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This commit is contained in:
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parent
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commit
7b157e6e62
@ -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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<!-- 2021-06-18 Fri 10:11 -->
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<!-- 2021-06-18 Fri 10:32 -->
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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>
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||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</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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||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<!-- 2021-06-18 Fri 10:32 -->
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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>
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||||
@ -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="#org71c9589">1. Text back end</a></li>
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<li><a href="#orgde3e700">2. HDF5 Back end</a></li>
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<li><a href="#orga3f7657">1. Text back end</a></li>
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<li><a href="#org57da8a4">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-org71c9589" class="outline-2">
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<h2 id="org71c9589"><span class="section-number-2">1</span> Text back end</h2>
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||||
<div id="outline-container-orga3f7657" class="outline-2">
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<h2 id="orga3f7657"><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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<div id="outline-container-orgde3e700" class="outline-2">
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<h2 id="orgde3e700"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div id="outline-container-org57da8a4" class="outline-2">
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<h2 id="org57da8a4"><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: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</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>
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<!-- 2021-06-18 Fri 10:32 -->
|
||||
<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: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</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">
|
||||
<head>
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<!-- 2021-06-18 Fri 10:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
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<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">
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||||
<ul>
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||||
<li><a href="#org970af6f">1. Coding conventions</a>
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<li><a href="#org122d553">1. Coding conventions</a>
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<ul>
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<li><a href="#org588f7a6">1.1. Memory allocation</a></li>
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<li><a href="#org5f1c150">1.1. Memory allocation</a></li>
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</ul>
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</li>
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<li><a href="#org9f62724">2. Front end</a>
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<li><a href="#org185ae28">2. Front end</a>
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<ul>
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<li><a href="#org7d7a984">2.1. Error handling</a></li>
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<li><a href="#org52e903a">2.2. Back ends</a></li>
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<li><a href="#org591cb06">2.3. Read/write behavior</a></li>
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<li><a href="#org0786550">2.4. TREXIO file type</a></li>
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<li><a href="#org079b076">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#orge960f23">2.6. File opening</a></li>
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||||
<li><a href="#orgccd718a">2.7. File closing</a></li>
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<li><a href="#orgcf9c114">2.1. Error handling</a></li>
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<li><a href="#org87d1cbf">2.2. Back ends</a></li>
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<li><a href="#orga103947">2.3. Read/write behavior</a></li>
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<li><a href="#org557e442">2.4. TREXIO file type</a></li>
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<li><a href="#orgd07bada">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#orge63f5bf">2.6. File opening</a></li>
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||||
<li><a href="#org4735c54">2.7. File closing</a></li>
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</ul>
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||||
</li>
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<li><a href="#orgd86fc81">3. Templates for front end</a>
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<li><a href="#org28cb1fa">3. Templates for front end</a>
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<ul>
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||||
<li><a href="#org710b9c8">3.1. Description</a></li>
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||||
<li><a href="#org62253aa">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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<li><a href="#org7c611d6">3.1. Description</a></li>
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<li><a href="#orga08fafd">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="#org02da2af">3.2.1. C templates for front end</a></li>
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<li><a href="#org89a84db">3.2.2. Fortran templates for front end</a></li>
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||||
<li><a href="#orge37a0a5">3.2.1. C templates for front end</a></li>
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<li><a href="#orgd1ab2cf">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="#org2bf405e">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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||||
<li><a href="#org8b518d7">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="#org5c1ac83">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#org241152f">3.3.2. Fortran templates for front end</a></li>
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||||
<li><a href="#org3ae77bf">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#org69faa13">3.3.2. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org18cdf2c">3.4. Sparse data structures</a></li>
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||||
<li><a href="#org51ff3f9">3.5. Templates for front end has/read/write a dataset of strings</a>
