8b2252;">"qmckl_function"</span>,
<span style="color: #8b2252;">"Expected x &gt;= 0"</span>);
}
</pre>
</div>
</div>
</div>
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

209
qmckl_memory.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Memory management</title> <title>Memory management</title>
@ -311,19 +311,69 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orga97b5ff"></a></li> <li><a href="#orgbe3847d">1. Memory data structure for the context</a></li>
<li><a href="#org72f037a">2. Passing info to allocation routines</a></li>
<li><a href="#org7b74e31">3. Allocation/deallocation functions</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgbe3847d" class="outline-2">
<h2 id="orgbe3847d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
<div class="outline-text-2" id="text-1">
<p> <p>
We override the allocation functions to enable the possibility of Every time a new block of memory is allocated, the information
optimized libraries to fine-tune the memory allocation. relative to the allocation is stored in a new <code>qmckl_memory_info_struct</code>.
A <code>qmckl_memory_info_struct</code> contains the pointer to the memory block,
its size in bytes, and extra implementation-specific information such as
alignment, pinning, if the memory should be allocated on CPU or GPU
<i>etc</i>.
</p> </p>
<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_memory_info_struct</span> {
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span>;
<span style="color: #228b22;">void</span>* <span style="color: #a0522d;">pointer</span>;
} <span style="color: #228b22;">qmckl_memory_info_struct</span>;
<div id="outline-container-orga97b5ff" class="outline-2"> <span style="color: #a020f0;">static</span> <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">qmckl_memory_info_struct_zero</span> =
<h2 id="orga97b5ff"></h2> {
<div class="outline-text-2" id="text-orga97b5ff"> .size = (<span style="color: #228b22;">size_t</span>) 0,
.pointer = <span style="color: #008b8b;">NULL</span>
};
</pre>
</div>
<p>
The <code>memory</code> element of the context is a data structure which
contains an array of <code>qmckl_memory_info_struct</code>, the size of the
array, and the number of allocated blocks.
</p>
<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_memory_struct</span> {
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">n_allocated</span>;
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">array_size</span>;
<span style="color: #228b22;">qmckl_memory_info_struct</span>* <span style="color: #a0522d;">element</span>;
} <span style="color: #228b22;">qmckl_memory_struct</span>;
</pre>
</div>
</div>
</div>
<div id="outline-container-org72f037a" class="outline-2">
<h2 id="org72f037a"><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
passing an instance of a <code>qmckl_memory_info_struct</code>.
</p>
</div>
</div>
<div id="outline-container-org7b74e31" class="outline-2">
<h2 id="org7b74e31"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
<div class="outline-text-2" id="text-3">
<p> <p>
Memory allocation inside the library should be done with Memory allocation inside the library should be done with
<code>qmckl_malloc</code>. It lets the library choose how the memory will be <code>qmckl_malloc</code>. It lets the library choose how the memory will be
@ -337,51 +387,87 @@ If the allocation failed, the <code>NULL</code> pointer is returned.
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">void</span>* <span style="color: #0000ff;">qmckl_malloc</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <pre class="src src-c"><span style="color: #228b22;">void</span>* <span style="color: #0000ff;">qmckl_malloc</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span>); <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">info</span>);
</pre> </pre>
</div> </div>
<p>
In this implementation, we use <code>calloc</code> because it initializes the
memory block to zero, so structs will have <code>NULL</code>-initialized pointers.
