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scemama
parent
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commit
513ff3c518
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
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||||
<!-- 2021-06-18 Fri 10:05 -->
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<!-- 2021-06-18 Fri 10:11 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>TREXIO source code documentation</title>
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||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:05</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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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">
|
||||
<head>
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||||
<!-- 2021-06-18 Fri 10:05 -->
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||||
<!-- 2021-06-18 Fri 10:11 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>‎</title>
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||||
@ -232,8 +232,8 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2e23bc7">1. Text back end</a></li>
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||||
<li><a href="#org1c4e22a">2. HDF5 Back end</a></li>
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<li><a href="#org71c9589">1. Text back end</a></li>
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||||
<li><a href="#orgde3e700">2. HDF5 Back end</a></li>
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</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-org2e23bc7" class="outline-2">
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<h2 id="org2e23bc7"><span class="section-number-2">1</span> Text back end</h2>
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||||
<div id="outline-container-org71c9589" class="outline-2">
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<h2 id="org71c9589"><span class="section-number-2">1</span> Text back end</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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As the size of the dataset should be extensible, the simplest
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@ -256,8 +256,8 @@ The offset can be used with <code>fseek(69L*offset, SEEK_SET)</code>
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</div>
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||||
</div>
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||||
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<div id="outline-container-org1c4e22a" class="outline-2">
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<h2 id="org1c4e22a"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div id="outline-container-orgde3e700" class="outline-2">
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<h2 id="orgde3e700"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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We need to declare the number of rows of the dataset as
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@ -278,7 +278,7 @@ If the offset+num > nmax, we need to extend the dataset.
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</div>
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||||
</div>
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||||
<div id="postamble" class="status">
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||||
<p class="date">Created: 2021-06-18 Fri 10:05</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</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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||||
<!-- 2021-06-18 Fri 10:05 -->
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO source code documentation</title>
|
||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:05</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</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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||||
<!-- 2021-06-18 Fri 10:04 -->
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<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>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
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||||
<li><a href="#orgd372491">1. Coding conventions</a>
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||||
<li><a href="#org970af6f">1. Coding conventions</a>
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<ul>
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<li><a href="#orgeb0be24">1.1. Memory allocation</a></li>
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<li><a href="#org588f7a6">1.1. Memory allocation</a></li>
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</ul>
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</li>
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<li><a href="#org10c2596">2. Front end</a>
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<li><a href="#org9f62724">2. Front end</a>
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<ul>
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<li><a href="#orgf8000e7">2.1. Error handling</a></li>
|
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<li><a href="#org3a2297b">2.2. Back ends</a></li>
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<li><a href="#org3822302">2.3. Read/write behavior</a></li>
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<li><a href="#org6351435">2.4. TREXIO file type</a></li>
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<li><a href="#org9825bc0">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#org801cdf7">2.6. File opening</a></li>
|
||||
<li><a href="#orgf6b1755">2.7. File closing</a></li>
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||||
<li><a href="#org7d7a984">2.1. Error handling</a></li>
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<li><a href="#org52e903a">2.2. Back ends</a></li>
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<li><a href="#org591cb06">2.3. Read/write behavior</a></li>
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<li><a href="#org0786550">2.4. TREXIO file type</a></li>
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<li><a href="#org079b076">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#orge960f23">2.6. File opening</a></li>
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||||
<li><a href="#orgccd718a">2.7. File closing</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orgf1b8a43">3. Templates for front end</a>
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<li><a href="#orgd86fc81">3. Templates for front end</a>
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||||
<ul>
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||||
<li><a href="#org8ca4314">3.1. Description</a></li>
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||||
<li><a href="#org0a858a4">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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||||
