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Deploying to gh-pages from @ TREX-CoE/trexio@90860ea1e0 🚀
This commit is contained in:
scemama
parent
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commit
e6d825e1fd
@ -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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||||
<!-- 2021-06-25 Fri 12:16 -->
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<!-- 2021-07-15 Thu 12:45 -->
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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: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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||||
|
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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">
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||||
<head>
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||||
<!-- 2021-06-25 Fri 12:16 -->
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||||
<!-- 2021-07-15 Thu 12:45 -->
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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.
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||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5e55320">1. Text back end</a></li>
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<li><a href="#orge7dce7e">2. HDF5 Back end</a></li>
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<li><a href="#orgee8018d">1. Text back end</a></li>
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<li><a href="#org7d096ca">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-org5e55320" class="outline-2">
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<h2 id="org5e55320"><span class="section-number-2">1</span> Text back end</h2>
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||||
<div id="outline-container-orgee8018d" class="outline-2">
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<h2 id="orgee8018d"><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-orge7dce7e" class="outline-2">
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<h2 id="orge7dce7e"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div id="outline-container-org7d096ca" class="outline-2">
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<h2 id="org7d096ca"><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: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</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>
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||||
<!-- 2021-06-25 Fri 12:16 -->
|
||||
<!-- 2021-07-15 Thu 12:45 -->
|
||||
<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: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
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|
||||
@ -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>
|
||||
<!-- 2021-06-25 Fri 12:16 -->
|
||||
<!-- 2021-07-15 Thu 12:45 -->
|
||||
<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>Front end API</title>
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@ -333,61 +333,61 @@ for the JavaScript code in this tag.
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||||
<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="#orgabded4c">1. Coding conventions</a>
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<li><a href="#orga0d6947">1. Coding conventions</a>
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<ul>
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<li><a href="#orga43d747">1.1. Memory allocation</a></li>
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<li><a href="#org762f6c5">1.1. Memory allocation</a></li>
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</ul>
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</li>
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<li><a href="#orgbbcd004">2. Front end</a>
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<li><a href="#orgc9bcca5">2. Front end</a>
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<ul>
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<li><a href="#org51cecf6">2.1. Error handling</a></li>
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<li><a href="#orgdce18d1">2.2. Back ends</a></li>
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<li><a href="#org06e65a3">2.3. Read/write behavior</a></li>
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<li><a href="#orgc1dbed6">2.4. TREXIO file type</a></li>
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<li><a href="#orgf66f730">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#org6712cea">2.6. File opening</a></li>
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||||
<li><a href="#orgffd2801">2.7. File closing</a></li>
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<li><a href="#orgfbff9df">2.1. Error handling</a></li>
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<li><a href="#orgb7f398f">2.2. Back ends</a></li>
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<li><a href="#org72fdab1">2.3. Read/write behavior</a></li>
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<li><a href="#orgb73c7e5">2.4. TREXIO file type</a></li>
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<li><a href="#org5d2a95f">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#org60afaa2">2.6. File opening</a></li>
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<li><a href="#org1ae89f6">2.7. File closing</a></li>
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</ul>
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</li>
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<li><a href="#orga724746">3. Templates for front end</a>
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<li><a href="#org999a74f">3. Templates for front end</a>
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<ul>
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||||
<li><a href="#orgdfaaaf2">3.1. Description</a></li>
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||||
<li><a href="#orgb838e66">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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<li><a href="#org41614c2">3.1. Description</a></li>