</p>
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">void</span>* <span style="color: #0000ff;">qmckl_malloc</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span>) { <pre class="src src-c"><span style="color: #228b22;">void</span>* <span style="color: #0000ff;">qmckl_malloc</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">info</span>) {
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = calloc(size, (<span style="color: #228b22;">size_t</span>) 1); assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) != QMCKL_NULL_CONTEXT) { <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
rc = qmckl_context_append_memory(context, pointer, size); /* <span style="color: #b22222;">Allocate memory and zero it </span>*/
assert (rc == QMCKL_SUCCESS); <span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> = malloc(info.size);
<span style="color: #a020f0;">if</span> (pointer == <span style="color: #008b8b;">NULL</span>) {
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
} }
memset(pointer, 0, info.size);
qmckl_lock(context);
{
/* <span style="color: #b22222;">If qmckl_memory_struct is full, reallocate a larger one </span>*/
<span style="color: #a020f0;">if</span> (ctx-&gt;memory.n_allocated == ctx-&gt;memory.array_size) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">old_size</span> = ctx-&gt;memory.array_size;
<span style="color: #228b22;">qmckl_memory_info_struct</span> * <span style="color: #a0522d;">new_array</span> = reallocarray(ctx-&gt;memory.element,
2L * old_size,
<span style="color: #a020f0;">sizeof</span>(qmckl_memory_info_struct));
<span style="color: #a020f0;">if</span> (new_array == <span style="color: #008b8b;">NULL</span>) {
qmckl_unlock(context);
free(pointer);
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
}
memset( &amp;(new_array[old_size]), 0, <span style="color: #228b22;">old_size</span> * <span style="color: #a020f0;">sizeof</span>(qmckl_memory_info_struct) );
ctx-&gt;memory.element = new_array;
ctx-&gt;memory.array_size = 2L * old_size;
}
/* <span style="color: #b22222;">Find first NULL entry </span>*/
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">pos</span> = (<span style="color: #228b22;">size_t</span>) 0;
<span style="color: #a020f0;">while</span> ( pos &lt; ctx-&gt;memory.array_size &amp;&amp; ctx-&gt;memory.element[pos].size &gt; (<span style="color: #228b22;">size_t</span>) 0) {
pos += (<span style="color: #228b22;">size_t</span>) 1;
}
assert (ctx-&gt;memory.element[pos].size == (<span style="color: #228b22;">size_t</span>) 0);
/* <span style="color: #b22222;">Copy info at the new location </span>*/
ctx-&gt;memory.element[pos].size = info.size;
ctx-&gt;memory.element[pos].pointer = pointer;
ctx-&gt;memory.n_allocated += (<span style="color: #228b22;">size_t</span>) 1;
}
qmckl_unlock(context);
<span style="color: #a020f0;">return</span> pointer; <span style="color: #a020f0;">return</span> pointer;
} }
</pre> </pre>
</div> </div>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">type (c_ptr) </span><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_malloc</span> <span style="color: #000000; background-color: #ffffff;">(context, size) bind(C)</span>
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_malloc</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> = qmckl_context_create(); <pre class="src src-c">/* <span style="color: #b22222;">Create a context </span>*/
<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> = qmckl_context_create();
<span style="color: #228b22;">int</span> *<span style="color: #a0522d;">a</span> = (<span style="color: #228b22;">int</span>*) <span style="color: #0000ff;">qmckl_malloc</span>(context, 3*<span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int</span>)); <span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">info</span> = qmckl_memory_info_struct_zero;
info.size = (<span style="color: #228b22;">size_t</span>) 3;
/* <span style="color: #b22222;">Allocate an array of ints </span>*/
<span style="color: #228b22;">int</span> *<span style="color: #a0522d;">a</span> = (<span style="color: #228b22;">int</span>*) <span style="color: #0000ff;">qmckl_malloc</span>(context, info);
/* <span style="color: #b22222;">Check that array of ints is OK </span>*/
<span style="color: #0000ff;">munit_assert</span>(a != <span style="color: #008b8b;">NULL</span>); <span style="color: #0000ff;">munit_assert</span>(a != <span style="color: #008b8b;">NULL</span>);
<span style="color: #228b22;">a</span>[0] = 1; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">a</span>[0], ==, 1); <span style="color: #228b22;">a</span>[0] = 1; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">a</span>[0], ==, 1);
<span style="color: #228b22;">a</span>[1] = 2; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">a</span>[1], ==, 2); <span style="color: #228b22;">a</span>[1] = 2; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">a</span>[1], ==, 2);
<span style="color: #228b22;">a</span>[2] = 3; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">a</span>[2], ==, 3); <span style="color: #228b22;">a</span>[2] = 3; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">a</span>[2], ==, 3);
/* <span style="color: #b22222;">Allocate another array of ints </span>*/
<span style="color: #228b22;">int</span> *<span style="color: #a0522d;">b</span> = (<span style="color: #228b22;">int</span>*) <span style="color: #0000ff;">qmckl_malloc</span>(context, info);
/* <span style="color: #b22222;">Check that array of ints is OK </span>*/
<span style="color: #0000ff;">munit_assert</span>(b != <span style="color: #008b8b;">NULL</span>);
<span style="color: #228b22;">b</span>[0] = 1; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">b</span>[0], ==, 1);
<span style="color: #228b22;">b</span>[1] = 2; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">b</span>[1], ==, 2);
<span style="color: #228b22;">b</span>[2] = 3; <span style="color: #0000ff;">munit_assert_int</span>(<span style="color: #228b22;">b</span>[2], ==, 3);
</pre> </pre>
</div> </div>
@ -393,38 +479,53 @@ allocation and needs to be updated.