<li><a href="#org710b9c8">3.1. Description</a></li>
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||||
<li><a href="#org62253aa">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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<ul>
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<li><a href="#org6c45cc8">3.2.1. C templates for front end</a></li>
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||||
<li><a href="#org3de94c3">3.2.2. Fortran templates for front end</a></li>
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||||
<li><a href="#org02da2af">3.2.1. C templates for front end</a></li>
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||||
<li><a href="#org89a84db">3.2.2. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org3159753">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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||||
<li><a href="#org2bf405e">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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||||
<ul>
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||||
<li><a href="#org323de15">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#orgf704e07">3.3.2. Fortran templates for front end</a></li>
|
||||
<li><a href="#org5c1ac83">3.3.1. C templates for front end</a></li>
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||||
<li><a href="#org241152f">3.3.2. Fortran templates for front end</a></li>
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||||
</ul>
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||||
</li>
|
||||
<li><a href="#org8d62996">3.4. Sparse data structures</a></li>
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||||
<li><a href="#org830963a">3.5. Templates for front end has/read/write a dataset of strings</a>
|
||||
<li><a href="#org18cdf2c">3.4. Sparse data structures</a></li>
|
||||
<li><a href="#org51ff3f9">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="#org124e041">3.5.1. Introduction</a></li>
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||||
<li><a href="#org8f0c674">3.5.2. C templates for front end</a></li>
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||||
<li><a href="#org802b1d0">3.5.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orge0a32e9">3.5.1. Introduction</a></li>
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||||
<li><a href="#org3f05111">3.5.2. C templates for front end</a></li>
|
||||
<li><a href="#org3759ac5">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="#org4c0b439">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<li><a href="#org3b95e5e">3.6. Templates for front end has/read/write a single string attribute</a>
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||||
<ul>
|
||||
<li><a href="#org70c0913">3.6.1. Introduction</a></li>
|
||||
<li><a href="#org4f1d779">3.6.2. C templates for front end</a></li>
|
||||
<li><a href="#orga4f1e9a">3.6.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orge2ce8e0">3.6.1. Introduction</a></li>
|
||||
<li><a href="#orge309a26">3.6.2. C templates for front end</a></li>
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||||
<li><a href="#org871fdf1">3.6.3. Fortran templates for front end</a></li>
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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="#org1f166fd">4. Fortran helper/wrapper functions</a></li>
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||||
<li><a href="#orgb31e492">4. Fortran helper/wrapper functions</a></li>
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||||
</ul>
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||||
</div>
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||||
</div>
|
||||
|
||||
<div id="outline-container-orgd372491" class="outline-2">
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||||
<h2 id="orgd372491"><span class="section-number-2">1</span> Coding conventions</h2>
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||||
<div id="outline-container-org970af6f" class="outline-2">
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||||
<h2 id="org970af6f"><span class="section-number-2">1</span> Coding conventions</h2>
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||||
<div 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-orgeb0be24" class="outline-3">
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||||
<h3 id="orgeb0be24"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||
<div id="outline-container-org588f7a6" class="outline-3">
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||||
<h3 id="org588f7a6"><span class="section-number-3">1.1</span> Memory allocation</h3>
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<div 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-org10c2596" class="outline-2">
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<h2 id="org10c2596"><span class="section-number-2">2</span> Front end</h2>
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<div id="outline-container-org9f62724" class="outline-2">
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<h2 id="org9f62724"><span class="section-number-2">2</span> Front end</h2>
|
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<div class="outline-text-2" id="text-2">
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<p>
|
||||
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-orgf8000e7" class="outline-3">
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||||
<h3 id="orgf8000e7"><span class="section-number-3">2.1</span> Error handling</h3>
|
||||
<div id="outline-container-org7d7a984" class="outline-3">
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||||
<h3 id="org7d7a984"><span class="section-number-3">2.1</span> Error handling</h3>
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||||
<div class="outline-text-3" id="text-2-1">
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||||
<table id="orgd7873fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<table id="org5fdf464" 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-org3a2297b" class="outline-3">
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<h3 id="org3a2297b"><span class="section-number-3">2.2</span> Back ends</h3>
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<div id="outline-container-org52e903a" class="outline-3">
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<h3 id="org52e903a"><span class="section-number-3">2.2</span> Back ends</h3>
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<div 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-org3822302" class="outline-3">
|
||||
<h3 id="org3822302"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||
<div id="outline-container-org591cb06" class="outline-3">
|
||||
<h3 id="org591cb06"><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
|
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@ -812,8 +812,8 @@ concurrent programs, the behavior is not specified.