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<li><a href="#orgd5799c7">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="#orga0c288d">3.2.1. C templates for front end</a></li>
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<li><a href="#org63ab490">3.2.2. Fortran templates for front end</a></li>
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<li><a href="#org2cb8a6c">3.2.1. C templates for front end</a></li>
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<li><a href="#org7359c38">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="#org558b480">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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<li><a href="#org7d9e700">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="#org3cc007c">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#org71c9d47">3.3.2. Fortran templates for front end</a></li>
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||||
<li><a href="#org087088c">3.3.1. C templates for front end</a></li>
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<li><a href="#orgcd51bf4">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="#orgfce8bff">3.4. Sparse data structures</a></li>
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<li><a href="#orgc4ba5ad">3.5. Templates for front end has/read/write a dataset of strings</a>
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||||
<li><a href="#org239af61">3.4. Sparse data structures</a></li>
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||||
<li><a href="#org57dc894">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="#org3799822">3.5.1. Introduction</a></li>
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||||
<li><a href="#org3b5c6a2">3.5.2. C templates for front end</a></li>
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<li><a href="#orgd8931b8">3.5.3. Fortran templates for front end</a></li>
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||||
<li><a href="#org3f66829">3.5.1. Introduction</a></li>
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<li><a href="#orgc4eae2c">3.5.2. C templates for front end</a></li>
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<li><a href="#orgef65270">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="#org3b0b7ca">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<li><a href="#org213649b">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="#org4f8aae2">3.6.1. Introduction</a></li>
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||||
<li><a href="#org6adfbd2">3.6.2. C templates for front end</a></li>
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||||
<li><a href="#orge303c66">3.6.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orga5c6bf9">3.6.1. Introduction</a></li>
|
||||
<li><a href="#orgf0c9b05">3.6.2. C templates for front end</a></li>
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||||
<li><a href="#org0e8c9c8">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="#orgdd229fa">4. Fortran helper/wrapper functions</a></li>
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<li><a href="#org104b43a">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-orgabded4c" class="outline-2">
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<h2 id="orgabded4c"><span class="section-number-2">1</span> Coding conventions</h2>
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<div id="outline-container-orga0d6947" class="outline-2">
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||||
<h2 id="orga0d6947"><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-orga43d747" class="outline-3">
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<h3 id="orga43d747"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||
<div id="outline-container-org762f6c5" class="outline-3">
|
||||
<h3 id="org762f6c5"><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-orgbbcd004" class="outline-2">
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<h2 id="orgbbcd004"><span class="section-number-2">2</span> Front end</h2>
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<div id="outline-container-orgc9bcca5" class="outline-2">
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<h2 id="orgc9bcca5"><span class="section-number-2">2</span> Front end</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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||||
All calls to TREXIO are thread-safe.
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@ -447,10 +447,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
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||||
</p>
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</div>
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<div id="outline-container-org51cecf6" class="outline-3">
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<h3 id="org51cecf6"><span class="section-number-3">2.1</span> Error handling</h3>
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<div id="outline-container-orgfbff9df" class="outline-3">
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||||
<h3 id="orgfbff9df"><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="org5998135" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<table id="org9ab28e1" 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-orgdce18d1" class="outline-3">
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<h3 id="orgdce18d1"><span class="section-number-3">2.2</span> Back ends</h3>
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<div id="outline-container-orgb7f398f" class="outline-3">
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<h3 id="orgb7f398f"><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-org06e65a3" class="outline-3">
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<h3 id="org06e65a3"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||
<div id="outline-container-org72fdab1" class="outline-3">
|
||||
<h3 id="org72fdab1"><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.
