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16
README.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<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>
@ -180,12 +180,6 @@
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
@ -328,9 +322,9 @@ for the JavaScript code in this tag.
<p>
The ultimate goal of the TREXIO library is to provide a high-performance
implementation of basic I/O functionality for users within and beyond
the TREX-CoE.
The TREXIO library defines a standard format for storing wave functions,
together with an C-compatible API such that it can be easily used in any
programming language.
</p>
@ -349,7 +343,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

16
Sparse.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>&lrm;</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="#org1718c99">1. Text back end</a></li>
<li><a href="#orga842f91">2. HDF5 Back end</a></li>
<li><a href="#orgae20282">1. Text back end</a></li>
<li><a href="#orgab061bc">2. HDF5 Back end</a></li>
</ul>
</div>
</div>
@ -241,8 +241,8 @@ for the JavaScript code in this tag.
See templator<sub>front.org</sub>
</p>
<div id="outline-container-org1718c99" class="outline-2">
<h2 id="org1718c99"><span class="section-number-2">1</span> Text back end</h2>
<div id="outline-container-orgae20282" class="outline-2">
<h2 id="orgae20282"><span class="section-number-2">1</span> Text back end</h2>
<div class="outline-text-2" id="text-1">
<p>
As the size of the dataset should be extensible, the simplest
@ -256,8 +256,8 @@ The offset can be used with <code>fseek(69L*offset, SEEK_SET)</code>
</div>
</div>
<div id="outline-container-orga842f91" class="outline-2">
<h2 id="orga842f91"><span class="section-number-2">2</span> HDF5 Back end</h2>
<div id="outline-container-orgab061bc" class="outline-2">
<h2 id="orgab061bc"><span class="section-number-2">2</span> HDF5 Back end</h2>
<div class="outline-text-2" id="text-2">
<p>
We need to declare the number of rows of the dataset as
@ -278,7 +278,7 @@ If the offset+num &gt; nmax, we need to extend the dataset.
</div>
</div>
<div id="postamble" class="status">
<p class="date">Created: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

16
index.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<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>
@ -180,12 +180,6 @@
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
@ -328,9 +322,9 @@ for the JavaScript code in this tag.
<p>
The ultimate goal of the TREXIO library is to provide a high-performance
implementation of basic I/O functionality for users within and beyond
the TREX-CoE.
The TREXIO library defines a standard format for storing wave functions,
together with an C-compatible API such that it can be easily used in any
programming language.
</p>
@ -349,7 +343,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

386
templator_front.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<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>
@ -180,12 +180,6 @@
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
@ -339,125 +333,125 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org96aa0b5">1. Coding conventions</a>
<li><a href="#org016ab3c">1. Coding conventions</a>
<ul>
<li><a href="#orgd7fb0be">1.1. Memory allocation</a></li>
<li><a href="#org3b4ac2c">1.1. Memory allocation</a></li>
</ul>
</li>
<li><a href="#orgff082ef">2. Front end</a>
<li><a href="#orgfa622ec">2. Front end</a>
<ul>
<li><a href="#org0bfddec">2.1. Error handling</a>
<li><a href="#org5901ebb">2.1. Error handling</a>
<ul>
<li><a href="#org2aa65b8">2.1.1. Decoding errors</a>
<li><a href="#orgf0386cd">2.1.1. Decoding errors</a>
<ul>
<li><a href="#org00f6a49">2.1.1.1. C source code</a></li>
<li><a href="#org09fcfd5">2.1.1.2. Fortran interface</a></li>
<li><a href="#org57fe9b1">2.1.1.3. Python interface</a></li>
<li><a href="#orgc0b0325">2.1.1.1. C source code</a></li>
<li><a href="#orgbe7e070">2.1.1.2. Fortran interface</a></li>
<li><a href="#orga6a6e58">2.1.1.3. Python interface</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgf998ad1">2.2. Back ends</a>
<li><a href="#orgf6e81ac">2.2. Back ends</a>
<ul>
<li><a href="#org873e681">2.2.1. C</a></li>
<li><a href="#orgbbc158c">2.2.2. Fortran</a></li>
<li><a href="#org58cfe2a">2.2.3. Python</a></li>
<li><a href="#orgb92c460">2.2.1. C</a></li>
<li><a href="#org423fada">2.2.2. Fortran</a></li>
<li><a href="#orgc522b3d">2.2.3. Python</a></li>
</ul>
</li>
<li><a href="#orgde6b7e2">2.3. Read/write behavior</a></li>
<li><a href="#org3fb9ccc">2.4. TREXIO file type</a>
<li><a href="#org7b22af9">2.3. Read/write behavior</a></li>
<li><a href="#org790af0c">2.4. TREXIO file type</a>
<ul>
<li><a href="#org7411cbd">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
<li><a href="#orgbef5b30">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
</ul>
</li>
<li><a href="#org7abd4e9">2.5. Polymorphism of the file handle</a></li>
<li><a href="#org1687cde">2.6. File opening</a>
<li><a href="#orgfc9fee4">2.5. Polymorphism of the file handle</a></li>
<li><a href="#org1c0a473">2.6. File opening</a>
<ul>
<li><a href="#orgd1450ef">2.6.1. C</a></li>
<li><a href="#org35d7f8b">2.6.2. Fortran</a></li>
<li><a href="#org791ccd1">2.6.3. Python</a></li>
<li><a href="#orgb548131">2.6.4. Zero-based versus one-based arrays of indices</a></li>
<li><a href="#orgfc36b9c">2.6.1. C</a></li>
<li><a href="#org61c6d35">2.6.2. Fortran</a></li>
<li><a href="#org8749c9e">2.6.3. Python</a></li>
<li><a href="#org711bcbe">2.6.4. Zero-based versus one-based arrays of indices</a></li>
</ul>
</li>
<li><a href="#org5c9f818">2.7. File closing</a>
<li><a href="#org5e24e07">2.7. File closing</a>
<ul>
<li><a href="#orgad3a513">2.7.1. C</a></li>
<li><a href="#org80398ce">2.7.2. Fortran</a></li>
<li><a href="#org11f7912">2.7.3. Python</a></li>
<li><a href="#org1384b33">2.7.1. C</a></li>
<li><a href="#org0f6c0bd">2.7.2. Fortran</a></li>
<li><a href="#org2079c5f">2.7.3. Python</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgd73ec22">3. Templates for front end</a>
<li><a href="#org2c8caae">3. Templates for front end</a>
<ul>
<li><a href="#orgc7a3581">3.1. Description</a></li>
<li><a href="#orgb38443a">3.2. Templates for front end has/read/write a single numerical attribute</a>
<li><a href="#orgaa20ebb">3.1. Description</a></li>
<li><a href="#org5c694b6">3.2. Templates for front end has/read/write a single numerical attribute</a>
<ul>
<li><a href="#org21f9c07">3.2.1. Introduction</a></li>