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||||
<li><a href="#org03cc372">3.4. Sparse data structures</a></li>
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||||
<li><a href="#orgded557f">3.5. Templates for front end has/read/write a dataset of strings</a>
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||||
<ul>
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||||
<li><a href="#orge0a32e9">3.5.1. Introduction</a></li>
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||||
<li><a href="#org3f05111">3.5.2. C templates for front end</a></li>
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||||
<li><a href="#org3759ac5">3.5.3. Fortran templates for front end</a></li>
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||||
<li><a href="#org66bf728">3.5.1. Introduction</a></li>
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||||
<li><a href="#org5f8e8e8">3.5.2. C templates for front end</a></li>
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||||
<li><a href="#org1c047a0">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="#org3b95e5e">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<li><a href="#org9ff9b25">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<ul>
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||||
<li><a href="#orge2ce8e0">3.6.1. Introduction</a></li>
|
||||
<li><a href="#orge309a26">3.6.2. C templates for front end</a></li>
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||||
<li><a href="#org871fdf1">3.6.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orgca19a6a">3.6.1. Introduction</a></li>
|
||||
<li><a href="#org954ebd7">3.6.2. C templates for front end</a></li>
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||||
<li><a href="#orgee1075e">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="#orgb31e492">4. Fortran helper/wrapper functions</a></li>
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||||
<li><a href="#orgce3bfbe">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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||||
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||||
<div id="outline-container-org970af6f" class="outline-2">
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||||
<h2 id="org970af6f"><span class="section-number-2">1</span> Coding conventions</h2>
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||||
<div id="outline-container-org122d553" class="outline-2">
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||||
<h2 id="org122d553"><span class="section-number-2">1</span> Coding conventions</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<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-org588f7a6" class="outline-3">
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<h3 id="org588f7a6"><span class="section-number-3">1.1</span> Memory allocation</h3>
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||||
<div id="outline-container-org5f1c150" class="outline-3">
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||||
<h3 id="org5f1c150"><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-org9f62724" class="outline-2">
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<h2 id="org9f62724"><span class="section-number-2">2</span> Front end</h2>
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<div id="outline-container-org185ae28" class="outline-2">
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<h2 id="org185ae28"><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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||||
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<div id="outline-container-org7d7a984" class="outline-3">
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||||
<h3 id="org7d7a984"><span class="section-number-3">2.1</span> Error handling</h3>
|
||||
<div id="outline-container-orgcf9c114" class="outline-3">
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||||
<h3 id="orgcf9c114"><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="org5fdf464" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<table id="orgcf07d5a" 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-org52e903a" class="outline-3">
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<h3 id="org52e903a"><span class="section-number-3">2.2</span> Back ends</h3>
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<div id="outline-container-org87d1cbf" class="outline-3">
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<h3 id="org87d1cbf"><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-org591cb06" class="outline-3">
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||||
<h3 id="org591cb06"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||
<div id="outline-container-orga103947" class="outline-3">
|
||||
<h3 id="orga103947"><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
|
||||
@ -812,8 +812,8 @@ concurrent programs, the behavior is not specified.
|
||||
</p>
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||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0786550" class="outline-3">
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||||
<h3 id="org0786550"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div id="outline-container-org557e442" class="outline-3">
|
||||
<h3 id="org557e442"><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
|
||||
@ -846,8 +846,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org079b076" class="outline-3">
|
||||
<h3 id="org079b076"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div id="outline-container-orgd07bada" class="outline-3">
|
||||
<h3 id="orgd07bada"><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
|
||||
@ -866,8 +866,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge960f23" class="outline-3">
|
||||
<h3 id="orge960f23"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div id="outline-container-orge63f5bf" class="outline-3">
|
||||
<h3 id="orge63f5bf"><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.
|
||||
@ -1058,8 +1058,8 @@ know if we need to shift by 1 arrays of indices.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccd718a" class="outline-3">
|
||||
<h3 id="orgccd718a"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div id="outline-container-org4735c54" class="outline-3">
|
||||
<h3 id="org4735c54"><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.
|
||||
@ -1155,12 +1155,12 @@ output:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd86fc81" class="outline-2">
|
||||
<h2 id="orgd86fc81"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div id="outline-container-org28cb1fa" class="outline-2">
|
||||
<h2 id="org28cb1fa"><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-org710b9c8" class="outline-3">
|
||||
<h3 id="org710b9c8"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div id="outline-container-org7c611d6" class="outline-3">
|
||||
<h3 id="org7c611d6"><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>:
|
||||
@ -1350,8 +1350,8 @@ or double precision for integer and floating point numbers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62253aa" class="outline-3">
|
||||
<h3 id="org62253aa"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-orga08fafd" class="outline-3">
|
||||
<h3 id="orga08fafd"><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.
