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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
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||||
<!-- 2021-07-27 Tue 12:49 -->
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<!-- 2021-08-25 Wed 13:50 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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||||
<title>TREXIO source code documentation</title>
|
||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
16
Sparse.html
16
Sparse.html
@ -3,7 +3,7 @@
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||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
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||||
<!-- 2021-07-27 Tue 12:49 -->
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||||
<!-- 2021-08-25 Wed 13:50 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>‎</title>
|
||||
@ -232,8 +232,8 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org199b166">1. Text back end</a></li>
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||||
<li><a href="#org8c9e9e8">2. HDF5 Back end</a></li>
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<li><a href="#org22c954b">1. Text back end</a></li>
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||||
<li><a href="#org50ed0b1">2. HDF5 Back end</a></li>
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</ul>
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||||
</div>
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||||
</div>
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@ -241,8 +241,8 @@ for the JavaScript code in this tag.
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See templator<sub>front.org</sub>
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</p>
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||||
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||||
<div id="outline-container-org199b166" class="outline-2">
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<h2 id="org199b166"><span class="section-number-2">1</span> Text back end</h2>
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||||
<div id="outline-container-org22c954b" class="outline-2">
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||||
<h2 id="org22c954b"><span class="section-number-2">1</span> Text back end</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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As the size of the dataset should be extensible, the simplest
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@ -256,8 +256,8 @@ The offset can be used with <code>fseek(69L*offset, SEEK_SET)</code>
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</div>
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||||
</div>
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||||
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<div id="outline-container-org8c9e9e8" class="outline-2">
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<h2 id="org8c9e9e8"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div id="outline-container-org50ed0b1" class="outline-2">
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<h2 id="org50ed0b1"><span class="section-number-2">2</span> HDF5 Back end</h2>
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||||
<div class="outline-text-2" id="text-2">
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<p>
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We need to declare the number of rows of the dataset as
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@ -278,7 +278,7 @@ If the offset+num > nmax, we need to extend the dataset.
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</div>
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</div>
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||||
<div id="postamble" class="status">
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||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
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||||
<!-- 2021-07-27 Tue 12:49 -->
|
||||
<!-- 2021-08-25 Wed 13:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO source code documentation</title>
|
||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-27 Tue 12:49 -->
|
||||
<!-- 2021-08-25 Wed 13:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Front end API</title>
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||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
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||||
<li><a href="#org71564d7">1. Coding conventions</a>
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||||
<li><a href="#org6c8bcbf">1. Coding conventions</a>
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<ul>
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<li><a href="#orgb0c57c3">1.1. Memory allocation</a></li>
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<li><a href="#org785f1d8">1.1. Memory allocation</a></li>
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</ul>
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</li>
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<li><a href="#org0654723">2. Front end</a>
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<li><a href="#orgd75d19f">2. Front end</a>
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<ul>
|
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<li><a href="#orge1b0fb8">2.1. Error handling</a></li>
|
||||
<li><a href="#orgf13cc93">2.2. Back ends</a></li>
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||||
<li><a href="#org1fe71ce">2.3. Read/write behavior</a></li>
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<li><a href="#org90b5dee">2.4. TREXIO file type</a></li>
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<li><a href="#org3f0dbfa">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#orgec89311">2.6. File opening</a></li>
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||||
<li><a href="#org852fbd4">2.7. File closing</a></li>
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||||
<li><a href="#org3938afd">2.1. Error handling</a></li>
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<li><a href="#org4710917">2.2. Back ends</a></li>
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<li><a href="#orgc01e705">2.3. Read/write behavior</a></li>
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<li><a href="#orgb3d7acb">2.4. TREXIO file type</a></li>
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||||
<li><a href="#org94abad9">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#org7ad7e46">2.6. File opening</a></li>
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||||