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||||
</p>
|
||||
</div>
|
||||
</div>
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<div id="outline-container-org6351435" class="outline-3">
|
||||
<h3 id="org6351435"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div id="outline-container-org0786550" class="outline-3">
|
||||
<h3 id="org0786550"><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-org9825bc0" class="outline-3">
|
||||
<h3 id="org9825bc0"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div id="outline-container-org079b076" class="outline-3">
|
||||
<h3 id="org079b076"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div 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-org801cdf7" class="outline-3">
|
||||
<h3 id="org801cdf7"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div id="outline-container-orge960f23" class="outline-3">
|
||||
<h3 id="orge960f23"><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-orgf6b1755" class="outline-3">
|
||||
<h3 id="orgf6b1755"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div id="outline-container-orgccd718a" class="outline-3">
|
||||
<h3 id="orgccd718a"><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-orgf1b8a43" class="outline-2">
|
||||
<h2 id="orgf1b8a43"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div id="outline-container-orgd86fc81" class="outline-2">
|
||||
<h2 id="orgd86fc81"><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-org8ca4314" class="outline-3">
|
||||
<h3 id="org8ca4314"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div id="outline-container-org710b9c8" class="outline-3">
|
||||
<h3 id="org710b9c8"><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-org0a858a4" class="outline-3">
|
||||
<h3 id="org0a858a4"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-org62253aa" class="outline-3">
|
||||
<h3 id="org62253aa"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div 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-org6c45cc8" class="outline-4">
|
||||
<h4 id="org6c45cc8"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org02da2af" class="outline-4">
|
||||
<h4 id="org02da2af"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div 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-org3de94c3" class="outline-4">
|
||||
<h4 id="org3de94c3"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org89a84db" class="outline-4">
|
||||
<h4 id="org89a84db"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div 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-org3159753" class="outline-3">
|
||||
<h3 id="org3159753"><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-org2bf405e" class="outline-3">
|
||||
<h3 id="org2bf405e"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||
<div 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-org323de15" class="outline-4">
|
||||
<h4 id="org323de15"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org5c1ac83" class="outline-4">
|
||||
<h4 id="org5c1ac83"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div 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-orgf704e07" class="outline-4">
|
||||
<h4 id="orgf704e07"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org241152f" class="outline-4">
|
||||
<h4 id="org241152f"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div 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-org8d62996" class="outline-3">
|
||||
<h3 id="org8d62996"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div id="outline-container-org18cdf2c" class="outline-3">
|
||||
<h3 id="org18cdf2c"><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-org830963a" class="outline-3">
|
||||
<h3 id="org830963a"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org51ff3f9" class="outline-3">
|
||||
<h3 id="org51ff3f9"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
</div>
|
||||
<div id="outline-container-org124e041" class="outline-4">
|
||||
<h4 id="org124e041"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge0a32e9" class="outline-4">
|
||||
<h4 id="orge0a32e9"><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-org8f0c674" class="outline-4">
|
||||
<h4 id="org8f0c674"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org3f05111" class="outline-4">
|
||||
<h4 id="org3f05111"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div 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-org802b1d0" class="outline-4">
|
||||
<h4 id="org802b1d0"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org3759ac5" class="outline-4">
|
||||
<h4 id="org3759ac5"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div 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-org4c0b439" class="outline-3">
|
||||
<h3 id="org4c0b439"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org3b95e5e" class="outline-3">
|
||||
<h3 id="org3b95e5e"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
</div>
|
||||
<div id="outline-container-org70c0913" class="outline-4">
|
||||
<h4 id="org70c0913"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge2ce8e0" class="outline-4">
|
||||
<h4 id="orge2ce8e0"><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-org4f1d779" class="outline-4">
|
||||
<h4 id="org4f1d779"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-orge309a26" class="outline-4">
|
||||
<h4 id="orge309a26"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div 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-orga4f1e9a" class="outline-4">
|
||||
<h4 id="orga4f1e9a"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org871fdf1" class="outline-4">
|
||||
<h4 id="org871fdf1"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div 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-org1f166fd" class="outline-2">
|
||||
<h2 id="org1f166fd"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div id="outline-container-orgb31e492" class="outline-2">
|
||||
<h2 id="orgb31e492"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
||||
@ -3064,7 +3064,7 @@ two code are identical, i.e. if the <code>assert</code> statement pass.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:04</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-06-18 Fri 10:04 -->
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<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="#org58b2a19">1. HDF5 back end</a>
|
||||
<li><a href="#orgbc531d0">1. HDF5 back end</a>
|
||||
<ul>
|
||||
<li><a href="#org301730b">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org59abb7b">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org6f3ebe3">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org98fc37b">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#org75fb682">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org487efb2">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org32dc3e9">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