<li><a href="#orgaa38a39">3.2.2. C templates for front end</a>
<li><a href="#org8dceeea">3.2.1. Introduction</a></li>
<li><a href="#orgadff54e">3.2.2. C templates for front end</a>
<ul>
<li><a href="#org7456289">3.2.2.1. Function declarations</a></li>
<li><a href="#orge094e8f">3.2.2.2. Source code for double precision functions</a></li>
<li><a href="#org227d50e">3.2.2.3. Source code for single precision functions</a></li>
<li><a href="#orgdc8ef91">3.2.2.4. Source code for default functions</a></li>
<li><a href="#org438cfaa">3.2.2.1. Function declarations</a></li>
<li><a href="#org05a6089">3.2.2.2. Source code for double precision functions</a></li>
<li><a href="#org8a0475f">3.2.2.3. Source code for single precision functions</a></li>
<li><a href="#org863bee4">3.2.2.4. Source code for default functions</a></li>
</ul>
</li>
<li><a href="#org2e0d43b">3.2.3. Fortran templates for front end</a></li>
<li><a href="#org77d71df">3.2.4. Python templates for front end</a></li>
<li><a href="#orgfcdc5ff">3.2.3. Fortran templates for front end</a></li>
<li><a href="#org1ec4f6a">3.2.4. Python templates for front end</a></li>
</ul>
</li>
<li><a href="#org0d45198">3.3. Templates for front end has/read/write a dataset of numerical data</a>
<li><a href="#orgfeef584">3.3. Templates for front end has/read/write a dataset of numerical data</a>
<ul>
<li><a href="#org4e11102">3.3.1. Introduction</a></li>
<li><a href="#org23aa39a">3.3.2. C templates for front end</a>
<li><a href="#org6f6f410">3.3.1. Introduction</a></li>
<li><a href="#orge39a70e">3.3.2. C templates for front end</a>
<ul>
<li><a href="#org6071dd0">3.3.2.1. Function declarations</a></li>
<li><a href="#org5304f63">3.3.2.2. Source code for double precision functions</a></li>
<li><a href="#orgcfe3d74">3.3.2.3. Source code for single precision functions</a></li>
<li><a href="#org8dc6718">3.3.2.4. Source code for memory-safe functions</a></li>
<li><a href="#org93dac65">3.3.2.5. Source code for default functions</a></li>
<li><a href="#orge633319">3.3.2.1. Function declarations</a></li>
<li><a href="#org8a61c74">3.3.2.2. Source code for double precision functions</a></li>
<li><a href="#orgf4310ea">3.3.2.3. Source code for single precision functions</a></li>
<li><a href="#orgcf0ab41">3.3.2.4. Source code for memory-safe functions</a></li>
<li><a href="#orgc6b531d">3.3.2.5. Source code for default functions</a></li>
</ul>
</li>
<li><a href="#orgeb1ffac">3.3.3. Fortran templates for front end</a></li>
<li><a href="#org14e75ad">3.3.4. Python templates for front end</a></li>
<li><a href="#org09b59e5">3.3.3. Fortran templates for front end</a></li>
<li><a href="#orgefc7175">3.3.4. Python templates for front end</a></li>
</ul>
</li>
<li><a href="#orga7ea41f">3.4. Sparse data structures</a></li>
<li><a href="#org86b1f02">3.5. Templates for front end has/read/write a dataset of strings</a>
<li><a href="#org70a3c31">3.4. Sparse data structures</a></li>
<li><a href="#org40440e7">3.5. Templates for front end has/read/write a dataset of strings</a>
<ul>
<li><a href="#orgfacd53e">3.5.1. Introduction</a></li>
<li><a href="#orgd3a6192">3.5.2. C templates for front end</a>
<li><a href="#org6de4188">3.5.1. Introduction</a></li>
<li><a href="#orga7a4e78">3.5.2. C templates for front end</a>
<ul>
<li><a href="#org30ca2fb">3.5.2.1. Function declarations</a></li>
<li><a href="#org03f9d73">3.5.2.2. Source code for default functions</a></li>
<li><a href="#org2d640b7">3.5.2.1. Function declarations</a></li>
<li><a href="#orgfbc35f6">3.5.2.2. Source code for default functions</a></li>
</ul>
</li>
<li><a href="#org6ea4552">3.5.3. Fortran templates for front end</a></li>
<li><a href="#org0a85efc">3.5.4. Python templates for front end</a></li>
<li><a href="#org74d2288">3.5.3. Fortran templates for front end</a></li>
<li><a href="#org6a65d7f">3.5.4. Python templates for front end</a></li>
</ul>
</li>
<li><a href="#org899f73b">3.6. Templates for front end has/read/write a single string attribute</a>
<li><a href="#org2a0bca8">3.6. Templates for front end has/read/write a single string attribute</a>
<ul>
<li><a href="#org806211b">3.6.1. Introduction</a></li>
<li><a href="#org6f1b117">3.6.2. C templates for front end</a>
<li><a href="#orgab5277d">3.6.1. Introduction</a></li>
<li><a href="#org833bd14">3.6.2. C templates for front end</a>
<ul>
<li><a href="#org6a492df">3.6.2.1. Function declarations</a></li>
<li><a href="#orgb3b673f">3.6.2.2. Source code for default functions</a></li>
<li><a href="#org54a12b6">3.6.2.1. Function declarations</a></li>
<li><a href="#orga7fd83b">3.6.2.2. Source code for default functions</a></li>
</ul>
</li>
<li><a href="#org1ede783">3.6.3. Fortran templates for front end</a></li>
<li><a href="#orgb3769a3">3.6.4. Python templates for front end</a></li>
<li><a href="#org16478b4">3.6.3. Fortran templates for front end</a></li>
<li><a href="#orga592fe9">3.6.4. Python templates for front end</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org36986cb">4. Fortran helper/wrapper functions</a></li>
<li><a href="#orge27e861">4. Fortran helper/wrapper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-org96aa0b5" class="outline-2">
<h2 id="org96aa0b5"><span class="section-number-2">1</span> Coding conventions</h2>
<div id="outline-container-org016ab3c" class="outline-2">
<h2 id="org016ab3c"><span class="section-number-2">1</span> Coding conventions</h2>
<div class="outline-text-2" id="text-1">
<ul class="org-ul">
<li>integer types will be defined using types given in <code>stdint.h</code></li>
@ -472,8 +466,8 @@ for the JavaScript code in this tag.
</ul>
</div>
<div id="outline-container-orgd7fb0be" class="outline-3">
<h3 id="orgd7fb0be"><span class="section-number-3">1.1</span> Memory allocation</h3>
<div id="outline-container-org3b4ac2c" class="outline-3">
<h3 id="org3b4ac2c"><span class="section-number-3">1.1</span> Memory allocation</h3>
<div class="outline-text-3" id="text-1-1">
<p>
Memory allocation of structures can be facilitated by using the
@ -508,8 +502,8 @@ The maximum string size for the filenames is 4096 characters.
</div>
</div>
<div id="outline-container-orgff082ef" class="outline-2">
<h2 id="orgff082ef"><span class="section-number-2">2</span> Front end</h2>
<div id="outline-container-orgfa622ec" class="outline-2">
<h2 id="orgfa622ec"><span class="section-number-2">2</span> Front end</h2>
<div class="outline-text-2" id="text-2">
<p>
All calls to TREXIO are thread-safe.