<li><a href="#org685ae39">2.7. File closing</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org0763351">3. Templates for front end</a>
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<li><a href="#org0218826">3. Templates for front end</a>
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||||
<ul>
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||||
<li><a href="#org80e0409">3.1. Description</a></li>
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||||
<li><a href="#orgc05194b">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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||||
<li><a href="#org7ae4cf2">3.1. Description</a></li>
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||||
<li><a href="#org1330499">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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<ul>
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<li><a href="#orgaa38404">3.2.1. C templates for front end</a></li>
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||||
<li><a href="#org2793deb">3.2.2. Fortran templates for front end</a></li>
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||||
<li><a href="#org407b153">3.2.1. C templates for front end</a></li>
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||||
<li><a href="#orgcd9892c">3.2.2. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orge13a17f">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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||||
<li><a href="#org6ecbef5">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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||||
<ul>
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||||
<li><a href="#org2b0cc5f">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#org37dc62a">3.3.2. Fortran templates for front end</a></li>
|
||||
<li><a href="#orgdc4ab37">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#org6ca3455">3.3.2. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
|
||||
<li><a href="#org136613f">3.4. Sparse data structures</a></li>
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||||
<li><a href="#org1f8dc11">3.5. Templates for front end has/read/write a dataset of strings</a>
|
||||
<li><a href="#org6180a77">3.4. Sparse data structures</a></li>
|
||||
<li><a href="#org322ad79">3.5. Templates for front end has/read/write a dataset of strings</a>
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||||
<ul>
|
||||
<li><a href="#org930d4d8">3.5.1. Introduction</a></li>
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||||
<li><a href="#orgdbd4d17">3.5.2. C templates for front end</a></li>
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||||
<li><a href="#org898b673">3.5.3. Fortran templates for front end</a></li>
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||||
<li><a href="#org16dc553">3.5.1. Introduction</a></li>
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||||
<li><a href="#org0ae2332">3.5.2. C templates for front end</a></li>
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||||
<li><a href="#org7f8fedb">3.5.3. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org07804d1">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<li><a href="#org47b57bd">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<ul>
|
||||
<li><a href="#org1152075">3.6.1. Introduction</a></li>
|
||||
<li><a href="#org5ac03c5">3.6.2. C templates for front end</a></li>
|
||||
<li><a href="#org06c3cde">3.6.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#org082bf39">3.6.1. Introduction</a></li>
|
||||
<li><a href="#org1a55b87">3.6.2. C templates for front end</a></li>
|
||||
<li><a href="#org97a2328">3.6.3. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
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</ul>
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||||
</li>
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||||
<li><a href="#org40d25be">4. Fortran helper/wrapper functions</a></li>
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||||
<li><a href="#org994753d">4. Fortran helper/wrapper functions</a></li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org71564d7" class="outline-2">
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||||
<h2 id="org71564d7"><span class="section-number-2">1</span> Coding conventions</h2>
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||||
<div id="outline-container-org6c8bcbf" class="outline-2">
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||||
<h2 id="org6c8bcbf"><span class="section-number-2">1</span> Coding conventions</h2>
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||||
<div class="outline-text-2" id="text-1">
|
||||
<ul class="org-ul">
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||||
<li>integer types will be defined using types given in <code>stdint.h</code></li>
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@ -402,8 +402,8 @@ for the JavaScript code in this tag.
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</ul>
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</div>
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<div id="outline-container-orgb0c57c3" class="outline-3">
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||||
<h3 id="orgb0c57c3"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||
<div id="outline-container-org785f1d8" class="outline-3">
|
||||
<h3 id="org785f1d8"><span class="section-number-3">1.1</span> Memory allocation</h3>
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||||
<div class="outline-text-3" id="text-1-1">
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<p>
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Memory allocation of structures can be facilitated by using the
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@ -438,8 +438,8 @@ The maximum string size for the filenames is 4096 characters.
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</div>
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</div>
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<div id="outline-container-org0654723" class="outline-2">
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<h2 id="org0654723"><span class="section-number-2">2</span> Front end</h2>
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<div id="outline-container-orgd75d19f" class="outline-2">
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<h2 id="orgd75d19f"><span class="section-number-2">2</span> Front end</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
<p>
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||||
All calls to TREXIO are thread-safe.