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||||
</p>
|
||||
</div>
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||||
</div>
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<div id="outline-container-orgc1dbed6" class="outline-3">
|
||||
<h3 id="orgc1dbed6"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div id="outline-container-orgb73c7e5" class="outline-3">
|
||||
<h3 id="orgb73c7e5"><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-orgf66f730" class="outline-3">
|
||||
<h3 id="orgf66f730"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div id="outline-container-org5d2a95f" class="outline-3">
|
||||
<h3 id="org5d2a95f"><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-org6712cea" class="outline-3">
|
||||
<h3 id="org6712cea"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div id="outline-container-org60afaa2" class="outline-3">
|
||||
<h3 id="org60afaa2"><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-orgffd2801" class="outline-3">
|
||||
<h3 id="orgffd2801"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div id="outline-container-org1ae89f6" class="outline-3">
|
||||
<h3 id="org1ae89f6"><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-orga724746" class="outline-2">
|
||||
<h2 id="orga724746"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div id="outline-container-org999a74f" class="outline-2">
|
||||
<h2 id="org999a74f"><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-orgdfaaaf2" class="outline-3">
|
||||
<h3 id="orgdfaaaf2"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div id="outline-container-org41614c2" class="outline-3">
|
||||
<h3 id="org41614c2"><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-orgb838e66" class="outline-3">
|
||||
<h3 id="orgb838e66"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-orgd5799c7" class="outline-3">
|
||||
<h3 id="orgd5799c7"><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-orga0c288d" class="outline-4">
|
||||
<h4 id="orga0c288d"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org2cb8a6c" class="outline-4">
|
||||
<h4 id="org2cb8a6c"><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-org63ab490" class="outline-4">
|
||||
<h4 id="org63ab490"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org7359c38" class="outline-4">
|
||||
<h4 id="org7359c38"><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-org558b480" class="outline-3">
|
||||
<h3 id="org558b480"><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-org7d9e700" class="outline-3">
|
||||
<h3 id="org7d9e700"><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-org3cc007c" class="outline-4">
|
||||
<h4 id="org3cc007c"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org087088c" class="outline-4">
|
||||
<h4 id="org087088c"><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-org71c9d47" class="outline-4">
|
||||
<h4 id="org71c9d47"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orgcd51bf4" class="outline-4">
|
||||
<h4 id="orgcd51bf4"><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-orgfce8bff" class="outline-3">
|
||||
<h3 id="orgfce8bff"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div id="outline-container-org239af61" class="outline-3">
|
||||
<h3 id="org239af61"><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-orgc4ba5ad" class="outline-3">
|
||||
<h3 id="orgc4ba5ad"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org57dc894" class="outline-3">
|
||||
<h3 id="org57dc894"><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-org3799822" class="outline-4">
|
||||
<h4 id="org3799822"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div id="outline-container-org3f66829" class="outline-4">
|
||||
<h4 id="org3f66829"><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-org3b5c6a2" class="outline-4">
|
||||
<h4 id="org3b5c6a2"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-orgc4eae2c" class="outline-4">
|
||||
<h4 id="orgc4eae2c"><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-orgd8931b8" class="outline-4">
|
||||
<h4 id="orgd8931b8"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orgef65270" class="outline-4">
|
||||
<h4 id="orgef65270"><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-org3b0b7ca" class="outline-3">
|
||||
<h3 id="org3b0b7ca"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org213649b" class="outline-3">
|
||||
<h3 id="org213649b"><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-org4f8aae2" class="outline-4">
|
||||
<h4 id="org4f8aae2"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga5c6bf9" class="outline-4">
|
||||
<h4 id="orga5c6bf9"><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-org6adfbd2" class="outline-4">
|
||||
<h4 id="org6adfbd2"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-orgf0c9b05" class="outline-4">
|
||||
<h4 id="orgf0c9b05"><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-orge303c66" class="outline-4">
|
||||
<h4 id="orge303c66"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org0e8c9c8" class="outline-4">
|
||||
<h4 id="org0e8c9c8"><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-orgdd229fa" class="outline-2">
|
||||
<h2 id="orgdd229fa"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div id="outline-container-org104b43a" class="outline-2">
|
||||
<h2 id="org104b43a"><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: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</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>
|
||||
<!-- 2021-06-25 Fri 12:16 -->
|
||||
<!-- 2021-07-15 Thu 12:45 -->
|
||||
<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="#org23eccc0">1. HDF5 back end</a>
|
||||
<li><a href="#org5d1ab47">1. HDF5 back end</a>
|
||||
<ul>
|
||||
<li><a href="#org4b68ad3">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org7b90a90">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org5b86fe7">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org7089349">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#orgc4ae520">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#orgca125f2">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org8a085df">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