<li><a href="#orga280a11">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgd154056">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org25570c3">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org285e9eb">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#org997fd49">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org8424a2e">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org7bc5cfd">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58b2a19" class="outline-2">
|
||||
<h2 id="org58b2a19"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div id="outline-container-orgbc531d0" class="outline-2">
|
||||
<h2 id="orgbc531d0"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org301730b" class="outline-3">
|
||||
<h3 id="org301730b"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div id="outline-container-orga280a11" class="outline-3">
|
||||
<h3 id="orga280a11"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div 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-org59abb7b" class="outline-3">
|
||||
<h3 id="org59abb7b"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div id="outline-container-orgd154056" class="outline-3">
|
||||
<h3 id="orgd154056"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div 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-org6f3ebe3" class="outline-3">
|
||||
<h3 id="org6f3ebe3"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div id="outline-container-org25570c3" class="outline-3">
|
||||
<h3 id="org25570c3"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div 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-org98fc37b" class="outline-3">
|
||||
<h3 id="org98fc37b"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-org285e9eb" class="outline-3">
|
||||
<h3 id="org285e9eb"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -566,8 +566,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75fb682" class="outline-3">
|
||||
<h3 id="org75fb682"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-org997fd49" class="outline-3">
|
||||
<h3 id="org997fd49"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -696,8 +696,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org487efb2" class="outline-3">
|
||||
<h3 id="org487efb2"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org8424a2e" class="outline-3">
|
||||
<h3 id="org8424a2e"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -901,8 +901,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32dc3e9" class="outline-3">
|
||||
<h3 id="org32dc3e9"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org7bc5cfd" class="outline-3">
|
||||
<h3 id="org7bc5cfd"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1029,7 +1029,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:04</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-06-18 Fri 10:05 -->
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<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="#orgdf79856">1. TEXT back end</a>
|
||||
<li><a href="#org2f60352">1. TEXT back end</a>
|
||||
<ul>
|
||||
<li><a href="#org38975b9">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org0dc01fc">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#orgd16dd13">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org31b7171">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org29bac34">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#orgd2f9f6c">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org2ce5b90">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#orga1fd5df">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#orga0a720b">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org097178e">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#org2f6e53c">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#org9ad8a6c">1.12. RDM struct (hard-coded)</a>
|
||||
<li><a href="#orgadbc377">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org406ec75">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#orgb85678e">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org3b6a14f">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#orgdf2b982">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#org1c11f90">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#orgbcd69e6">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#org1eb11bb">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#org580e33a">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#orgb1e1ef6">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#orgc05a3a6">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#org61c9c70">1.12. RDM struct (hard-coded)</a>
|
||||
<ul>
|
||||
<li><a href="#org430cee5">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#org8f15c39">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#org934750d">1.12.3. Free memory</a></li>
|
||||
<li><a href="#orgfb7bc52">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orgb095233">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orge44c573">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#orgc6e16dc">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#orga95c1f8">1.12.3. Free memory</a></li>
|
||||
<li><a href="#org8cd6e50">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org7aabc1f">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf79856" class="outline-2">
|
||||
<h2 id="orgdf79856"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div id="outline-container-org2f60352" class="outline-2">
|
||||
<h2 id="org2f60352"><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-org38975b9" class="outline-3">
|
||||
<h3 id="org38975b9"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div id="outline-container-orgadbc377" class="outline-3">
|
||||
<h3 id="orgadbc377"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div 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-org0dc01fc" class="outline-3">
|
||||
<h3 id="org0dc01fc"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div id="outline-container-org406ec75" class="outline-3">
|
||||
<h3 id="org406ec75"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div 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-orgd16dd13" class="outline-3">
|
||||
<h3 id="orgd16dd13"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div id="outline-container-orgb85678e" class="outline-3">
|
||||
<h3 id="orgb85678e"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div 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-org31b7171" class="outline-3">
|
||||
<h3 id="org31b7171"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div id="outline-container-org3b6a14f" class="outline-3">
|
||||
<h3 id="org3b6a14f"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div 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-org29bac34" class="outline-3">
|
||||