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@ -447,10 +447,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
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||||
</p>
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||||
</div>
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<div id="outline-container-orge1b0fb8" class="outline-3">
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||||
<h3 id="orge1b0fb8"><span class="section-number-3">2.1</span> Error handling</h3>
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||||
<div id="outline-container-org3938afd" class="outline-3">
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||||
<h3 id="org3938afd"><span class="section-number-3">2.1</span> Error handling</h3>
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<div class="outline-text-3" id="text-2-1">
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<table id="org46967c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<table id="orgb55b5bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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@ -750,8 +750,8 @@ The text strings are extracted from the previous table.
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</div>
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</div>
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<div id="outline-container-orgf13cc93" class="outline-3">
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<h3 id="orgf13cc93"><span class="section-number-3">2.2</span> Back ends</h3>
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<div id="outline-container-org4710917" class="outline-3">
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<h3 id="org4710917"><span class="section-number-3">2.2</span> Back ends</h3>
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<div class="outline-text-3" id="text-2-2">
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<p>
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TREXIO has several back ends:
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@ -783,8 +783,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
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</div>
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</div>
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</div>
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<div id="outline-container-org1fe71ce" class="outline-3">
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||||
<h3 id="org1fe71ce"><span class="section-number-3">2.3</span> Read/write behavior</h3>
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||||
<div id="outline-container-orgc01e705" class="outline-3">
|
||||
<h3 id="orgc01e705"><span class="section-number-3">2.3</span> Read/write behavior</h3>
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<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Every time a reading function is called, the data is read from the
|
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@ -812,8 +812,8 @@ concurrent programs, the behavior is not specified.
|
||||
</p>
|
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</div>
|
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</div>
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<div id="outline-container-org90b5dee" class="outline-3">
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<h3 id="org90b5dee"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div id="outline-container-orgb3d7acb" class="outline-3">
|
||||
<h3 id="orgb3d7acb"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>trexio_s</code> is the the main type for TREXIO files, visible to the users
|
||||
@ -847,8 +847,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3f0dbfa" class="outline-3">
|
||||
<h3 id="org3f0dbfa"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div id="outline-container-org94abad9" class="outline-3">
|
||||
<h3 id="org94abad9"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
||||
@ -867,8 +867,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec89311" class="outline-3">
|
||||
<h3 id="orgec89311"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div id="outline-container-org7ad7e46" class="outline-3">
|
||||
<h3 id="org7ad7e46"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>trexio_open</code> creates a new TREXIO file or opens existing one.
|
||||
@ -1095,8 +1095,8 @@ know if we need to shift by 1 arrays of indices.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org852fbd4" class="outline-3">
|
||||
<h3 id="org852fbd4"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div id="outline-container-org685ae39" class="outline-3">
|
||||
<h3 id="org685ae39"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>trexio_close</code> closes an existing <code>trexio_t</code> file.
|
||||
@ -1192,12 +1192,12 @@ output:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0763351" class="outline-2">
|
||||
<h2 id="org0763351"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div id="outline-container-org0218826" class="outline-2">
|
||||
<h2 id="org0218826"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org80e0409" class="outline-3">
|
||||
<h3 id="org80e0409"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div id="outline-container-org7ae4cf2" class="outline-3">
|
||||
<h3 id="org7ae4cf2"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Consider the following block of <code>trex.json</code>:
|
||||
@ -1387,8 +1387,8 @@ or double precision for integer and floating point numbers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc05194b" class="outline-3">
|
||||
<h3 id="orgc05194b"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-org1330499" class="outline-3">
|
||||
<h3 id="org1330499"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
This section concerns API calls related to dimensioning variables.
|
||||
@ -1457,8 +1457,8 @@ This section concerns API calls related to dimensioning variables.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa38404" class="outline-4">
|
||||
<h4 id="orgaa38404"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org407b153" class="outline-4">
|
||||
<h4 id="org407b153"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<p>
|
||||
The <code>C</code> templates that correspond to each of the abovementioned
|
||||
@ -1647,8 +1647,8 @@ precision (see Table above).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2793deb" class="outline-4">
|
||||
<h4 id="org2793deb"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orgcd9892c" class="outline-4">
|
||||
<h4 id="orgcd9892c"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||
@ -1734,8 +1734,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge13a17f" class="outline-3">
|
||||
<h3 id="orge13a17f"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-org6ecbef5" class="outline-3">
|
||||
<h3 id="org6ecbef5"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
This section concerns API calls related to datasets.