@ -517,10 +511,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
</p>
</div>
<div id="outline-container-org0bfddec" class="outline-3">
<h3 id="org0bfddec"><span class="section-number-3">2.1</span> Error handling</h3>
<div id="outline-container-org5901ebb" class="outline-3">
<h3 id="org5901ebb"><span class="section-number-3">2.1</span> Error handling</h3>
<div class="outline-text-3" id="text-2-1">
<table id="orgbf5a3c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgb9049e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -742,8 +736,8 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
</div>
</div>
<div id="outline-container-org2aa65b8" class="outline-4">
<h4 id="org2aa65b8"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
<div id="outline-container-orgf0386cd" class="outline-4">
<h4 id="orgf0386cd"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
<div class="outline-text-4" id="text-2-1-1">
<p>
The <code>trexio_string_of_error</code> converts an exit code into a string. The
@ -766,8 +760,8 @@ The text strings are extracted from the previous table.
</p>
</div>
<div id="outline-container-org00f6a49" class="outline-5">
<h5 id="org00f6a49"><span class="section-number-5">2.1.1.1</span> C source code</h5>
<div id="outline-container-orgc0b0325" class="outline-5">
<h5 id="orgc0b0325"><span class="section-number-5">2.1.1.1</span> C source code</h5>
<div class="outline-text-5" id="text-2-1-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>*
@ -872,8 +866,8 @@ The text strings are extracted from the previous table.
</div>
</div>
<div id="outline-container-org09fcfd5" class="outline-5">
<h5 id="org09fcfd5"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
<div id="outline-container-orgbe7e070" class="outline-5">
<h5 id="orgbe7e070"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
<div class="outline-text-5" id="text-2-1-1-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
@ -889,8 +883,8 @@ The text strings are extracted from the previous table.
</div>
</div>
<div id="outline-container-org57fe9b1" class="outline-5">
<h5 id="org57fe9b1"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
<div id="outline-container-orga6a6e58" class="outline-5">
<h5 id="orga6a6e58"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
<div class="outline-text-5" id="text-2-1-1-3">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">Error</span>(<span style="color: #228b22;">Exception</span>):
@ -929,8 +923,8 @@ The text strings are extracted from the previous table.
</div>
</div>
<div id="outline-container-orgf998ad1" class="outline-3">
<h3 id="orgf998ad1"><span class="section-number-3">2.2</span> Back ends</h3>
<div id="outline-container-orgf6e81ac" class="outline-3">
<h3 id="orgf6e81ac"><span class="section-number-3">2.2</span> Back ends</h3>
<div class="outline-text-3" id="text-2-2">
<p>
TREXIO has several back ends:
@ -954,8 +948,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
</p>
</div>
<div id="outline-container-org873e681" class="outline-4">
<h4 id="org873e681"><span class="section-number-4">2.2.1</span> C</h4>
<div id="outline-container-orgb92c460" class="outline-4">
<h4 id="orgb92c460"><span class="section-number-4">2.2.1</span> C</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">back_end_t</span>;
@ -971,8 +965,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
</div>
</div>
<div id="outline-container-orgbbc158c" class="outline-4">
<h4 id="orgbbc158c"><span class="section-number-4">2.2.2</span> Fortran</h4>
<div id="outline-container-org423fada" class="outline-4">
<h4 id="org423fada"><span class="section-number-4">2.2.2</span> Fortran</h4>
<div class="outline-text-4" id="text-2-2-2">
<div class="org-src-container">
<pre class="src src-f90"> <span style="color: #228b22;">integer</span>(trexio_backend), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> TREXIO_HDF5 = 0</span>
@ -984,8 +978,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
</div>
</div>
<div id="outline-container-org58cfe2a" class="outline-4">
<h4 id="org58cfe2a"><span class="section-number-4">2.2.3</span> Python</h4>
<div id="outline-container-orgc522b3d" class="outline-4">
<h4 id="orgc522b3d"><span class="section-number-4">2.2.3</span> Python</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-python"># <span style="color: #b22222;">define TREXIO back ends</span>
@ -999,8 +993,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
</div>
</div>
<div id="outline-container-orgde6b7e2" class="outline-3">
<h3 id="orgde6b7e2"><span class="section-number-3">2.3</span> Read/write behavior</h3>
<div id="outline-container-org7b22af9" class="outline-3">
<h3 id="org7b22af9"><span class="section-number-3">2.3</span> Read/write behavior</h3>
<div class="outline-text-3" id="text-2-3">
<p>
Every time a reading function is called, the data is read from the
@ -1028,8 +1022,8 @@ concurrent programs, the behavior is not specified.
</p>
</div>
</div>
<div id="outline-container-org3fb9ccc" class="outline-3">
<h3 id="org3fb9ccc"><span class="section-number-3">2.4</span> TREXIO file type</h3>
<div id="outline-container-org790af0c" class="outline-3">
<h3 id="org790af0c"><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
@ -1063,8 +1057,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
</div>
</div>
<div id="outline-container-org7411cbd" class="outline-4">
<h4 id="org7411cbd"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
<div id="outline-container-orgbef5b30" class="outline-4">
<h4 id="orgbef5b30"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
<div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">File</span>:
@ -1137,8 +1131,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
</div>
</div>
<div id="outline-container-org7abd4e9" class="outline-3">
<h3 id="org7abd4e9"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
<div id="outline-container-orgfc9fee4" class="outline-3">
<h3 id="orgfc9fee4"><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
@ -1157,8 +1151,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org1687cde" class="outline-3">
<h3 id="org1687cde"><span class="section-number-3">2.6</span> File opening</h3>
<div id="outline-container-org1c0a473" class="outline-3">
<h3 id="org1c0a473"><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.
@ -1197,8 +1191,8 @@ renaming the <code>.txt</code> data files.
</p>
</div>
<div id="outline-container-orgd1450ef" class="outline-4">
<h4 id="orgd1450ef"><span class="section-number-4">2.6.1</span> C</h4>
<div id="outline-container-orgfc36b9c" class="outline-4">
<h4 id="orgfc36b9c"><span class="section-number-4">2.6.1</span> C</h4>
<div class="outline-text-4" id="text-2-6-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_t</span>*
@ -1365,8 +1359,8 @@ renaming the <code>.txt</code> data files.
</div>
</div>
<div id="outline-container-org35d7f8b" class="outline-4">
<h4 id="org35d7f8b"><span class="section-number-4">2.6.2</span> Fortran</h4>
<div id="outline-container-org61c6d35" class="outline-4">
<h4 id="org61c6d35"><span class="section-number-4">2.6.2</span> Fortran</h4>
<div class="outline-text-4" id="text-2-6-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
@ -1384,8 +1378,8 @@ renaming the <code>.txt</code> data files.
</div>
</div>
<div id="outline-container-org791ccd1" class="outline-4">
<h4 id="org791ccd1"><span class="section-number-4">2.6.3</span> Python</h4>
<div id="outline-container-org8749c9e" class="outline-4">
<h4 id="org8749c9e"><span class="section-number-4">2.6.3</span> Python</h4>
<div class="outline-text-4" id="text-2-6-3">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">open</span>(file_name: <span style="color: #483d8b;">str</span>, mode: <span style="color: #483d8b;">str</span>, back_end: <span style="color: #483d8b;">int</span>):
@ -1433,8 +1427,8 @@ renaming the <code>.txt</code> data files.