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #228b22;">void</span> *<span style="color: #a0522d;">ptr</span>); <span style="color: #228b22;">void</span> * <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ptr</span>);
</pre> </pre>
</div> </div>
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span> <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">void</span> * <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ptr</span>) {
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_free</span> (context, ptr) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">type (c_ptr)</span>, <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> :: <span style="color: #a0522d;">ptr</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_free</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
<div class="org-src-container"> <span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">void</span> *<span style="color: #a0522d;">ptr</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) != QMCKL_NULL_CONTEXT) {
<span style="color: #a020f0;">if</span> (ptr == <span style="color: #008b8b;">NULL</span>) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context, <span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2, QMCKL_INVALID_CONTEXT,
<span style="color: #8b2252;">"qmckl_free"</span>, <span style="color: #8b2252;">"qmckl_free"</span>,
<span style="color: #8b2252;">"NULL pointer"</span>); <span style="color: #008b8b;">NULL</span>);
}
<span style="color: #a020f0;">if</span> (ptr == <span style="color: #008b8b;">NULL</span>) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2,
<span style="color: #8b2252;">"qmckl_free"</span>,
<span style="color: #8b2252;">"NULL pointer"</span>);
}
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
qmckl_lock(context);
{
/* <span style="color: #b22222;">Find pointer in array of saved pointers </span>*/
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">pos</span> = (<span style="color: #228b22;">size_t</span>) 0;
<span style="color: #a020f0;">while</span> ( pos &lt; ctx-&gt;memory.array_size &amp;&amp; ctx-&gt;memory.element[pos].pointer != ptr) {
pos += (<span style="color: #228b22;">size_t</span>) 1;
} }
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>; <span style="color: #a020f0;">if</span> (pos &gt;= ctx-&gt;memory.array_size) {
rc = qmckl_context_remove_memory(context, ptr); /* <span style="color: #b22222;">Not found </span>*/
qmckl_unlock(context);
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_FAILURE,
<span style="color: #8b2252;">"qmckl_free"</span>,
<span style="color: #8b2252;">"Pointer not found in context"</span>);
}
assert (rc == QMCKL_SUCCESS); free(ptr);
memset( &amp;(ctx-&gt;memory.element[pos]), 0, <span style="color: #a020f0;">sizeof</span>(qmckl_memory_info_struct) );
ctx-&gt;memory.n_allocated -= (<span style="color: #228b22;">size_t</span>) 1;
} }
free(ptr); qmckl_unlock(context);
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS; <span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
} }
</pre> </pre>
@ -434,7 +535,7 @@ allocation and needs to be updated.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

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<div id="org-div-home-and-up">
<a accesskey="h" href=""> UP </a>
|
<a accesskey="H" href="index.html"> HOME </a>
</div><div id="content">
<h1 class="title">Numerical precision</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org648ec29">1. Control of the numerical precision</a></li>
<li><a href="#org278a6b5">2. Precision</a></li>
<li><a href="#orgade5a74">3. Range</a></li>
<li><a href="#orgb04ac39">4. Helper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-org648ec29" class="outline-2">
<h2 id="org648ec29"><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
default parameters determining the target numerical precision and
range are defined. Following the IEEE Standard for Floating-Point
Arithmetic (IEEE 754),
<i>precision</i> refers to the number of significand bits and <i>range</i>
refers to the number of exponent bits.
</p>
<table id="org92a550e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-right" />
</colgroup>
<tbody>
<tr>
<td class="org-left"><code>QMCKL_DEFAULT_PRECISION</code></td>
<td class="org-right">53</td>
</tr>
<tr>
<td class="org-left"><code>QMCKL_DEFAULT_RANGE</code></td>
<td class="org-right">11</td>
</tr>
</tbody>
</table>
<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_numprec_struct</span> {
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">precision</span>;
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">range</span>;
} <span style="color: #228b22;">qmckl_numprec_struct</span>;
</pre>
</div>
<p>
The following functions set and get the required precision and
range. <code>precision</code> is an integer between 2 and 53, and <code>range</code> is an
integer between 2 and 11.