|
||||
@ -1804,8 +1804,8 @@ This section concerns API calls related to datasets.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b0cc5f" class="outline-4">
|
||||
<h4 id="org2b0cc5f"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-orgdc4ab37" class="outline-4">
|
||||
<h4 id="orgdc4ab37"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<p>
|
||||
The C templates that correspond to each of the abovementioned functions can be found below.
|
||||
@ -2124,8 +2124,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37dc62a" class="outline-4">
|
||||
<h4 id="org37dc62a"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org6ca3455" class="outline-4">
|
||||
<h4 id="org6ca3455"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||
@ -2211,8 +2211,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org136613f" class="outline-3">
|
||||
<h3 id="org136613f"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div id="outline-container-org6180a77" class="outline-3">
|
||||
<h3 id="org6180a77"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Sparse data structures are used typically for large tensors such as
|
||||
@ -2353,12 +2353,12 @@ For the values,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f8dc11" class="outline-3">
|
||||
<h3 id="org1f8dc11"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org322ad79" class="outline-3">
|
||||
<h3 id="org322ad79"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
</div>
|
||||
<div id="outline-container-org930d4d8" class="outline-4">
|
||||
<h4 id="org930d4d8"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div id="outline-container-org16dc553" class="outline-4">
|
||||
<h4 id="org16dc553"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<p>
|
||||
This section concerns API calls related to datasets of strings.
|
||||
@ -2398,8 +2398,8 @@ This section concerns API calls related to datasets of strings.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbd4d17" class="outline-4">
|
||||
<h4 id="orgdbd4d17"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org0ae2332" class="outline-4">
|
||||
<h4 id="org0ae2332"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<p>
|
||||
First parameter is the <code>TREXIO</code> file handle. Second parameter is the variable to be written/read
|
||||
@ -2642,8 +2642,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org898b673" class="outline-4">
|
||||
<h4 id="org898b673"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org7f8fedb" class="outline-4">
|
||||
<h4 id="org7f8fedb"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||
@ -2740,12 +2740,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07804d1" class="outline-3">
|
||||
<h3 id="org07804d1"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org47b57bd" class="outline-3">
|
||||
<h3 id="org47b57bd"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
</div>
|
||||
<div id="outline-container-org1152075" class="outline-4">
|
||||
<h4 id="org1152075"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div id="outline-container-org082bf39" class="outline-4">
|
||||
<h4 id="org082bf39"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<p>
|
||||
This section concerns API calls related to string attributes.