<h3 id="org29bac34"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div id="outline-container-orgdf2b982" class="outline-3">
|
||||
<h3 id="orgdf2b982"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div 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-orgd2f9f6c" class="outline-3">
|
||||
<h3 id="orgd2f9f6c"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div id="outline-container-org1c11f90" class="outline-3">
|
||||
<h3 id="org1c11f90"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div 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-org2ce5b90" class="outline-3">
|
||||
<h3 id="org2ce5b90"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div id="outline-container-orgbcd69e6" class="outline-3">
|
||||
<h3 id="orgbcd69e6"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div 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-orga1fd5df" class="outline-3">
|
||||
<h3 id="orga1fd5df"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div id="outline-container-org1eb11bb" class="outline-3">
|
||||
<h3 id="org1eb11bb"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div 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-orga0a720b" class="outline-3">
|
||||
<h3 id="orga0a720b"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div id="outline-container-org580e33a" class="outline-3">
|
||||
<h3 id="org580e33a"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div 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-org097178e" class="outline-3">
|
||||
<h3 id="org097178e"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div id="outline-container-orgb1e1ef6" class="outline-3">
|
||||
<h3 id="orgb1e1ef6"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div 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-org2f6e53c" class="outline-3">
|
||||
<h3 id="org2f6e53c"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div id="outline-container-orgc05a3a6" class="outline-3">
|
||||
<h3 id="orgc05a3a6"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div 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-org9ad8a6c" class="outline-3">
|
||||
<h3 id="org9ad8a6c"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div id="outline-container-org61c9c70" class="outline-3">
|
||||
<h3 id="org61c9c70"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div class="outline-text-3" id="text-1-12">
|
||||
</div>
|
||||
<div id="outline-container-org430cee5" class="outline-4">
|
||||
<h4 id="org430cee5"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div id="outline-container-orge44c573" class="outline-4">
|
||||
<h4 id="orge44c573"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div 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-org8f15c39" class="outline-4">
|
||||
<h4 id="org8f15c39"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div id="outline-container-orgc6e16dc" class="outline-4">
|
||||
<h4 id="orgc6e16dc"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div 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-org934750d" class="outline-4">
|
||||
<h4 id="org934750d"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div id="outline-container-orga95c1f8" class="outline-4">
|
||||
<h4 id="orga95c1f8"><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-orgfb7bc52" class="outline-4">
|
||||
<h4 id="orgfb7bc52"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-org8cd6e50" class="outline-4">
|
||||
<h4 id="org8cd6e50"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div 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-orgb095233" class="outline-4">
|
||||
<h4 id="orgb095233"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-org7aabc1f" class="outline-4">
|
||||
<h4 id="org7aabc1f"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div class="outline-text-4" id="text-1-12-5">
|
||||
<p>
|
||||
<code>two_e</code> is a sparse data structure, which can be too large to fit
|
||||
@ -1612,7 +1612,7 @@ file for each sparse float structure.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:05</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
337
trex.html
337
trex.html
@ -3,11 +3,12 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-06-18 Fri 10:05 -->
|
||||
<!-- 2021-06-18 Fri 10:11 -->
|
||||
<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>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX-CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -179,6 +180,79 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
||||
/**
|
||||
*
|
||||
* @source: org-info.js
|
||||
*
|
||||
* @licstart The following is the entire license notice for the
|
||||
* JavaScript code in org-info.js.
|
||||
*
|
||||
* Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
||||
*
|
||||
*
|
||||
* The JavaScript code in this tag is free software: you can
|
||||
* redistribute it and/or modify it under the terms of the GNU
|
||||
* General Public License (GNU GPL) as published by the Free Software
|
||||
* Foundation, either version 3 of the License, or (at your option)
|
||||
* any later version. The code is distributed WITHOUT ANY WARRANTY;
|
||||
* without even the implied warranty of MERCHANTABILITY or FITNESS
|
||||
* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
||||
*
|
||||
* As additional permission under GNU GPL version 3 section 7, you
|
||||
* may distribute non-source (e.g., minimized or compacted) forms of
|
||||
* that code without the copy of the GNU GPL normally required by
|
||||
* section 4, provided you include this license notice and a URL
|
||||
* through which recipients can access the Corresponding Source.
|
||||
*
|
||||
* @licend The above is the entire license notice
|
||||
* for the JavaScript code in org-info.js.
|
||||
*
|
||||
*/
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
|
||||
/*
|
||||
@licstart The following is the entire license notice for the
|
||||
JavaScript code in this tag.
|
||||
|
||||
Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
||||
|
||||
The JavaScript code in this tag is free software: you can
|
||||
redistribute it and/or modify it under the terms of the GNU
|
||||
General Public License (GNU GPL) as published by the Free Software
|
||||
Foundation, either version 3 of the License, or (at your option)
|
||||
any later version. The code is distributed WITHOUT ANY WARRANTY;
|
||||
without even the implied warranty of MERCHANTABILITY or FITNESS
|
||||
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
||||
|
||||
As additional permission under GNU GPL version 3 section 7, you
|
||||
may distribute non-source (e.g., minimized or compacted) forms of
|
||||
that code without the copy of the GNU GPL normally required by
|
||||
section 4, provided you include this license notice and a URL
|
||||
through which recipients can access the Corresponding Source.
|
||||
|
||||
|
||||
@licend The above is the entire license notice
|
||||
for the JavaScript code in this tag.