</div>
</div>
<div id="outline-container-orgb548131" class="outline-4">
<h4 id="orgb548131"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
<div id="outline-container-org711bcbe" class="outline-4">
<h4 id="org711bcbe"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
<div class="outline-text-4" id="text-2-6-4">
<p>
Because arrays are zero-based in Fortran, we need to set a flag to
@ -1467,8 +1461,8 @@ know if we need to shift by 1 arrays of indices.
</div>
</div>
<div id="outline-container-org5c9f818" class="outline-3">
<h3 id="org5c9f818"><span class="section-number-3">2.7</span> File closing</h3>
<div id="outline-container-org5e24e07" class="outline-3">
<h3 id="org5e24e07"><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.
@ -1485,8 +1479,8 @@ output:
</p>
</div>
<div id="outline-container-orgad3a513" class="outline-4">
<h4 id="orgad3a513"><span class="section-number-4">2.7.1</span> C</h4>
<div id="outline-container-org1384b33" class="outline-4">
<h4 id="org1384b33"><span class="section-number-4">2.7.1</span> C</h4>
<div class="outline-text-4" id="text-2-7-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1557,8 +1551,8 @@ output:
</div>
</div>
<div id="outline-container-org80398ce" class="outline-4">
<h4 id="org80398ce"><span class="section-number-4">2.7.2</span> Fortran</h4>
<div id="outline-container-org0f6c0bd" class="outline-4">
<h4 id="org0f6c0bd"><span class="section-number-4">2.7.2</span> Fortran</h4>
<div class="outline-text-4" id="text-2-7-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
@ -1572,8 +1566,8 @@ output:
</div>
</div>
<div id="outline-container-org11f7912" class="outline-4">
<h4 id="org11f7912"><span class="section-number-4">2.7.3</span> Python</h4>
<div id="outline-container-org2079c5f" class="outline-4">
<h4 id="org2079c5f"><span class="section-number-4">2.7.3</span> Python</h4>
<div class="outline-text-4" id="text-2-7-3">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">close</span>(trexio_file):
@ -1595,12 +1589,12 @@ output:
</div>
</div>
<div id="outline-container-orgd73ec22" class="outline-2">
<h2 id="orgd73ec22"><span class="section-number-2">3</span> Templates for front end</h2>
<div id="outline-container-org2c8caae" class="outline-2">
<h2 id="org2c8caae"><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-orgc7a3581" class="outline-3">
<h3 id="orgc7a3581"><span class="section-number-3">3.1</span> Description</h3>
<div id="outline-container-orgaa20ebb" class="outline-3">
<h3 id="orgaa20ebb"><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>:
@ -1821,12 +1815,12 @@ value will result in <code>TREXIO_INVALID_ARG_2</code> exit code.
</div>
</div>
<div id="outline-container-orgb38443a" class="outline-3">
<h3 id="orgb38443a"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
<div id="outline-container-org5c694b6" class="outline-3">
<h3 id="org5c694b6"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
<div class="outline-text-3" id="text-3-2">
</div>
<div id="outline-container-org21f9c07" class="outline-4">
<h4 id="org21f9c07"><span class="section-number-4">3.2.1</span> Introduction</h4>
<div id="outline-container-org8dceeea" class="outline-4">
<h4 id="org8dceeea"><span class="section-number-4">3.2.1</span> Introduction</h4>
<div class="outline-text-4" id="text-3-2-1">
<p>
This section concerns API calls related to numerical attributes,
@ -1897,8 +1891,8 @@ namely single value of int/float types.
</div>
</div>
<div id="outline-container-orgaa38a39" class="outline-4">
<h4 id="orgaa38a39"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
<div id="outline-container-orgadff54e" class="outline-4">
<h4 id="orgadff54e"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
<div class="outline-text-4" id="text-3-2-2">
<p>
The <code>C</code> templates that correspond to each of the abovementioned
@ -1912,12 +1906,12 @@ precision (see Table above).
</p>
</div>
<div id="outline-container-org7456289" class="outline-5">
<h5 id="org7456289"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
<div id="outline-container-org438cfaa" class="outline-5">
<h5 id="org438cfaa"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
</div>
<div id="outline-container-orge094e8f" class="outline-5">
<h5 id="orge094e8f"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
<div id="outline-container-org05a6089" class="outline-5">
<h5 id="org05a6089"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
<div class="outline-text-5" id="text-3-2-2-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1978,8 +1972,8 @@ precision (see Table above).
</div>
</div>
<div id="outline-container-org227d50e" class="outline-5">
<h5 id="org227d50e"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
<div id="outline-container-org8a0475f" class="outline-5">
<h5 id="org8a0475f"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
<div class="outline-text-5" id="text-3-2-2-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -2047,8 +2041,8 @@ precision (see Table above).
</div>
</div>
<div id="outline-container-orgdc8ef91" class="outline-5">
<h5 id="orgdc8ef91"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
<div id="outline-container-org863bee4" class="outline-5">
<h5 id="org863bee4"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
<div class="outline-text-5" id="text-3-2-2-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -2101,8 +2095,8 @@ precision (see Table above).
</div>
</div>
<div id="outline-container-org2e0d43b" class="outline-4">
<h4 id="org2e0d43b"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
<div id="outline-container-orgfcdc5ff" class="outline-4">
<h4 id="orgfcdc5ff"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
<div class="outline-text-4" id="text-3-2-3">
<p>
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
@ -2187,8 +2181,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-org77d71df" class="outline-4">
<h4 id="org77d71df"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
<div id="outline-container-org1ec4f6a" class="outline-4">
<h4 id="org1ec4f6a"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
<div class="outline-text-4" id="text-3-2-4">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_num$(trexio_file, num_w: $group_num_py_dtype$) -&gt; <span style="color: #008b8b;">None</span>:
@ -2273,12 +2267,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-org0d45198" class="outline-3">
<h3 id="org0d45198"><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-orgfeef584" class="outline-3">
<h3 id="orgfeef584"><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">
</div>
<div id="outline-container-org4e11102" class="outline-4">
<h4 id="org4e11102"><span class="section-number-4">3.3.1</span> Introduction</h4>
<div id="outline-container-org6f6f410" class="outline-4">
<h4 id="org6f6f410"><span class="section-number-4">3.3.1</span> Introduction</h4>
<div class="outline-text-4" id="text-3-3-1">
<p>
This section concerns API calls related to datasets.
@ -2360,8 +2354,8 @@ This section concerns API calls related to datasets.
</div>
</div>
<div id="outline-container-org23aa39a" class="outline-4">
<h4 id="org23aa39a"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
<div id="outline-container-orge39a70e" class="outline-4">
<h4 id="orge39a70e"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
<div class="outline-text-4" id="text-3-3-2">
<p>
The C templates that correspond to each of the abovementioned functions can be found below.