<li><a href="#org2ff3644">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org79250e2">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org1a686a8">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#orgfab446a">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#orgc64942b">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org9bf5064">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org2ecc23a">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23eccc0" class="outline-2">
|
||||
<h2 id="org23eccc0"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div id="outline-container-org5d1ab47" class="outline-2">
|
||||
<h2 id="org5d1ab47"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4b68ad3" class="outline-3">
|
||||
<h3 id="org4b68ad3"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div id="outline-container-org2ff3644" class="outline-3">
|
||||
<h3 id="org2ff3644"><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-org7b90a90" class="outline-3">
|
||||
<h3 id="org7b90a90"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div id="outline-container-org79250e2" class="outline-3">
|
||||
<h3 id="org79250e2"><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-org5b86fe7" class="outline-3">
|
||||
<h3 id="org5b86fe7"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div id="outline-container-org1a686a8" class="outline-3">
|
||||
<h3 id="org1a686a8"><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-org7089349" class="outline-3">
|
||||
<h3 id="org7089349"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-orgfab446a" class="outline-3">
|
||||
<h3 id="orgfab446a"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -557,8 +557,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4ae520" class="outline-3">
|
||||
<h3 id="orgc4ae520"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-orgc64942b" class="outline-3">
|
||||
<h3 id="orgc64942b"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -687,8 +687,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca125f2" class="outline-3">
|
||||
<h3 id="orgca125f2"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org9bf5064" class="outline-3">
|
||||
<h3 id="org9bf5064"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -892,8 +892,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a085df" class="outline-3">
|
||||
<h3 id="org8a085df"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org2ecc23a" class="outline-3">
|
||||
<h3 id="org2ecc23a"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1020,7 +1020,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</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>
|
||||
<!-- 2021-06-25 Fri 12:16 -->
|
||||
<!-- 2021-07-15 Thu 12:45 -->
|
||||
<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="#orgee2de4d">1. TEXT back end</a>
|
||||
<li><a href="#orged14238">1. TEXT back end</a>
|
||||
<ul>
|
||||
<li><a href="#org5fde2f7">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#orgb499cbb">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org60de191">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#orgdc87597">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org7161abf">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#orga56f594">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org8f0bfde">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#org19a15ad">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#org40a96fb">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org19b8b76">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#org34b9920">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#orge268680">1.12. RDM struct (hard-coded)</a>
|
||||
<li><a href="#orgb4eb2b6">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org89ac58c">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org943bd00">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org9ff53af">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#orgb0c81b5">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#orgbff3416">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org883b07e">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#orgcd3ec4b">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#orgc617865">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org1bbd454">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#org126e962">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#orgf4c5c2a">1.12. RDM struct (hard-coded)</a>
|
||||
<ul>
|
||||
<li><a href="#org371643b">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#org7bc53c2">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#orge1847f0">1.12.3. Free memory</a></li>
|
||||
<li><a href="#orgd7043b7">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orga84a050">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orgddf1f1e">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#orgccca8c7">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#org360ff58">1.12.3. Free memory</a></li>
|
||||
<li><a href="#org0b90719">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orgf264618">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-orgee2de4d" class="outline-2">
|
||||
<h2 id="orgee2de4d"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div id="outline-container-orged14238" class="outline-2">
|
||||
<h2 id="orged14238"><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-org5fde2f7" class="outline-3">
|
||||
<h3 id="org5fde2f7"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div id="outline-container-orgb4eb2b6" class="outline-3">
|
||||
<h3 id="orgb4eb2b6"><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-orgb499cbb" class="outline-3">
|
||||
<h3 id="orgb499cbb"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div id="outline-container-org89ac58c" class="outline-3">
|
||||
<h3 id="org89ac58c"><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-org60de191" class="outline-3">
|
||||
<h3 id="org60de191"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div id="outline-container-org943bd00" class="outline-3">
|
||||
<h3 id="org943bd00"><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-orgdc87597" class="outline-3">
|
||||
<h3 id="orgdc87597"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div id="outline-container-org9ff53af" class="outline-3">
|
||||
<h3 id="org9ff53af"><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-org7161abf" class="outline-3">
|
||||
<h3 id="org7161abf"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div id="outline-container-orgb0c81b5" class="outline-3">