|
||||
@ -2785,8 +2785,8 @@ This section concerns API calls related to string attributes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ac03c5" class="outline-4">
|
||||
<h4 id="org5ac03c5"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org1a55b87" class="outline-4">
|
||||
<h4 id="org1a55b87"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -2886,8 +2886,8 @@ This section concerns API calls related to string attributes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06c3cde" class="outline-4">
|
||||
<h4 id="org06c3cde"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org97a2328" class="outline-4">
|
||||
<h4 id="org97a2328"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||
@ -2966,8 +2966,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40d25be" class="outline-2">
|
||||
<h2 id="org40d25be"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div id="outline-container-org994753d" class="outline-2">
|
||||
<h2 id="org994753d"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
||||
@ -3101,7 +3101,7 @@ two code are identical, i.e. if the <code>assert</code> statement pass.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-27 Tue 12:49 -->
|
||||
<!-- 2021-08-25 Wed 13:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>HDF5 back end</title>
|
||||
@ -311,27 +311,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8eb2997">1. HDF5 back end</a>
|
||||
<li><a href="#org6436362">1. HDF5 back end</a>
|
||||
<ul>
|
||||
<li><a href="#orgf512a75">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org88b96aa">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org0f01cd1">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org9213136">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#org58d12f0">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#orgd999337">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org41696ec">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
<li><a href="#orga064252">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orge0955ff">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org6464620">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org1fc87b6">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#orge3de339">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org5126a55">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org18cb9ff">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eb2997" class="outline-2">
|
||||
<h2 id="org8eb2997"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div id="outline-container-org6436362" class="outline-2">
|
||||
<h2 id="org6436362"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf512a75" class="outline-3">
|
||||
<h3 id="orgf512a75"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div id="outline-container-orga064252" class="outline-3">
|
||||
<h3 id="orga064252"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> $GROUP$_GROUP_NAME <span style="color: #8b2252;">"$group$"</span>
|
||||
@ -343,8 +343,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88b96aa" class="outline-3">
|
||||
<h3 id="org88b96aa"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div id="outline-container-orge0955ff" class="outline-3">
|
||||
<h3 id="orge0955ff"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<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;">trexio_hdf5_s</span> {
|
||||
@ -359,8 +359,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0f01cd1" class="outline-3">
|
||||
<h3 id="org0f01cd1"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div id="outline-container-org6464620" class="outline-3">
|
||||
<h3 id="org6464620"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9213136" class="outline-3">
|
||||
<h3 id="org9213136"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-org1fc87b6" class="outline-3">
|
||||
<h3 id="org1fc87b6"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -557,8 +557,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d12f0" class="outline-3">
|
||||
<h3 id="org58d12f0"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-orge3de339" class="outline-3">
|
||||
<h3 id="orge3de339"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -687,8 +687,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd999337" class="outline-3">
|
||||
<h3 id="orgd999337"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org5126a55" class="outline-3">
|
||||
<h3 id="org5126a55"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -892,8 +892,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41696ec" class="outline-3">
|
||||
<h3 id="org41696ec"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org18cb9ff" class="outline-3">
|
||||
<h3 id="org18cb9ff"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1020,7 +1020,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-27 Tue 12:49 -->
|
||||
<!-- 2021-08-25 Wed 13:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TEXT back end</title>
|
||||
@ -311,26 +311,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb9ec926">1. TEXT back end</a>
|
||||
<li><a href="#org00605c9">1. TEXT back end</a>
|
||||
<ul>
|
||||
<li><a href="#orgf33f244">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#orgbb19ca6">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org7e8d47a">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#orgc9f4474">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org8e6bc47">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#org4c7fc79">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org943d758">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#org2783884">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#org3d6148f">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org09a613f">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#org6d666d8">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#orgd17b352">1.12. RDM struct (hard-coded)</a>
|
||||
<li><a href="#orgde578bf">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org3faf77f">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#orgf9a8604">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org9738fc9">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org65da8fa">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#org65ce2fa">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org590b317">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#orgf671f9f">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#orge799a1c">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org2d94a65">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#org51f2b00">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#orgb33addd">1.12. RDM struct (hard-coded)</a>
|
||||
<ul>
|
||||
<li><a href="#org351cc7b">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#org2269fd5">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#org0d8cd54">1.12.3. Free memory</a></li>
|
||||
<li><a href="#org086746d">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org8c44977">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org7749c59">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#org2383f3c">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#org8ad3b30">1.12.3. Free memory</a></li>
|
||||
<li><a href="#orga80c35c">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org5e6a3e4">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9ec926" class="outline-2">
|
||||
<h2 id="orgb9ec926"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div id="outline-container-org00605c9" class="outline-2">
|
||||
<h2 id="org00605c9"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The "file" produced by the text back end is a directory with one
|
||||
@ -361,8 +361,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf33f244" class="outline-3">
|
||||
<h3 id="orgf33f244"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div id="outline-container-orgde578bf" class="outline-3">
|
||||
<h3 id="orgde578bf"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
||||
@ -380,8 +380,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb19ca6" class="outline-3">
|
||||
<h3 id="orgbb19ca6"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div id="outline-container-org3faf77f" class="outline-3">
|
||||
<h3 id="org3faf77f"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<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;">rdm_s</span> {
|
||||
@ -407,8 +407,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e8d47a" class="outline-3">
|
||||
<h3 id="org7e8d47a"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div id="outline-container-orgf9a8604" class="outline-3">
|
||||
<h3 id="orgf9a8604"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -509,8 +509,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9f4474" class="outline-3">
|
||||
<h3 id="orgc9f4474"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div id="outline-container-org9738fc9" class="outline-3">
|
||||
<h3 id="org9738fc9"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -535,8 +535,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e6bc47" class="outline-3">
|
||||
<h3 id="org8e6bc47"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div id="outline-container-org65da8fa" class="outline-3">
|
||||
<h3 id="org65da8fa"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">$group$_t*
|
||||
@ -807,8 +807,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c7fc79" class="outline-3">
|
||||
<h3 id="org4c7fc79"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div id="outline-container-org65ce2fa" class="outline-3">
|
||||
<h3 id="org65ce2fa"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -872,8 +872,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org943d758" class="outline-3">
|
||||
<h3 id="org943d758"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div id="outline-container-org590b317" class="outline-3">
|
||||
<h3 id="org590b317"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<p>
|
||||
Memory is allocated when reading. The following function frees memory.