@ -2372,13 +2366,13 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
</p>
</div>
<div id="outline-container-org6071dd0" class="outline-5">
<h5 id="org6071dd0"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
<div id="outline-container-orge633319" class="outline-5">
<h5 id="orge633319"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
</div>
<div id="outline-container-org5304f63" class="outline-5">
<h5 id="org5304f63"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
<div id="outline-container-org8a61c74" class="outline-5">
<h5 id="org8a61c74"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
<div class="outline-text-5" id="text-3-3-2-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -2506,8 +2500,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
</div>
</div>
<div id="outline-container-orgcfe3d74" class="outline-5">
<h5 id="orgcfe3d74"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
<div id="outline-container-orgf4310ea" class="outline-5">
<h5 id="orgf4310ea"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
<div class="outline-text-5" id="text-3-3-2-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -2648,11 +2642,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
</div>
</div>
<div id="outline-container-org8dc6718" class="outline-5">
<h5 id="org8dc6718"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
<div id="outline-container-orgcf0ab41" class="outline-5">
<h5 id="orgcf0ab41"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
<div class="outline-text-5" id="text-3-3-2-4">
<div class="org-src-container">
<pre class="src src-c" id="orgda87ecb"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
<pre class="src src-c" id="org23f8348"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
int64_t $group_dset_dim$ = 0;
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
@ -2808,8 +2802,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &amp;($group_dset_dim$));
</div>
</div>
<div id="outline-container-org93dac65" class="outline-5">
<h5 id="org93dac65"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
<div id="outline-container-orgc6b531d" class="outline-5">
<h5 id="orgc6b531d"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
<div class="outline-text-5" id="text-3-3-2-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -2883,8 +2877,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &amp;($group_dset_dim$));
</div>
</div>
<div id="outline-container-orgeb1ffac" class="outline-4">
<h4 id="orgeb1ffac"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
<div id="outline-container-org09b59e5" class="outline-4">
<h4 id="org09b59e5"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
<div class="outline-text-4" id="text-3-3-3">
<p>
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
@ -2969,8 +2963,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-org14e75ad" class="outline-4">
<h4 id="org14e75ad"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
<div id="outline-container-orgefc7175" class="outline-4">
<h4 id="orgefc7175"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
<div class="outline-text-4" id="text-3-3-4">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w) -&gt; <span style="color: #008b8b;">None</span>:
@ -3165,8 +3159,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-orga7ea41f" class="outline-3">
<h3 id="orga7ea41f"><span class="section-number-3">3.4</span> Sparse data structures</h3>
<div id="outline-container-org70a3c31" class="outline-3">
<h3 id="org70a3c31"><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
@ -3307,12 +3301,12 @@ For the values,
</div>
</div>
<div id="outline-container-org86b1f02" class="outline-3">
<h3 id="org86b1f02"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
<div id="outline-container-org40440e7" class="outline-3">
<h3 id="org40440e7"><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-orgfacd53e" class="outline-4">
<h4 id="orgfacd53e"><span class="section-number-4">3.5.1</span> Introduction</h4>
<div id="outline-container-org6de4188" class="outline-4">
<h4 id="org6de4188"><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.
@ -3352,8 +3346,8 @@ This section concerns API calls related to datasets of strings.
</div>
</div>
<div id="outline-container-orgd3a6192" class="outline-4">
<h4 id="orgd3a6192"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
<div id="outline-container-orga7a4e78" class="outline-4">
<h4 id="orga7a4e78"><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
@ -3361,12 +3355,12 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
</p>
</div>
<div id="outline-container-org30ca2fb" class="outline-5">
<h5 id="org30ca2fb"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
<div id="outline-container-org2d640b7" class="outline-5">
<h5 id="org2d640b7"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
</div>
<div id="outline-container-org03f9d73" class="outline-5">
<h5 id="org03f9d73"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
<div id="outline-container-orgfbc35f6" class="outline-5">
<h5 id="orgfbc35f6"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
<div class="outline-text-5" id="text-3-5-2-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -3608,8 +3602,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
</div>
</div>
<div id="outline-container-org6ea4552" class="outline-4">
<h4 id="org6ea4552"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
<div id="outline-container-org74d2288" class="outline-4">
<h4 id="org74d2288"><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>.
@ -3705,8 +3699,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-org0a85efc" class="outline-4">
<h4 id="org0a85efc"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
<div id="outline-container-org6a65d7f" class="outline-4">
<h4 id="org6a65d7f"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
<div class="outline-text-4" id="text-3-5-4">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w: <span style="color: #483d8b;">list</span>) -&gt; <span style="color: #008b8b;">None</span>:
@ -3822,12 +3816,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-org899f73b" class="outline-3">
<h3 id="org899f73b"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
<div id="outline-container-org2a0bca8" class="outline-3">
<h3 id="org2a0bca8"><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-org806211b" class="outline-4">
<h4 id="org806211b"><span class="section-number-4">3.6.1</span> Introduction</h4>
<div id="outline-container-orgab5277d" class="outline-4">
<h4 id="orgab5277d"><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.
@ -3867,16 +3861,16 @@ This section concerns API calls related to string attributes.
</div>
</div>
<div id="outline-container-org6f1b117" class="outline-4">
<h4 id="org6f1b117"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
<div id="outline-container-org833bd14" class="outline-4">
<h4 id="org833bd14"><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>
<div id="outline-container-org6a492df" class="outline-5">
<h5 id="org6a492df"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
<div id="outline-container-org54a12b6" class="outline-5">
<h5 id="org54a12b6"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
</div>
<div id="outline-container-orgb3b673f" class="outline-5">
<h5 id="orgb3b673f"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
<div id="outline-container-orga7fd83b" class="outline-5">
<h5 id="orga7fd83b"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
<div class="outline-text-5" id="text-3-6-2-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -3976,8 +3970,8 @@ This section concerns API calls related to string attributes.
</div>
</div>
<div id="outline-container-org1ede783" class="outline-4">
<h4 id="org1ede783"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
<div id="outline-container-org16478b4" class="outline-4">
<h4 id="org16478b4"><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.
@ -4054,8 +4048,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-orgb3769a3" class="outline-4">
<h4 id="orgb3769a3"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
<div id="outline-container-orga592fe9" class="outline-4">
<h4 id="orga592fe9"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
<div class="outline-text-4" id="text-3-6-4">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_str$(trexio_file, str_w: <span style="color: #483d8b;">str</span>) -&gt; <span style="color: #008b8b;">None</span>:
@ -4145,8 +4139,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
</div>
</div>
<div id="outline-container-org36986cb" class="outline-2">
<h2 id="org36986cb"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
<div id="outline-container-orge27e861" class="outline-2">
<h2 id="orge27e861"><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.