|
||||
@ -1420,8 +1420,8 @@ This section concerns API calls related to dimensioning variables.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02da2af" class="outline-4">
|
||||
<h4 id="org02da2af"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-orge37a0a5" class="outline-4">
|
||||
<h4 id="orge37a0a5"><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
|
||||
@ -1610,8 +1610,8 @@ precision (see Table above).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a84db" class="outline-4">
|
||||
<h4 id="org89a84db"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orgd1ab2cf" class="outline-4">
|
||||
<h4 id="orgd1ab2cf"><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.
|
||||
@ -1697,8 +1697,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bf405e" class="outline-3">
|
||||
<h3 id="org2bf405e"><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-org8b518d7" class="outline-3">
|
||||
<h3 id="org8b518d7"><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.
|
||||
@ -1767,8 +1767,8 @@ This section concerns API calls related to datasets.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c1ac83" class="outline-4">
|
||||
<h4 id="org5c1ac83"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org3ae77bf" class="outline-4">
|
||||
<h4 id="org3ae77bf"><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.
|
||||
@ -2087,8 +2087,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org241152f" class="outline-4">
|
||||
<h4 id="org241152f"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org69faa13" class="outline-4">
|
||||
<h4 id="org69faa13"><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>.
|
||||
@ -2174,8 +2174,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18cdf2c" class="outline-3">
|
||||
<h3 id="org18cdf2c"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div id="outline-container-org03cc372" class="outline-3">
|
||||
<h3 id="org03cc372"><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
|
||||
@ -2316,12 +2316,12 @@ For the values,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51ff3f9" class="outline-3">
|
||||
<h3 id="org51ff3f9"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-orgded557f" class="outline-3">
|
||||
<h3 id="orgded557f"><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-orge0a32e9" class="outline-4">
|
||||
<h4 id="orge0a32e9"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div id="outline-container-org66bf728" class="outline-4">
|
||||
<h4 id="org66bf728"><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.
|
||||
@ -2361,8 +2361,8 @@ This section concerns API calls related to datasets of strings.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f05111" class="outline-4">
|
||||
<h4 id="org3f05111"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org5f8e8e8" class="outline-4">
|
||||
<h4 id="org5f8e8e8"><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
|
||||
@ -2605,8 +2605,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3759ac5" class="outline-4">
|
||||
<h4 id="org3759ac5"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org1c047a0" class="outline-4">
|
||||
<h4 id="org1c047a0"><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>.
|
||||
@ -2703,12 +2703,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b95e5e" class="outline-3">
|
||||
<h3 id="org3b95e5e"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org9ff9b25" class="outline-3">
|
||||
<h3 id="org9ff9b25"><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-orge2ce8e0" class="outline-4">
|
||||
<h4 id="orge2ce8e0"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgca19a6a" class="outline-4">
|
||||
<h4 id="orgca19a6a"><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.
|
||||
@ -2748,8 +2748,8 @@ This section concerns API calls related to string attributes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge309a26" class="outline-4">
|
||||
<h4 id="orge309a26"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org954ebd7" class="outline-4">
|
||||
<h4 id="org954ebd7"><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>
|
||||
@ -2849,8 +2849,8 @@ This section concerns API calls related to string attributes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org871fdf1" class="outline-4">
|
||||
<h4 id="org871fdf1"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orgee1075e" class="outline-4">
|
||||
<h4 id="orgee1075e"><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.
|
||||
@ -2929,8 +2929,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb31e492" class="outline-2">
|
||||
<h2 id="orgb31e492"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div id="outline-container-orgce3bfbe" class="outline-2">
|
||||
<h2 id="orgce3bfbe"><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.