|
||||
*/
|
||||
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
org_html_manager.set("TOC_DEPTH", "4");
|
||||
org_html_manager.set("LINK_HOME", "index.html");
|
||||
org_html_manager.set("LINK_UP", "");
|
||||
org_html_manager.set("LOCAL_TOC", "1");
|
||||
org_html_manager.set("VIEW_BUTTONS", "0");
|
||||
org_html_manager.set("MOUSE_HINT", "underline");
|
||||
org_html_manager.set("FIXED_TOC", "0");
|
||||
org_html_manager.set("TOC", "1");
|
||||
org_html_manager.set("VIEW", "info");
|
||||
org_html_manager.setup(); // activate after the parameters are set
|
||||
/*]]>*///-->
|
||||
</script>
|
||||
<script type="text/javascript">
|
||||
/*
|
||||
@licstart The following is the entire license notice for the
|
||||
@ -249,34 +323,38 @@ for the JavaScript code in this tag.
|
||||
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<div id="org-div-home-and-up">
|
||||
<a accesskey="h" href=""> UP </a>
|
||||
|
|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
||||
</div><div id="content">
|
||||
<h1 class="title">TREX Configuration file</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb6158c1">1. Metadata</a></li>
|
||||
<li><a href="#orgc9a321e">2. Electron</a></li>
|
||||
<li><a href="#orga2691e7">3. Nucleus</a></li>
|
||||
<li><a href="#orgdf378d7">4. <span class="todo TODO">TODO</span> Effective core potentials</a></li>
|
||||
<li><a href="#org333dacd">5. Basis set</a></li>
|
||||
<li><a href="#org40e22c2">6. Atomic orbitals</a>
|
||||
<li><a href="#orge32abe7">1. Metadata</a></li>
|
||||
<li><a href="#orge148b79">2. Electron</a></li>
|
||||
<li><a href="#org5ad181f">3. Nucleus</a></li>
|
||||
<li><a href="#org5dbf506">4. <span class="todo TODO">TODO</span> Effective core potentials</a></li>
|
||||
<li><a href="#org4cf314f">5. Basis set</a></li>
|
||||
<li><a href="#org09b57c5">6. Atomic orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#ao_one_e">6.1. One-electron integrals</a></li>
|
||||
<li><a href="#ao_two_e">6.2. Two-electron integrals</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4414d62">7. Molecular orbitals</a>
|
||||
<li><a href="#orgfc4b353">7. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org4368ff2">7.1. One-electron integrals</a></li>
|
||||
<li><a href="#orga7385ca">7.2. Two-electron integrals</a></li>
|
||||
<li><a href="#org45b638d">7.1. One-electron integrals</a></li>
|
||||
<li><a href="#org2627250">7.2. Two-electron integrals</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7519713">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#org3317adc">9. <span class="todo TODO">TODO</span> Reduced density matrices</a></li>
|
||||
<li><a href="#orgad316e1">10. Appendix</a>
|
||||
<li><a href="#org5c4025f">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#orgfd8e1a8">9. <span class="todo TODO">TODO</span> Reduced density matrices</a></li>
|
||||
<li><a href="#org6357806">10. Appendix</a>
|
||||
<ul>
|
||||
<li><a href="#orgab94cc9">10.1. Python script from table to json</a></li>
|
||||
<li><a href="#orgac52743">10.1. Python script from table to json</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -301,8 +379,8 @@ arrays are 0-base. Hence, we introduce the <code>index</code> type which is an
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6158c1" class="outline-2">
|
||||
<h2 id="orgb6158c1"><span class="section-number-2">1</span> Metadata</h2>
|
||||
<div id="outline-container-orge32abe7" class="outline-2">
|
||||
<h2 id="orge32abe7"><span class="section-number-2">1</span> Metadata</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
As we expect our files to be archived in open-data repositories, we
|
||||
@ -312,7 +390,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="org590bd59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97241fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -361,29 +439,18 @@ authors of the file, and a textual description.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"metadata"</span>: {
|
||||
<span style="color: #8b2252;">"code_num"</span> : [ <span style="color: #8b2252;">"int"</span>, [] ]
|
||||
, <span style="color: #8b2252;">"code"</span> : [ <span style="color: #8b2252;">"str"</span>, [ <span style="color: #8b2252;">"metadata.code_num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"author_num"</span> : [ <span style="color: #8b2252;">"int"</span>, [] ]
|
||||
, <span style="color: #8b2252;">"author"</span> : [ <span style="color: #8b2252;">"str"</span>, [ <span style="color: #8b2252;">"metadata.author_num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"description"</span> : [ <span style="color: #8b2252;">"str"</span>, [] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9a321e" class="outline-2">
|
||||
<h2 id="orgc9a321e"><span class="section-number-2">2</span> Electron</h2>
|
||||
<div id="outline-container-orge148b79" class="outline-2">
|
||||
<h2 id="orge148b79"><span class="section-number-2">2</span> Electron</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
We consider wave functions expressed in the spin-free formalism, where
|
||||
the number of ↑ and ↓ electrons is fixed.