@ -4281,7 +4275,7 @@ 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: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

58
templator_hdf5.html
View File

@ -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>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<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>
@ -180,12 +180,6 @@
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
@ -317,27 +311,27 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org80dcab0">1. HDF5 back end</a>
<li><a href="#org34c4bcc">1. HDF5 back end</a>
<ul>
<li><a href="#orgc455421">1.1. Template for HDF5 definitions</a></li>
<li><a href="#org1e574dc">1.2. Template for HDF5 structures</a></li>
<li><a href="#orgf0516d8">1.3. Template for HDF5 init/deinit</a></li>
<li><a href="#org283720e">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
<li><a href="#org1aff473">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
<li><a href="#org7008fcb">1.6. Template for HDF5 has/read/write the dataset of strings</a></li>
<li><a href="#orga9cc56f">1.7. Template for HDF5 has/read/write the string attribute</a></li>
<li><a href="#org69f7872">1.1. Template for HDF5 definitions</a></li>
<li><a href="#orga7f754b">1.2. Template for HDF5 structures</a></li>
<li><a href="#org61df68b">1.3. Template for HDF5 init/deinit</a></li>
<li><a href="#org5edc5c2">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
<li><a href="#orgcbe1bc3">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
<li><a href="#orgd86c8f8">1.6. Template for HDF5 has/read/write the dataset of strings</a></li>
<li><a href="#orgd5617ce">1.7. Template for HDF5 has/read/write the string attribute</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org80dcab0" class="outline-2">
<h2 id="org80dcab0"><span class="section-number-2">1</span> HDF5 back end</h2>
<div id="outline-container-org34c4bcc" class="outline-2">
<h2 id="org34c4bcc"><span class="section-number-2">1</span> HDF5 back end</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-orgc455421" class="outline-3">
<h3 id="orgc455421"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
<div id="outline-container-org69f7872" class="outline-3">
<h3 id="org69f7872"><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>
@ -349,8 +343,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org1e574dc" class="outline-3">
<h3 id="org1e574dc"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
<div id="outline-container-orga7f754b" class="outline-3">
<h3 id="orga7f754b"><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> {
@ -364,8 +358,8 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-orgf0516d8" class="outline-3">
<h3 id="orgf0516d8"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
<div id="outline-container-org61df68b" class="outline-3">
<h3 id="org61df68b"><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>
@ -445,8 +439,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org283720e" class="outline-3">
<h3 id="org283720e"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
<div id="outline-container-org5edc5c2" class="outline-3">
<h3 id="org5edc5c2"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</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>
@ -540,8 +534,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org1aff473" class="outline-3">
<h3 id="org1aff473"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
<div id="outline-container-orgcbe1bc3" class="outline-3">
<h3 id="orgcbe1bc3"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the 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>
@ -664,8 +658,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org7008fcb" class="outline-3">
<h3 id="org7008fcb"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of strings</h3>
<div id="outline-container-orgd86c8f8" class="outline-3">
<h3 id="orgd86c8f8"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the 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>
@ -870,8 +864,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orga9cc56f" class="outline-3">
<h3 id="orga9cc56f"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the string attribute</h3>
<div id="outline-container-orgd5617ce" class="outline-3">
<h3 id="orgd5617ce"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the 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>
@ -998,7 +992,7 @@ for the JavaScript code in this tag.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

118
templator_text.html
View File

@ -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>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<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>
@ -180,12 +180,6 @@
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
@ -317,26 +311,26 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org65a2a24">1. TEXT back end</a>
<li><a href="#orga594453">1. TEXT back end</a>
<ul>
<li><a href="#org8269737">1.1. Template for group-related structures in text back end</a></li>
<li><a href="#org807a865">1.2. Template for general structure in text back end</a></li>
<li><a href="#org1ee835d">1.3. Initialize function (constant part)</a></li>
<li><a href="#org604e5bf">1.4. Deinitialize function (templated part)</a></li>
<li><a href="#org5d0f5de">1.5. Template for text read struct</a></li>
<li><a href="#org7e4f275">1.6. Template for text flush struct</a></li>
<li><a href="#org079e2ec">1.7. Template for text free memory</a></li>
<li><a href="#orga733eda">1.8. Template for has/read/write the numerical attribute</a></li>
<li><a href="#orge31b0f4">1.9. Template for has/read/write the dataset of numerical data</a></li>
<li><a href="#orgcdee5b5">1.10. Template for has/read/write the dataset of strings</a></li>
<li><a href="#org8d7905c">1.11. Template for has/read/write the string attribute</a></li>
<li><a href="#org8bbcd21">1.12. RDM struct (hard-coded)</a>
<li><a href="#org5eb2bce">1.1. Template for group-related structures in text back end</a></li>
<li><a href="#org0a1eb05">1.2. Template for general structure in text back end</a></li>
<li><a href="#org3a5500b">1.3. Initialize function (constant part)</a></li>
<li><a href="#org4abf98d">1.4. Deinitialize function (templated part)</a></li>
<li><a href="#orgcf5bcc9">1.5. Template for text read struct</a></li>
<li><a href="#org466682a">1.6. Template for text flush struct</a></li>
<li><a href="#org9911daa">1.7. Template for text free memory</a></li>
<li><a href="#org70b9291">1.8. Template for has/read/write the numerical attribute</a></li>
<li><a href="#orgbef125d">1.9. Template for has/read/write the dataset of numerical data</a></li>
<li><a href="#orgfe73035">1.10. Template for has/read/write the dataset of strings</a></li>
<li><a href="#org6712297">1.11. Template for has/read/write the string attribute</a></li>
<li><a href="#orgc059162">1.12. RDM struct (hard-coded)</a>
<ul>
<li><a href="#orge297611">1.12.1. Read the complete struct</a></li>
<li><a href="#org2b85714">1.12.2. Flush the complete struct</a></li>
<li><a href="#org6d78cca">1.12.3. Free memory</a></li>
<li><a href="#org904ce8d">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
<li><a href="#org22d0d25">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
<li><a href="#org5456979">1.12.1. Read the complete struct</a></li>
<li><a href="#orga7773c6">1.12.2. Flush the complete struct</a></li>
<li><a href="#org57e739d">1.12.3. Free memory</a></li>
<li><a href="#orgcc4bafc">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
<li><a href="#org1a9d8f2">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
</ul>
</li>
</ul>
@ -345,8 +339,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org65a2a24" class="outline-2">
<h2 id="org65a2a24"><span class="section-number-2">1</span> TEXT back end</h2>
<div id="outline-container-orga594453" class="outline-2">
<h2 id="orga594453"><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
@ -367,8 +361,8 @@ The file is written when closed, or when the flush function is called.
</p>
</div>
<div id="outline-container-org8269737" class="outline-3">
<h3 id="org8269737"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
<div id="outline-container-org5eb2bce" class="outline-3">
<h3 id="org5eb2bce"><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 {
@ -387,8 +381,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-org807a865" class="outline-3">
<h3 id="org807a865"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
<div id="outline-container-org0a1eb05" class="outline-3">
<h3 id="org0a1eb05"><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> {
@ -414,8 +408,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-org1ee835d" class="outline-3">
<h3 id="org1ee835d"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
<div id="outline-container-org3a5500b" class="outline-3">
<h3 id="org3a5500b"><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>
@ -516,8 +510,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-org604e5bf" class="outline-3">
<h3 id="org604e5bf"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
<div id="outline-container-org4abf98d" class="outline-3">
<h3 id="org4abf98d"><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>
@ -542,8 +536,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-org5d0f5de" class="outline-3">
<h3 id="org5d0f5de"><span class="section-number-3">1.5</span> Template for text read struct</h3>
<div id="outline-container-orgcf5bcc9" class="outline-3">
<h3 id="orgcf5bcc9"><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*
@ -837,8 +831,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org7e4f275" class="outline-3">
<h3 id="org7e4f275"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
<div id="outline-container-org466682a" class="outline-3">
<h3 id="org466682a"><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>
@ -903,8 +897,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org079e2ec" class="outline-3">
<h3 id="org079e2ec"><span class="section-number-3">1.7</span> Template for text free memory</h3>
<div id="outline-container-org9911daa" class="outline-3">
<h3 id="org9911daa"><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.