|
||||
<h3 id="orgb0c81b5"><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-orga56f594" class="outline-3">
|
||||
<h3 id="orga56f594"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div id="outline-container-orgbff3416" class="outline-3">
|
||||
<h3 id="orgbff3416"><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-org8f0bfde" class="outline-3">
|
||||
<h3 id="org8f0bfde"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div id="outline-container-org883b07e" class="outline-3">
|
||||
<h3 id="org883b07e"><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-org19a15ad" class="outline-3">
|
||||
<h3 id="org19a15ad"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div id="outline-container-orgcd3ec4b" class="outline-3">
|
||||
<h3 id="orgcd3ec4b"><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-org40a96fb" class="outline-3">
|
||||
<h3 id="org40a96fb"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div id="outline-container-orgc617865" class="outline-3">
|
||||
<h3 id="orgc617865"><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-org19b8b76" class="outline-3">
|
||||
<h3 id="org19b8b76"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div id="outline-container-org1bbd454" class="outline-3">
|
||||
<h3 id="org1bbd454"><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-org34b9920" class="outline-3">
|
||||
<h3 id="org34b9920"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div id="outline-container-org126e962" class="outline-3">
|
||||
<h3 id="org126e962"><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-orge268680" class="outline-3">
|
||||
<h3 id="orge268680"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div id="outline-container-orgf4c5c2a" class="outline-3">
|
||||
<h3 id="orgf4c5c2a"><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-org371643b" class="outline-4">
|
||||
<h4 id="org371643b"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div id="outline-container-orgddf1f1e" class="outline-4">
|
||||
<h4 id="orgddf1f1e"><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-org7bc53c2" class="outline-4">
|
||||
<h4 id="org7bc53c2"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div id="outline-container-orgccca8c7" class="outline-4">
|
||||
<h4 id="orgccca8c7"><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-orge1847f0" class="outline-4">
|
||||
<h4 id="orge1847f0"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div id="outline-container-org360ff58" class="outline-4">
|
||||
<h4 id="org360ff58"><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-orgd7043b7" class="outline-4">
|
||||
<h4 id="orgd7043b7"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-org0b90719" class="outline-4">
|
||||
<h4 id="org0b90719"><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-orga84a050" class="outline-4">
|
||||
<h4 id="orga84a050"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-orgf264618" class="outline-4">
|
||||
<h4 id="orgf264618"><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: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
trex.html
118
trex.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-06-25 Fri 12:16 -->
|
||||
<!-- 2021-07-15 Thu 12:45 -->
|
||||
<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="#orgf297d2b">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org341a1eb">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orgb96516a">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#orgdeb3163">4. <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</a></li>
|
||||
<li><a href="#org4f62dcf">5. Basis set (basis group)</a></li>
|
||||
<li><a href="#org8f4c5ed">6. Atomic orbitals (ao group)</a>
|
||||
<li><a href="#org6cd2607">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org98ca7c1">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orga07f270">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org2e51b5b">4. <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</a></li>
|
||||
<li><a href="#org6f70dcf">5. Basis set (basis group)</a></li>
|
||||
<li><a href="#org3a95210">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="#org150f72c">7. Molecular orbitals (mo group)</a>
|
||||
<li><a href="#orgb990718">7. Molecular orbitals (mo group)</a>
|
||||
<ul>
|
||||
<li><a href="#orgee1740d">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#orge2e6102">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
<li><a href="#org325ca77">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org7834e74">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fb5a39">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#org2127571">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org2162ecd">10. Appendix</a>
|
||||
<li><a href="#org7478ace">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#org99518ef">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org733ca31">10. Appendix</a>
|
||||
<ul>
|
||||
<li><a href="#org2ffa8b8">10.1. Python script from table to json</a></li>
|
||||
<li><a href="#orga2ecbd4">10.1. Python script from table to json</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -386,8 +386,8 @@ arrays are 0-based. Hence, we introduce the <code>index</code> type which is an
|
||||
1-based <code>int</code> in the Fortran interface and 0-based otherwise.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orgf297d2b" class="outline-2">
|
||||
<h2 id="orgf297d2b"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div id="outline-container-org6cd2607" class="outline-2">
|
||||
<h2 id="org6cd2607"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
As we expect our files to be archived in open-data repositories, we
|
||||
@ -397,7 +397,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="orgafea33f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge872377" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -457,15 +457,15 @@ authors of the file, and a textual description.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org341a1eb" class="outline-2">
|
||||
<h2 id="org341a1eb"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div id="outline-container-org98ca7c1" class="outline-2">
|
||||
<h2 id="org98ca7c1"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
We consider wave functions expressed in the spin-free formalism, where
|
||||
the number of ↑ and ↓ electrons is fixed.