|
||||
</p>
|
||||
|
||||
<table id="orgcb2981b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00d9f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -411,26 +478,18 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"electron"</span>: {
|
||||
<span style="color: #8b2252;">"up_num"</span> : [ <span style="color: #8b2252;">"int"</span>, [] ]
|
||||
, <span style="color: #8b2252;">"dn_num"</span> : [ <span style="color: #8b2252;">"int"</span>, [] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2691e7" class="outline-2">
|
||||
<h2 id="orga2691e7"><span class="section-number-2">3</span> Nucleus</h2>
|
||||
<div id="outline-container-org5ad181f" class="outline-2">
|
||||
<h2 id="org5ad181f"><span class="section-number-2">3</span> Nucleus</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The nuclei are considered as fixed point charges. Coordinates are
|
||||
given in Cartesian \((x,y,z)\) format.
|
||||
</p>
|
||||
|
||||
<table id="org2723b25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd12dc77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -479,22 +538,11 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"nucleus"</span>: {
|
||||
<span style="color: #8b2252;">"num"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"charge"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"coord"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"3"</span> ] ]
|
||||
, <span style="color: #8b2252;">"label"</span> : [ <span style="color: #8b2252;">"str"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"point_group"</span> : [ <span style="color: #8b2252;">"str"</span> , [] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf378d7" class="outline-2">
|
||||
<h2 id="orgdf378d7"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials</h2>
|
||||
<div id="outline-container-org5dbf506" class="outline-2">
|
||||
<h2 id="org5dbf506"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
An effective core potential (ECP) \(V_A^{\text{pp}}\) replacing the
|
||||
@ -539,7 +587,7 @@ letters are parameters.
|
||||
<li>\(\hat{V}_\text{ecp,nl} = \sum_A \hat{V}_A^{\text{nl}}\) : non-local component</li>
|
||||
</ul>
|
||||
|
||||
<table id="orgd85f66b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91446fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -637,29 +685,11 @@ letters are parameters.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"ecp"</span>: {
|
||||
<span style="color: #8b2252;">"lmax_plus_1"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"z_core"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"local_n"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"local_num_n_max"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"local_exponent"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"ecp.local_num_n_max"</span> ] ]
|
||||
, <span style="color: #8b2252;">"local_coef"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"ecp.local_num_n_max"</span> ] ]
|
||||
, <span style="color: #8b2252;">"local_power"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"ecp.local_num_n_max"</span> ] ]
|
||||
, <span style="color: #8b2252;">"non_local_n"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"non_local_num_n_max"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"non_local_exponent"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"ecp.non_local_num_n_max"</span> ] ]
|
||||
, <span style="color: #8b2252;">"non_local_coef"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"ecp.non_local_num_n_max"</span> ] ]
|
||||
, <span style="color: #8b2252;">"non_local_power"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span>, <span style="color: #8b2252;">"ecp.non_local_num_n_max"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org333dacd" class="outline-2">
|
||||
<h2 id="org333dacd"><span class="section-number-2">5</span> Basis set</h2>
|
||||
<div id="outline-container-org4cf314f" class="outline-2">
|
||||
<h2 id="org4cf314f"><span class="section-number-2">5</span> Basis set</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
We consider here basis functions centered on nuclei. Hence, we enable
|
||||
@ -712,7 +742,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
|
||||
All the basis set parameters are stored in one-dimensional arrays:
|
||||
</p>
|
||||
|
||||
<table id="orga02be59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org844859f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -811,24 +841,6 @@ All the basis set parameters are stored in one-dimensional arrays:
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"basis"</span>: {
|
||||
<span style="color: #8b2252;">"type"</span> : [ <span style="color: #8b2252;">"str"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"num"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"prim_num"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"nucleus_index"</span> : [ <span style="color: #8b2252;">"index"</span>, [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"nucleus_shell_num"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"nucleus.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"shell_ang_mom"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"basis.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"shell_prim_num"</span> : [ <span style="color: #8b2252;">"int"</span> , [ <span style="color: #8b2252;">"basis.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"shell_factor"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"basis.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"shell_prim_index"</span> : [ <span style="color: #8b2252;">"index"</span>, [ <span style="color: #8b2252;">"basis.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"exponent"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"basis.prim_num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"coefficient"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"basis.prim_num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"prim_factor"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"basis.prim_num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