@ -949,8 +943,8 @@ Memory is allocated when reading. The following function frees memory.
</div>
</div>
<div id="outline-container-orga733eda" class="outline-3">
<h3 id="orga733eda"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
<div id="outline-container-org70b9291" class="outline-3">
<h3 id="org70b9291"><span class="section-number-3">1.8</span> Template for has/read/write the numerical 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>
@ -1013,8 +1007,8 @@ Memory is allocated when reading. The following function frees memory.
</div>
</div>
<div id="outline-container-orge31b0f4" class="outline-3">
<h3 id="orge31b0f4"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
<div id="outline-container-orgbef125d" class="outline-3">
<h3 id="orgbef125d"><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.
@ -1110,8 +1104,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgcdee5b5" class="outline-3">
<h3 id="orgcdee5b5"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
<div id="outline-container-orgfe73035" class="outline-3">
<h3 id="orgfe73035"><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.
@ -1212,8 +1206,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org8d7905c" class="outline-3">
<h3 id="org8d7905c"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
<div id="outline-container-org6712297" class="outline-3">
<h3 id="org6712297"><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>
@ -1287,12 +1281,12 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org8bbcd21" class="outline-3">
<h3 id="org8bbcd21"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
<div id="outline-container-orgc059162" class="outline-3">
<h3 id="orgc059162"><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-orge297611" class="outline-4">
<h4 id="orge297611"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
<div id="outline-container-org5456979" class="outline-4">
<h4 id="org5456979"><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>);
@ -1387,8 +1381,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
<div id="outline-container-org2b85714" class="outline-4">
<h4 id="org2b85714"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
<div id="outline-container-orga7773c6" class="outline-4">
<h4 id="orga7773c6"><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>);
@ -1430,8 +1424,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
<div id="outline-container-org6d78cca" class="outline-4">
<h4 id="org6d78cca"><span class="section-number-4">1.12.3</span> Free memory</h4>
<div id="outline-container-org57e739d" class="outline-4">
<h4 id="org57e739d"><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.
@ -1467,8 +1461,8 @@ Memory is allocated when reading. The followig function frees memory.
</div>
</div>
<div id="outline-container-org904ce8d" class="outline-4">
<h4 id="org904ce8d"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
<div id="outline-container-orgcc4bafc" class="outline-4">
<h4 id="orgcc4bafc"><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.
@ -1534,8 +1528,8 @@ The <code>one_e</code> array is assumed allocated with the appropriate size.
</div>
</div>
<div id="outline-container-org22d0d25" class="outline-4">
<h4 id="org22d0d25"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
<div id="outline-container-org1a9d8f2" class="outline-4">
<h4 id="org1a9d8f2"><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
@ -1643,7 +1637,7 @@ file for each sparse float structure.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

2
theme.setup
View File

@ -3,7 +3,7 @@
#+HTML_LINK_HOME: index.html
#+OPTIONS: H:4 num:t toc:t \n:nil @:t ::t |:t ^:t -:t f:t *:t <:t d:(HIDE)
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
####### #+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
#+INFOJS_OPT: toc:t mouse:underline path:org-info.js
#+HTML_HEAD: <link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />

174
trex.html
View File

@ -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>
<!-- 2021-10-12 Tue 13:57 -->
<!-- 2021-10-13 Wed 12:26 -->
<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>
@ -180,12 +180,6 @@
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
@ -339,30 +333,25 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge68ad83">1. Metadata (metadata group)</a></li>
<li><a href="#orge14bbd2">2. Electron (electron group)</a></li>
<li><a href="#org86e559c">3. Nucleus (nucleus group)</a></li>
<li><a href="#orgb8213e0">4. Effective core potentials (ecp group)</a></li>
<li><a href="#org9c324b7">5. Basis set (basis group)</a></li>
<li><a href="#orgfae96f4">6. Atomic orbitals (ao group)</a>
<li><a href="#org0b1c2f1">1. Metadata (metadata group)</a></li>
<li><a href="#org5cdd44d">2. Electron (electron group)</a></li>
<li><a href="#org410f0f6">3. Nucleus (nucleus group)</a></li>
<li><a href="#org4558c5e">4. Effective core potentials (ecp group)</a></li>
<li><a href="#org60d9009">5. Basis set (basis group)</a></li>
<li><a href="#org5c4c149">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="#org05b7c41">7. Molecular orbitals (mo group)</a>
<li><a href="#orgc5cdb87">7. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#org327eaf6">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org1910b19">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#orgb50f352">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
<li><a href="#org319f72c">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
<li><a href="#orgef953e5">10. Appendix</a>
<ul>
<li><a href="#orgb3e7d84">10.1. Python script from table to json</a></li>
<li><a href="#orgacbc232">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#orgbd2be63">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#orge0835b1">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
<li><a href="#orgd406aae">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
</ul>
</div>
</div>
@ -402,8 +391,8 @@ 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-orge68ad83" class="outline-2">
<h2 id="orge68ad83"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-org0b1c2f1" class="outline-2">
<h2 id="org0b1c2f1"><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
@ -413,7 +402,7 @@ which have participated to the creation of the file, a list of
authors of the file, and a textual description.
</p>
<table id="org7145701" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge1ebb37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -480,15 +469,15 @@ authors of the file, and a textual description.
</div>
</div>
<div id="outline-container-orge14bbd2" class="outline-2">
<h2 id="orge14bbd2"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div id="outline-container-org5cdd44d" class="outline-2">
<h2 id="org5cdd44d"><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 &uarr; and &darr; electrons is fixed.
</p>
<table id="orgb3ee1de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgfa9fe93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -527,15 +516,15 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-org86e559c" class="outline-2">
<h2 id="org86e559c"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
<div id="outline-container-org410f0f6" class="outline-2">
<h2 id="org410f0f6"><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="org2d7773b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga0e787e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -595,8 +584,8 @@ given in Cartesian \((x,y,z)\) format.
</div>
</div>
<div id="outline-container-orgb8213e0" class="outline-2">
<h2 id="orgb8213e0"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
<div id="outline-container-org4558c5e" class="outline-2">
<h2 id="org4558c5e"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
<div class="outline-text-2" id="text-4">
<p>
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
@ -624,7 +613,7 @@ The functions \(V_{A\ell}\) are parameterized as:
See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.4984046</a> for more info.