</p>
<p>
The setter functions functions return a new context as a 64-bit
integer. The getter functions return the value, as a 32-bit
integer. The update functions return <code>QMCKL_SUCCESS</code> or
<code>QMCKL_FAILURE</code>.
</p>
</div>
</div>
<div id="outline-container-org278a6b5" class="outline-2">
<h2 id="org278a6b5"><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
numerical precision in the context.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_numprec_precision</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
<span style="color: #a020f0;">if</span> (precision &lt; 2) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2,
<span style="color: #8b2252;">"qmckl_update_numprec_precision"</span>,
<span style="color: #8b2252;">"precision &lt; 2"</span>);
}
<span style="color: #a020f0;">if</span> (precision &gt; 53) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2,
<span style="color: #8b2252;">"qmckl_update_numprec_precision"</span>,
<span style="color: #8b2252;">"precision &gt; 53"</span>);
}
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
/* <span style="color: #b22222;">This should be always true because the context is valid </span>*/
assert (ctx != <span style="color: #008b8b;">NULL</span>);
qmckl_lock(context);
{
ctx-&gt;numprec.precision = (<span style="color: #228b22;">uint32_t</span>) precision;
}
qmckl_unlock(context);
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span> (qmckl_exit_code) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_numprec_precision</span>(context, precision) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> precision</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_numprec_precision</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
<p>
<code>qmckl_get_numprec_precision</code> returns the value of the numerical precision in the context.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">qmckl_get_numprec_precision</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_CONTEXT,
<span style="color: #8b2252;">"qmckl_get_numprec_precision"</span>,
<span style="color: #8b2252;">""</span>);
}
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
<span style="color: #a020f0;">return</span> ctx-&gt;numprec.precision;
}
</pre>
</div>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span> (qmckl_exit_code) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_get_numprec_precision</span>(context) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_numprec_precision</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-orgade5a74" class="outline-2">
<h2 id="orgade5a74"><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
range in a given context.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_numprec_range</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">range</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
<span style="color: #a020f0;">if</span> (range &lt; 2) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2,
<span style="color: #8b2252;">"qmckl_set_numprec_range"</span>,
<span style="color: #8b2252;">"range &lt; 2"</span>);
}
<span style="color: #a020f0;">if</span> (range &gt; 11) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_ARG_2,
<span style="color: #8b2252;">"qmckl_set_numprec_range"</span>,
<span style="color: #8b2252;">"range &gt; 11"</span>);
}
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
/* <span style="color: #b22222;">This should be always true because the context is valid </span>*/
assert (ctx != <span style="color: #008b8b;">NULL</span>);
qmckl_lock(context);
{
ctx-&gt;numprec.range = (<span style="color: #228b22;">uint32_t</span>) range;
}
qmckl_unlock(context);
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span> (qmckl_exit_code) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_numprec_set_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> range</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_numprec_set_range</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
<p>
<code>qmckl_get_numprec_range</code> returns the value of the numerical range in the context.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">qmckl_get_numprec_range</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
QMCKL_INVALID_CONTEXT,
<span style="color: #8b2252;">"qmckl_get_numprec_range"</span>,
<span style="color: #8b2252;">""</span>);
}
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
<span style="color: #a020f0;">return</span> ctx-&gt;numprec.range;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-orgb04ac39" class="outline-2">
<h2 id="orgb04ac39"><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.
We need to remove the sign bit from the precision.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_get_numprec_epsilon</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span> = qmckl_get_numprec_precision(context);
<span style="color: #a020f0;">return</span> 1. / (<span style="color: #228b22;">double</span>) (1L &lt;&lt; (precision-2));
}
</pre>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
</html>

4
test_qmckl.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-03-28 Sun 23:40 --> <!-- 2021-04-20 Tue 22:01 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Testing</title> <title>Testing</title>
@ -311,7 +311,7 @@ for the JavaScript code in this tag.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-03-28 Sun 23:40</p> <p class="date">Created: 2021-04-20 Tue 22:01</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

1
theme.setup
View File

@ -13,3 +13,4 @@
#+LANGUAGE: en #+LANGUAGE: en