|
||||
@ -3064,7 +3064,7 @@ 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: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</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>
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<!-- 2021-06-18 Fri 10:32 -->
|
||||
<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="#orgbc531d0">1. HDF5 back end</a>
|
||||
<li><a href="#org02d9751">1. HDF5 back end</a>
|
||||
<ul>
|
||||
<li><a href="#orga280a11">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgd154056">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org25570c3">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org285e9eb">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#org997fd49">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org8424a2e">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org7bc5cfd">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
<li><a href="#orgc9279b6">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgb8ba53d">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org4d86a43">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org3ca21f6">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#orgdfa5307">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org523816a">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org5bc627c">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc531d0" class="outline-2">
|
||||
<h2 id="orgbc531d0"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div id="outline-container-org02d9751" class="outline-2">
|
||||
<h2 id="org02d9751"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga280a11" class="outline-3">
|
||||
<h3 id="orga280a11"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div id="outline-container-orgc9279b6" class="outline-3">
|
||||
<h3 id="orgc9279b6"><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-orgd154056" class="outline-3">
|
||||
<h3 id="orgd154056"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div id="outline-container-orgb8ba53d" class="outline-3">
|
||||
<h3 id="orgb8ba53d"><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-org25570c3" class="outline-3">
|
||||
<h3 id="org25570c3"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div id="outline-container-org4d86a43" class="outline-3">
|
||||
<h3 id="org4d86a43"><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-org285e9eb" class="outline-3">
|
||||
<h3 id="org285e9eb"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-org3ca21f6" class="outline-3">
|
||||
<h3 id="org3ca21f6"><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>
|
||||
@ -566,8 +566,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org997fd49" class="outline-3">
|
||||
<h3 id="org997fd49"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-orgdfa5307" class="outline-3">
|
||||
<h3 id="orgdfa5307"><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>
|
||||
@ -696,8 +696,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8424a2e" class="outline-3">
|
||||
<h3 id="org8424a2e"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org523816a" class="outline-3">
|
||||
<h3 id="org523816a"><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>
|
||||
@ -901,8 +901,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bc5cfd" class="outline-3">
|
||||
<h3 id="org7bc5cfd"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org5bc627c" class="outline-3">
|
||||
<h3 id="org5bc627c"><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>
|
||||
@ -1029,7 +1029,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</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>
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<!-- 2021-06-18 Fri 10:32 -->
|
||||
<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="#org2f60352">1. TEXT back end</a>
|
||||
<li><a href="#org5df2bf7">1. TEXT back end</a>
|
||||
<ul>
|
||||
<li><a href="#orgadbc377">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org406ec75">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#orgb85678e">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org3b6a14f">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#orgdf2b982">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#org1c11f90">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#orgbcd69e6">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#org1eb11bb">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#org580e33a">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#orgb1e1ef6">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#orgc05a3a6">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#org61c9c70">1.12. RDM struct (hard-coded)</a>
|
||||
<li><a href="#org1cd24b8">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org139f820">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org7863df1">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org012cdb8">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#orgcfe1737">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#org484d241">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org7663768">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#orgd6629e7">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#org2934bae">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org57c9261">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#orgdca7e3f">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#org6e2e78c">1.12. RDM struct (hard-coded)</a>
|
||||
<ul>
|
||||
<li><a href="#orge44c573">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#orgc6e16dc">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#orga95c1f8">1.12.3. Free memory</a></li>
|
||||
<li><a href="#org8cd6e50">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org7aabc1f">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org0939f7b">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#orga1439ec">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#orgc7c9138">1.12.3. Free memory</a></li>