|
||||
@ -918,8 +918,8 @@ Memory is allocated when reading. The following function frees memory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2783884" class="outline-3">
|
||||
<h3 id="org2783884"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div id="outline-container-orgf671f9f" class="outline-3">
|
||||
<h3 id="orgf671f9f"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -981,8 +981,8 @@ Memory is allocated when reading. The following function frees memory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d6148f" class="outline-3">
|
||||
<h3 id="org3d6148f"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div id="outline-container-orge799a1c" class="outline-3">
|
||||
<h3 id="orge799a1c"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-1-9">
|
||||
<p>
|
||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||
@ -1078,8 +1078,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org09a613f" class="outline-3">
|
||||
<h3 id="org09a613f"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div id="outline-container-org2d94a65" class="outline-3">
|
||||
<h3 id="org2d94a65"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-1-10">
|
||||
<p>
|
||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||
@ -1181,8 +1181,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6d666d8" class="outline-3">
|
||||
<h3 id="org6d666d8"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div id="outline-container-org51f2b00" class="outline-3">
|
||||
<h3 id="org51f2b00"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1256,12 +1256,12 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd17b352" class="outline-3">
|
||||
<h3 id="orgd17b352"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div id="outline-container-orgb33addd" class="outline-3">
|
||||
<h3 id="orgb33addd"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div class="outline-text-3" id="text-1-12">
|
||||
</div>
|
||||
<div id="outline-container-org351cc7b" class="outline-4">
|
||||
<h4 id="org351cc7b"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div id="outline-container-org7749c59" class="outline-4">
|
||||
<h4 id="org7749c59"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div class="outline-text-4" id="text-1-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">rdm_t</span>* <span style="color: #0000ff;">trexio_text_read_rdm</span>(<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>);
|
||||
@ -1356,8 +1356,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2269fd5" class="outline-4">
|
||||
<h4 id="org2269fd5"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div id="outline-container-org2383f3c" class="outline-4">
|
||||
<h4 id="org2383f3c"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div class="outline-text-4" id="text-1-12-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_flush_rdm</span>(<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>);
|
||||
@ -1399,8 +1399,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d8cd54" class="outline-4">
|
||||
<h4 id="org0d8cd54"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div id="outline-container-org8ad3b30" class="outline-4">
|
||||
<h4 id="org8ad3b30"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div class="outline-text-4" id="text-1-12-3">
|
||||
<p>
|
||||
Memory is allocated when reading. The followig function frees memory.
|
||||
@ -1436,8 +1436,8 @@ Memory is allocated when reading. The followig function frees memory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org086746d" class="outline-4">
|
||||
<h4 id="org086746d"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-orga80c35c" class="outline-4">
|
||||
<h4 id="orga80c35c"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div class="outline-text-4" id="text-1-12-4">
|
||||
<p>
|
||||
The <code>one_e</code> array is assumed allocated with the appropriate size.