</p>
<table id="org29080b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgbb88d14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -733,8 +722,8 @@ See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.49
</div>
</div>
<div id="outline-container-org9c324b7" class="outline-2">
<h2 id="org9c324b7"><span class="section-number-2">5</span> Basis set (basis group)</h2>
<div id="outline-container-org60d9009" class="outline-2">
<h2 id="org60d9009"><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
@ -787,7 +776,7 @@ 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="orgc794f0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0788dd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -956,8 +945,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-orgfae96f4" class="outline-2">
<h2 id="orgfae96f4"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
<div id="outline-container-org5c4c149" class="outline-2">
<h2 id="org5c4c149"><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
@ -1005,13 +994,13 @@ shell, as in the GAMESS convention where
<p>
In such a case, one should set the normalization of the shell (in
the <a href="#org9c324b7">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
the <a href="#org60d9009">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="org668f51b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0df4948" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1063,8 +1052,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
</table>
</div>
<div id="outline-container-org57e8917" class="outline-3">
<h3 id="ao_one_e"><a id="org57e8917"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
<div id="outline-container-org193f50c" class="outline-3">
<h3 id="ao_one_e"><a id="org193f50c"></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}}
@ -1082,7 +1071,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="orgc5c0ebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org091b45e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1149,8 +1138,8 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-orga82b812" class="outline-3">
<h3 id="ao_two_e"><a id="orga82b812"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
<div id="outline-container-org112ada4" class="outline-3">
<h3 id="ao_two_e"><a id="org112ada4"></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
@ -1171,7 +1160,7 @@ notation.
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
</ul>
<table id="orgd2dbfa9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgbadf9d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1211,10 +1200,10 @@ notation.
</div>
</div>
<div id="outline-container-org05b7c41" class="outline-2">
<h2 id="org05b7c41"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div id="outline-container-orgc5cdb87" class="outline-2">
<h2 id="orgc5cdb87"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div class="outline-text-2" id="text-7">
<table id="org7ef53d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgd28ed85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1280,8 +1269,8 @@ notation.
</table>
</div>
<div id="outline-container-org327eaf6" class="outline-3">
<h3 id="org327eaf6"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
<div id="outline-container-orgacbc232" class="outline-3">
<h3 id="orgacbc232"><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
@ -1289,7 +1278,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="orgd46c003" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgf6dd5e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1356,8 +1345,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org1910b19" class="outline-3">
<h3 id="org1910b19"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
<div id="outline-container-orgbd2be63" class="outline-3">
<h3 id="orgbd2be63"><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
@ -1365,7 +1354,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="orgcc8ae67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8280a53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1405,13 +1394,13 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-orgb50f352" class="outline-2">
<h2 id="orgb50f352"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
<div id="outline-container-orge0835b1" class="outline-2">
<h2 id="orge0835b1"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
</div>
<div id="outline-container-org319f72c" class="outline-2">
<h2 id="org319f72c"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
<div id="outline-container-orgd406aae" class="outline-2">
<h2 id="orgd406aae"><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="org22ad6d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgdd7182f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1463,69 +1452,10 @@ the basis of molecular orbitals.
</table>
</div>
</div>
<div id="outline-container-orgef953e5" class="outline-2">
<h2 id="orgef953e5"><span class="section-number-2">10</span> Appendix</h2>
<div class="outline-text-2" id="text-10">
</div>
<div id="outline-container-orgb3e7d84" class="outline-3">
<h3 id="orgb3e7d84"><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="org870d785"><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
<span style="color: #a020f0;">for</span> line <span style="color: #a020f0;">in</span> data:
<span style="color: #a0522d;">line</span> = [ x.replace(<span style="color: #8b2252;">"~"</span>,<span style="color: #8b2252;">""</span>) <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> line ]
<span style="color: #a0522d;">name</span> = <span style="color: #8b2252;">'"'</span>+line[0]+<span style="color: #8b2252;">'"'</span>
<span style="color: #a0522d;">typ</span> = <span style="color: #8b2252;">'"'</span>+line[1]+<span style="color: #8b2252;">'"'</span>
<span style="color: #a0522d;">dims</span> = line[2]
<span style="color: #a020f0;">if</span> <span style="color: #8b2252;">'('</span> <span style="color: #a020f0;">in</span> dims:
<span style="color: #a0522d;">dims</span> = dims.strip()[1:-1]
<span style="color: #a0522d;">dims</span> = [ <span style="color: #8b2252;">'"'</span>+x.strip()+<span style="color: #8b2252;">'"'</span> <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> dims.split(<span style="color: #8b2252;">','</span>) ]
<span style="color: #a0522d;">dims</span> = <span style="color: #8b2252;">"[ "</span> + <span style="color: #8b2252;">", "</span>.join(dims) + <span style="color: #8b2252;">" ]"</span>
<span style="color: #a020f0;">else</span>:
<span style="color: #a0522d;">dims</span> = <span style="color: #8b2252;">"[ ]"</span>
<span style="color: #a0522d;">f1</span> = <span style="color: #483d8b;">max</span>(f1, <span style="color: #483d8b;">len</span>(name))
<span style="color: #a0522d;">f2</span> = <span style="color: #483d8b;">max</span>(f2, <span style="color: #483d8b;">len</span>(typ))
<span style="color: #a0522d;">f3</span> = <span style="color: #483d8b;">max</span>(f3, <span style="color: #483d8b;">len</span>(dims))
<span style="color: #a0522d;">fmt</span> = <span style="color: #8b2252;">"%%s%%%ds : [ %%%ds, %%%ds ]"</span> % (f1, f2, f3)
<span style="color: #a020f0;">for</span> line <span style="color: #a020f0;">in</span> data:
<span style="color: #a0522d;">line</span> = [ x.replace(<span style="color: #8b2252;">"~"</span>,<span style="color: #8b2252;">""</span>) <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> line ]
<span style="color: #a0522d;">name</span> = <span style="color: #8b2252;">'"'</span>+line[0]+<span style="color: #8b2252;">'"'</span>
<span style="color: #a0522d;">typ</span> = <span style="color: #8b2252;">'"'</span>+line[1]+<span style="color: #8b2252;">'"'</span>
<span style="color: #a0522d;">dims</span> = line[2]
<span style="color: #a020f0;">if</span> <span style="color: #8b2252;">'('</span> <span style="color: #a020f0;">in</span> dims:
<span style="color: #a0522d;">dims</span> = dims.strip()[1:-1]
<span style="color: #a0522d;">dims</span> = [ <span style="color: #8b2252;">'"'</span>+x.strip()+<span style="color: #8b2252;">'"'</span> <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> dims.split(<span style="color: #8b2252;">','</span>) ]
dims.reverse()
<span style="color: #a0522d;">dims</span> = <span style="color: #8b2252;">"[ "</span> + <span style="color: #8b2252;">", "</span>.join(dims) + <span style="color: #8b2252;">" ]"</span>
<span style="color: #a020f0;">else</span>:
<span style="color: #a020f0;">if</span> dims.strip() != <span style="color: #8b2252;">""</span>:
<span style="color: #a0522d;">dims</span> = <span style="color: #8b2252;">"ERROR"</span>
<span style="color: #a020f0;">else</span>:
<span style="color: #a0522d;">dims</span> = <span style="color: #8b2252;">"[]"</span>
<span style="color: #483d8b;">buffer</span> = fmt % (indent, name, typ.ljust(f2), dims.ljust(f3))
<span style="color: #a0522d;">indent</span> = <span style="color: #8b2252;">" , "</span>
<span style="color: #a020f0;">print</span>(<span style="color: #483d8b;">buffer</span>)
<span style="color: #a020f0;">if</span> last == 0:
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">" } ,"</span>)
<span style="color: #a020f0;">else</span>:
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">" }"</span>)
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+end_src"""</span>)
</pre>
</div>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-10-12 Tue 13:57</p>
<p class="date">Created: 2021-10-13 Wed 12:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>