|
||||
</p>
|
||||
|
||||
<table id="org3625615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7a3a69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -504,15 +504,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb96516a" class="outline-2">
|
||||
<h2 id="orgb96516a"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div id="outline-container-orga07f270" class="outline-2">
|
||||
<h2 id="orga07f270"><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="orgef96a6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95e79dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -572,8 +572,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeb3163" class="outline-2">
|
||||
<h2 id="orgdeb3163"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</h2>
|
||||
<div id="outline-container-org2e51b5b" class="outline-2">
|
||||
<h2 id="org2e51b5b"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
An effective core potential (ECP) \(V_A^{\text{pp}}\) replacing the
|
||||
@ -618,7 +618,7 @@ letters are parameters.
|
||||
<li>\(\hat{V}_\text{ecp,nl} = \sum_A \hat{V}_A^{\text{nl}}\) : non-local component</li>
|
||||
</ul>
|
||||
|
||||
<table id="orge51cd31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9775db2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -727,8 +727,8 @@ letters are parameters.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f62dcf" class="outline-2">
|
||||
<h2 id="org4f62dcf"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div id="outline-container-org6f70dcf" class="outline-2">
|
||||
<h2 id="org6f70dcf"><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
|
||||
@ -781,7 +781,7 @@ 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="org34a56e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb06d348" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -950,8 +950,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f4c5ed" class="outline-2">
|
||||
<h2 id="org8f4c5ed"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div id="outline-container-org3a95210" class="outline-2">
|
||||
<h2 id="org3a95210"><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
|
||||
@ -999,13 +999,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#org4f62dcf">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org6f70dcf">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="org3556292" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b6a716" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1057,8 +1057,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8e81e2" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="orge8e81e2"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org69e2fe4" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org69e2fe4"></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}}
|
||||
@ -1076,7 +1076,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="orgcccb81a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65d06db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1143,8 +1143,8 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a9d1c7" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org1a9d1c7"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org2ecc3df" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org2ecc3df"></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
|
||||
@ -1165,7 +1165,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="org72e7c65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda49ac2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1205,10 +1205,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org150f72c" class="outline-2">
|
||||
<h2 id="org150f72c"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div id="outline-container-orgb990718" class="outline-2">
|
||||
<h2 id="orgb990718"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="org3af314c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f70e53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1274,8 +1274,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee1740d" class="outline-3">
|
||||
<h3 id="orgee1740d"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org325ca77" class="outline-3">
|
||||
<h3 id="org325ca77"><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
|
||||
@ -1283,7 +1283,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org06a1ab6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89b2e6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1350,8 +1350,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2e6102" class="outline-3">
|
||||
<h3 id="orge2e6102"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org7834e74" class="outline-3">
|
||||
<h3 id="org7834e74"><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
|
||||
@ -1359,7 +1359,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org1193607" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3cc8a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1399,13 +1399,13 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fb5a39" class="outline-2">
|
||||
<h2 id="org0fb5a39"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
<div id="outline-container-org7478ace" class="outline-2">
|
||||
<h2 id="org7478ace"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
</div>
|
||||
<div id="outline-container-org2127571" class="outline-2">
|
||||
<h2 id="org2127571"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
||||
<div id="outline-container-org99518ef" class="outline-2">
|
||||
<h2 id="org99518ef"><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="org0654f68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org537a4b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1458,15 +1458,15 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2162ecd" class="outline-2">
|
||||
<h2 id="org2162ecd"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div id="outline-container-org733ca31" class="outline-2">
|
||||
<h2 id="org733ca31"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
</div>
|
||||
<div id="outline-container-org2ffa8b8" class="outline-3">
|
||||
<h3 id="org2ffa8b8"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div id="outline-container-orga2ecbd4" class="outline-3">
|
||||
<h3 id="orga2ecbd4"><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="orga5dc64e"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<pre class="src src-python" id="org6adcc1c"><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
|
||||
@ -1519,7 +1519,7 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-25 Fri 12:16</p>
|
||||
<p class="date">Created: 2021-07-15 Thu 12:45</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