|
||||
@ -1503,8 +1503,8 @@ The <code>one_e</code> array is assumed allocated with the appropriate size.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c44977" class="outline-4">
|
||||
<h4 id="org8c44977"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-org5e6a3e4" class="outline-4">
|
||||
<h4 id="org5e6a3e4"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div class="outline-text-4" id="text-1-12-5">
|
||||
<p>
|
||||
<code>two_e</code> is a sparse data structure, which can be too large to fit
|
||||
@ -1612,7 +1612,7 @@ file for each sparse float structure.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
trex.html
118
trex.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-27 Tue 12:49 -->
|
||||
<!-- 2021-08-25 Wed 13:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREX Configuration file</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1902fad">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org0f44544">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orgdf80cca">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org169f3c8">4. <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</a></li>
|
||||
<li><a href="#orgf92b72d">5. Basis set (basis group)</a></li>
|
||||
<li><a href="#org2c12ed7">6. Atomic orbitals (ao group)</a>
|
||||
<li><a href="#org1622d86">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org4298072">2. Electron (electron group)</a></li>
|
||||
<li><a href="#org6fb0b37">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org5bb7ca9">4. <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</a></li>
|
||||
<li><a href="#org1b63891">5. Basis set (basis group)</a></li>
|
||||
<li><a href="#org611a71e">6. Atomic orbitals (ao group)</a>
|
||||
<ul>
|
||||
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
||||
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd58222c">7. Molecular orbitals (mo group)</a>
|
||||
<li><a href="#orgef2cd91">7. Molecular orbitals (mo group)</a>
|
||||
<ul>
|
||||
<li><a href="#org7b4d202">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org3c2aa76">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
<li><a href="#org6ad697b">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org9d1a6d1">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1af98c0">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#orge1882ca">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org7edd59a">10. Appendix</a>
|
||||
<li><a href="#orgabb52e2">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#orgf9cec2e">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#orgd466ac0">10. Appendix</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd0bcf7">10.1. Python script from table to json</a></li>
|
||||
<li><a href="#org47f44a3">10.1. Python script from table to json</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -386,8 +386,8 @@ arrays are 0-based. Hence, we introduce the <code>index</code> type which is an
|
||||
1-based <code>int</code> in the Fortran interface and 0-based otherwise.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org1902fad" class="outline-2">
|
||||
<h2 id="org1902fad"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div id="outline-container-org1622d86" class="outline-2">
|
||||
<h2 id="org1622d86"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
As we expect our files to be archived in open-data repositories, we
|
||||
@ -397,7 +397,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="org14474b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e2730f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -464,15 +464,15 @@ authors of the file, and a textual description.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f44544" class="outline-2">
|
||||
<h2 id="org0f44544"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div id="outline-container-org4298072" class="outline-2">
|
||||
<h2 id="org4298072"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
We consider wave functions expressed in the spin-free formalism, where
|
||||
the number of ↑ and ↓ electrons is fixed.
|
||||
</p>
|
||||
|
||||
<table id="orgaaa6cea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9275e59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -511,15 +511,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf80cca" class="outline-2">
|
||||
<h2 id="orgdf80cca"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div id="outline-container-org6fb0b37" class="outline-2">
|
||||
<h2 id="org6fb0b37"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The nuclei are considered as fixed point charges. Coordinates are
|
||||
given in Cartesian \((x,y,z)\) format.
|
||||
</p>
|
||||
|
||||
<table id="org484f172" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd1070fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -579,8 +579,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org169f3c8" class="outline-2">
|
||||
<h2 id="org169f3c8"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</h2>
|
||||
<div id="outline-container-org5bb7ca9" class="outline-2">
|
||||
<h2 id="org5bb7ca9"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
An effective core potential (ECP) \(V_A^{\text{pp}}\) replacing the
|
||||
@ -625,7 +625,7 @@ letters are parameters.