|
||||
<li><a href="#orga2692fa">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org5c7cfbe">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-org2f60352" class="outline-2">
|
||||
<h2 id="org2f60352"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div id="outline-container-org5df2bf7" class="outline-2">
|
||||
<h2 id="org5df2bf7"><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-orgadbc377" class="outline-3">
|
||||
<h3 id="orgadbc377"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div id="outline-container-org1cd24b8" class="outline-3">
|
||||
<h3 id="org1cd24b8"><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-org406ec75" class="outline-3">
|
||||
<h3 id="org406ec75"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div id="outline-container-org139f820" class="outline-3">
|
||||
<h3 id="org139f820"><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-orgb85678e" class="outline-3">
|
||||
<h3 id="orgb85678e"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div id="outline-container-org7863df1" class="outline-3">
|
||||
<h3 id="org7863df1"><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-org3b6a14f" class="outline-3">
|
||||
<h3 id="org3b6a14f"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div id="outline-container-org012cdb8" class="outline-3">
|
||||
<h3 id="org012cdb8"><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-orgdf2b982" class="outline-3">
|
||||
<h3 id="orgdf2b982"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div id="outline-container-orgcfe1737" class="outline-3">
|
||||
<h3 id="orgcfe1737"><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-org1c11f90" class="outline-3">
|
||||
<h3 id="org1c11f90"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div id="outline-container-org484d241" class="outline-3">
|
||||
<h3 id="org484d241"><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-orgbcd69e6" class="outline-3">
|
||||
<h3 id="orgbcd69e6"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div id="outline-container-org7663768" class="outline-3">
|
||||
<h3 id="org7663768"><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-org1eb11bb" class="outline-3">
|
||||
<h3 id="org1eb11bb"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div id="outline-container-orgd6629e7" class="outline-3">
|
||||
<h3 id="orgd6629e7"><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-org580e33a" class="outline-3">
|
||||
<h3 id="org580e33a"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div id="outline-container-org2934bae" class="outline-3">
|
||||
<h3 id="org2934bae"><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-orgb1e1ef6" class="outline-3">
|
||||
<h3 id="orgb1e1ef6"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div id="outline-container-org57c9261" class="outline-3">
|
||||
<h3 id="org57c9261"><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-orgc05a3a6" class="outline-3">
|
||||
<h3 id="orgc05a3a6"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div id="outline-container-orgdca7e3f" class="outline-3">
|
||||
<h3 id="orgdca7e3f"><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-org61c9c70" class="outline-3">
|
||||
<h3 id="org61c9c70"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div id="outline-container-org6e2e78c" class="outline-3">
|
||||
<h3 id="org6e2e78c"><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-orge44c573" class="outline-4">
|
||||
<h4 id="orge44c573"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div id="outline-container-org0939f7b" class="outline-4">
|
||||
<h4 id="org0939f7b"><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-orgc6e16dc" class="outline-4">
|
||||
<h4 id="orgc6e16dc"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div id="outline-container-orga1439ec" class="outline-4">
|
||||
<h4 id="orga1439ec"><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-orga95c1f8" class="outline-4">
|
||||
<h4 id="orga95c1f8"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div id="outline-container-orgc7c9138" class="outline-4">
|
||||
<h4 id="orgc7c9138"><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-org8cd6e50" class="outline-4">
|
||||
<h4 id="org8cd6e50"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-orga2692fa" class="outline-4">
|
||||
<h4 id="orga2692fa"><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-org7aabc1f" class="outline-4">
|
||||
<h4 id="org7aabc1f"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-org5c7cfbe" class="outline-4">
|
||||
<h4 id="org5c7cfbe"><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: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
128
trex.html
128
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>
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<!-- 2021-06-18 Fri 10:32 -->
|
||||
<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="#orge32abe7">1. Metadata</a></li>
|
||||
<li><a href="#orge148b79">2. Electron</a></li>
|
||||
<li><a href="#org5ad181f">3. Nucleus</a></li>
|
||||
<li><a href="#org5dbf506">4. <span class="todo TODO">TODO</span> Effective core potentials</a></li>
|
||||
<li><a href="#org4cf314f">5. Basis set</a></li>
|
||||
<li><a href="#org09b57c5">6. Atomic orbitals</a>
|
||||
<li><a href="#org29000bf">1. Metadata</a></li>
|
||||
<li><a href="#org8b6343b">2. Electron</a></li>
|
||||
<li><a href="#orge383778">3. Nucleus</a></li>
|
||||
<li><a href="#orgc6214ce">4. <span class="todo TODO">TODO</span> Effective core potentials</a></li>
|
||||
<li><a href="#org0208906">5. Basis set</a></li>
|
||||
<li><a href="#org5c9f039">6. Atomic orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#ao_one_e">6.1. One-electron integrals</a></li>
|
||||
<li><a href="#ao_two_e">6.2. Two-electron integrals</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc4b353">7. Molecular orbitals</a>
|
||||
<li><a href="#orga429ccf">7. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org45b638d">7.1. One-electron integrals</a></li>
|
||||
<li><a href="#org2627250">7.2. Two-electron integrals</a></li>
|
||||
<li><a href="#orgd3a2212">7.1. One-electron integrals</a></li>
|
||||
<li><a href="#org8741005">7.2. Two-electron integrals</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c4025f">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#orgfd8e1a8">9. <span class="todo TODO">TODO</span> Reduced density matrices</a></li>
|
||||
<li><a href="#org6357806">10. Appendix</a>
|
||||
<li><a href="#orgd90cd77">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#org9f3af1a">9. <span class="todo TODO">TODO</span> Reduced density matrices</a></li>
|
||||
<li><a href="#orgdbe1b68">10. Appendix</a>
|
||||
<ul>
|
||||
<li><a href="#orgac52743">10.1. Python script from table to json</a></li>
|
||||
<li><a href="#org7c3f657">10.1. Python script from table to json</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ arrays are 0-base. Hence, we introduce the <code>index</code> type which is an
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge32abe7" class="outline-2">
|
||||
<h2 id="orge32abe7"><span class="section-number-2">1</span> Metadata</h2>
|
||||
<div id="outline-container-org29000bf" class="outline-2">
|
||||
<h2 id="org29000bf"><span class="section-number-2">1</span> Metadata</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
As we expect our files to be archived in open-data repositories, we
|
||||
@ -390,7 +390,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="org97241fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9644f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -442,15 +442,15 @@ authors of the file, and a textual description.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge148b79" class="outline-2">
|
||||
<h2 id="orge148b79"><span class="section-number-2">2</span> Electron</h2>
|
||||
<div id="outline-container-org8b6343b" class="outline-2">
|
||||
<h2 id="org8b6343b"><span class="section-number-2">2</span> Electron</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="org00d9f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc980d05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -481,15 +481,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ad181f" class="outline-2">
|
||||
<h2 id="org5ad181f"><span class="section-number-2">3</span> Nucleus</h2>
|
||||
<div id="outline-container-orge383778" class="outline-2">
|
||||
<h2 id="orge383778"><span class="section-number-2">3</span> Nucleus</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="orgd12dc77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96e36a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -541,8 +541,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dbf506" class="outline-2">
|
||||
<h2 id="org5dbf506"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials</h2>
|
||||
<div id="outline-container-orgc6214ce" class="outline-2">
|
||||
<h2 id="orgc6214ce"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
An effective core potential (ECP) \(V_A^{\text{pp}}\) replacing the
|
||||
@ -587,7 +587,7 @@ letters are parameters.
|
||||
<li>\(\hat{V}_\text{ecp,nl} = \sum_A \hat{V}_A^{\text{nl}}\) : non-local component</li>
|
||||
</ul>
|
||||
|
||||
<table id="org91446fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5039d5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -688,8 +688,8 @@ letters are parameters.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf314f" class="outline-2">
|
||||
<h2 id="org4cf314f"><span class="section-number-2">5</span> Basis set</h2>
|
||||
<div id="outline-container-org0208906" class="outline-2">
|
||||
<h2 id="org0208906"><span class="section-number-2">5</span> Basis set</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
We consider here basis functions centered on nuclei. Hence, we enable
|
||||
@ -742,7 +742,7 @@ 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="org844859f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ac1719" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -822,7 +822,7 @@ All the basis set parameters are stored in one-dimensional arrays:
|
||||
<td class="org-left"><code>exponent</code></td>
|
||||
<td class="org-left"><code>float</code></td>
|
||||
<td class="org-left"><code>(basis.prim_num)</code></td>
|
||||
<td class="org-left">Exponents of the primitives ($γ<sub>ks</sub>)</td>
|
||||
<td class="org-left">Exponents of the primitives (\(\gamma_{ks}\))</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
@ -903,8 +903,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09b57c5" class="outline-2">
|
||||
<h2 id="org09b57c5"><span class="section-number-2">6</span> Atomic orbitals</h2>
|
||||
<div id="outline-container-org5c9f039" class="outline-2">
|
||||
<h2 id="org5c9f039"><span class="section-number-2">6</span> Atomic orbitals</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -952,13 +952,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#org4cf314f">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org0208906">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="org307d91a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2c7b59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1002,8 +1002,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0873fee" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org0873fee"></a><span class="section-number-3">6.1</span> One-electron integrals</h3>
|
||||
<div id="outline-container-org3935b6a" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org3935b6a"></a><span class="section-number-3">6.1</span> One-electron integrals</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}}
|
||||
@ -1021,7 +1021,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org4904f06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb66a29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1059,14 +1059,14 @@ over atomic orbitals.