|
||||
<li>\(\hat{V}_\text{ecp,nl} = \sum_A \hat{V}_A^{\text{nl}}\) : non-local component</li>
|
||||
</ul>
|
||||
|
||||
<table id="org79cd80e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa7ca14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -734,8 +734,8 @@ letters are parameters.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf92b72d" class="outline-2">
|
||||
<h2 id="orgf92b72d"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div id="outline-container-org1b63891" class="outline-2">
|
||||
<h2 id="org1b63891"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
We consider here basis functions centered on nuclei. Hence, we enable
|
||||
@ -788,7 +788,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
|
||||
All the basis set parameters are stored in one-dimensional arrays:
|
||||
</p>
|
||||
|
||||
<table id="orgeb221e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8b12de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -957,8 +957,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c12ed7" class="outline-2">
|
||||
<h2 id="org2c12ed7"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div id="outline-container-org611a71e" class="outline-2">
|
||||
<h2 id="org611a71e"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -1006,13 +1006,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#orgf92b72d">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org1b63891">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
normalization factor of the atomic orbitals in spherical coordinates.
|
||||
The normalization factor of the \(xy\) function which should be
|
||||
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</p>
|
||||
|
||||
<table id="orgf1e08d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4062ebd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1064,8 +1064,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d4adf5" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org1d4adf5"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org2cc7d65" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org2cc7d65"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-ao_one_e">
|
||||
<ul class="org-ul">
|
||||
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
||||
@ -1083,7 +1083,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="orgff6ac31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf50ce5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1150,8 +1150,8 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dcc74d" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org0dcc74d"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div id="outline-container-orgb78a547" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="orgb78a547"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-ao_two_e">
|
||||
<p>
|
||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||
@ -1172,7 +1172,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="orgf6949b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8fa0781" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1212,10 +1212,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd58222c" class="outline-2">
|
||||
<h2 id="orgd58222c"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div id="outline-container-orgef2cd91" class="outline-2">
|
||||
<h2 id="orgef2cd91"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="org92e7d85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd597368" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1281,8 +1281,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b4d202" class="outline-3">
|
||||
<h3 id="org7b4d202"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org6ad697b" class="outline-3">
|
||||
<h3 id="org6ad697b"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1290,7 +1290,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="orgcc0c9a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga356ac8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1357,8 +1357,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c2aa76" class="outline-3">
|
||||
<h3 id="org3c2aa76"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org9d1a6d1" class="outline-3">
|
||||
<h3 id="org9d1a6d1"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-7-2">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1366,7 +1366,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org9ad5d92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49850fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1406,13 +1406,13 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1af98c0" class="outline-2">
|
||||
<h2 id="org1af98c0"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
<div id="outline-container-orgabb52e2" class="outline-2">
|
||||
<h2 id="orgabb52e2"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
</div>
|
||||
<div id="outline-container-orge1882ca" class="outline-2">
|
||||
<h2 id="orge1882ca"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
||||
<div id="outline-container-orgf9cec2e" class="outline-2">
|
||||
<h2 id="orgf9cec2e"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<table id="org9064f97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8db976a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1465,15 +1465,15 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7edd59a" class="outline-2">
|
||||
<h2 id="org7edd59a"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div id="outline-container-orgd466ac0" class="outline-2">
|
||||
<h2 id="orgd466ac0"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
</div>
|
||||
<div id="outline-container-orgbd0bcf7" class="outline-3">
|
||||
<h3 id="orgbd0bcf7"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div id="outline-container-org47f44a3" class="outline-3">
|
||||
<h3 id="org47f44a3"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div class="outline-text-3" id="text-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org344aa41"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<pre class="src src-python" id="org0912cfe"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">""" "%s": {"""</span>%(title))
|
||||
<span style="color: #a0522d;">indent</span> = <span style="color: #8b2252;">" "</span>
|
||||
<span style="color: #a0522d;">f1</span> = 0 ; <span style="color: #a0522d;">f2</span> = 0 ; <span style="color: #a0522d;">f3</span> = 0
|
||||
@ -1526,7 +1526,7 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-07-27 Tue 12:49</p>
|
||||
<p class="date">Created: 2021-08-25 Wed 13:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user