|
||||
<td class="org-left"><code>ecp_local</code></td>
|
||||
<td class="org-left"><code>float</code></td>
|
||||
<td class="org-left"><code>(ao.num, ao.num)</code></td>
|
||||
<td class="org-left">\(\langle p \vert \hat{V}_{\text{ecp,l} \vert q \rangle\)</td>
|
||||
<td class="org-left">\(\langle p \vert \hat{V}_{\text{ecp,l}} \vert q \rangle\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ecp_non_local</code></td>
|
||||
<td class="org-left"><code>float</code></td>
|
||||
<td class="org-left"><code>(ao.num, ao.num)</code></td>
|
||||
<td class="org-left">\(\langle p \vert \hat{V}_{\text{ecp,nl} \vert q \rangle\)</td>
|
||||
<td class="org-left">\(\langle p \vert \hat{V}_{\text{ecp,nl}} \vert q \rangle\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
@ -1080,8 +1080,8 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge47a1be" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="orge47a1be"></a><span class="section-number-3">6.2</span> Two-electron integrals</h3>
|
||||
<div id="outline-container-org8b9ca92" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org8b9ca92"></a><span class="section-number-3">6.2</span> Two-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-ao_two_e">
|
||||
<p>
|
||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||
@ -1102,7 +1102,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="orgd20ab11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66dd202" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1134,10 +1134,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc4b353" class="outline-2">
|
||||
<h2 id="orgfc4b353"><span class="section-number-2">7</span> Molecular orbitals</h2>
|
||||
<div id="outline-container-orga429ccf" class="outline-2">
|
||||
<h2 id="orga429ccf"><span class="section-number-2">7</span> Molecular orbitals</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="org198591e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9c3f0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1195,8 +1195,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45b638d" class="outline-3">
|
||||
<h3 id="org45b638d"><span class="section-number-3">7.1</span> One-electron integrals</h3>
|
||||
<div id="outline-container-orgd3a2212" class="outline-3">
|
||||
<h3 id="orgd3a2212"><span class="section-number-3">7.1</span> One-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1204,7 +1204,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org80c6f81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org18bac62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1242,14 +1242,14 @@ the basis of molecular orbitals.
|
||||
<td class="org-left"><code>ecp_local</code></td>
|
||||
<td class="org-left"><code>float</code></td>
|
||||
<td class="org-left"><code>(mo.num, mo.num)</code></td>
|
||||
<td class="org-left">\(\langle i \vert \hat{V}_{\text{ecp,l} \vert j \rangle\)</td>
|
||||
<td class="org-left">\(\langle i \vert \hat{V}_{\text{ecp,l}} \vert j \rangle\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ecp_non_local</code></td>
|
||||
<td class="org-left"><code>float</code></td>
|
||||
<td class="org-left"><code>(mo.num, mo.num)</code></td>
|
||||
<td class="org-left">\(\langle i \vert \hat{V}_{\text{ecp,nl} \vert j \rangle\)</td>
|
||||
<td class="org-left">\(\langle i \vert \hat{V}_{\text{ecp,nl}} \vert j \rangle\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
@ -1263,8 +1263,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2627250" class="outline-3">
|
||||
<h3 id="org2627250"><span class="section-number-3">7.2</span> Two-electron integrals</h3>
|
||||
<div id="outline-container-org8741005" class="outline-3">
|
||||
<h3 id="org8741005"><span class="section-number-3">7.2</span> Two-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-7-2">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1272,7 +1272,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org4299ba0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ec450b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1304,13 +1304,13 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c4025f" class="outline-2">
|
||||
<h2 id="org5c4025f"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
<div id="outline-container-orgd90cd77" class="outline-2">
|
||||
<h2 id="orgd90cd77"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
</div>
|
||||
<div id="outline-container-orgfd8e1a8" class="outline-2">
|
||||
<h2 id="orgfd8e1a8"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices</h2>
|
||||
<div id="outline-container-org9f3af1a" class="outline-2">
|
||||
<h2 id="org9f3af1a"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<table id="org2b33d2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb56d4d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1349,15 +1349,15 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6357806" class="outline-2">
|
||||
<h2 id="org6357806"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div id="outline-container-orgdbe1b68" class="outline-2">
|
||||
<h2 id="orgdbe1b68"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
</div>
|
||||
<div id="outline-container-orgac52743" class="outline-3">
|
||||
<h3 id="orgac52743"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div id="outline-container-org7c3f657" class="outline-3">
|
||||
<h3 id="org7c3f657"><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="org6a85579"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<pre class="src src-python" id="org222fe84"><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
|
||||
@ -1416,7 +1416,7 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:32</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