||||
format), where both the AOs and primitives are considered normalized:
|
||||
@ -891,8 +903,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40e22c2" class="outline-2">
|
||||
<h2 id="org40e22c2"><span class="section-number-2">6</span> Atomic orbitals</h2>
|
||||
<div id="outline-container-org09b57c5" class="outline-2">
|
||||
<h2 id="org09b57c5"><span class="section-number-2">6</span> Atomic orbitals</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -940,13 +952,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#org333dacd">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org4cf314f">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="orgde4a554" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org307d91a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -988,20 +1000,10 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"ao"</span>: {
|
||||
<span style="color: #8b2252;">"cartesian"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"num"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"shell"</span> : [ <span style="color: #8b2252;">"index"</span>, [ <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"normalization"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fdc299" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org3fdc299"></a><span class="section-number-3">6.1</span> One-electron integrals</h3>
|
||||
<div id="outline-container-org0873fee" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org0873fee"></a><span class="section-number-3">6.1</span> One-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-ao_one_e">
|
||||
<ul class="org-ul">
|
||||
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
||||
@ -1019,7 +1021,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org552a8a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4904f06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1075,23 +1077,11 @@ over atomic orbitals.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"ao_1e_int"</span>: {
|
||||
<span style="color: #8b2252;">"overlap"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"kinetic"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"potential_n_e"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"ecp_local"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"ecp_non_local"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"core_hamiltonian"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13663b7" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org13663b7"></a><span class="section-number-3">6.2</span> Two-electron integrals</h3>
|
||||
<div id="outline-container-orge47a1be" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="orge47a1be"></a><span class="section-number-3">6.2</span> Two-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-ao_two_e">
|
||||
<p>
|
||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||
@ -1112,7 +1102,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="orga8584cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd20ab11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1140,22 +1130,14 @@ notation.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"ao_2e_int"</span>: {
|
||||
<span style="color: #8b2252;">"eri"</span> : [ <span style="color: #8b2252;">"float sparse"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"eri_lr"</span> : [ <span style="color: #8b2252;">"float sparse"</span>, [ <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4414d62" class="outline-2">
|
||||
<h2 id="org4414d62"><span class="section-number-2">7</span> Molecular orbitals</h2>
|
||||
<div id="outline-container-orgfc4b353" class="outline-2">
|
||||
<h2 id="orgfc4b353"><span class="section-number-2">7</span> Molecular orbitals</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="org8966ae3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org198591e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1211,22 +1193,10 @@ notation.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"mo"</span>: {
|
||||
<span style="color: #8b2252;">"type"</span> : [ <span style="color: #8b2252;">"str"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"num"</span> : [ <span style="color: #8b2252;">"int"</span> , [] ]
|
||||
, <span style="color: #8b2252;">"coefficient"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"ao.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"class"</span> : [ <span style="color: #8b2252;">"str"</span> , [ <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"symmetry"</span> : [ <span style="color: #8b2252;">"str"</span> , [ <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"occupation"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4368ff2" class="outline-3">
|
||||
<h3 id="org4368ff2"><span class="section-number-3">7.1</span> One-electron integrals</h3>
|
||||
<div id="outline-container-org45b638d" class="outline-3">
|
||||
<h3 id="org45b638d"><span class="section-number-3">7.1</span> One-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1234,7 +1204,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org7506b23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80c6f81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1290,23 +1260,11 @@ the basis of molecular orbitals.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"mo_1e_int"</span>: {
|
||||
<span style="color: #8b2252;">"overlap"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"kinetic"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"potential_n_e"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"ecp_local"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"ecp_non_local"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"core_hamiltonian"</span> : [ <span style="color: #8b2252;">"float"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7385ca" class="outline-3">
|
||||
<h3 id="orga7385ca"><span class="section-number-3">7.2</span> Two-electron integrals</h3>
|
||||
<div id="outline-container-org2627250" class="outline-3">
|
||||
<h3 id="org2627250"><span class="section-number-3">7.2</span> Two-electron integrals</h3>
|
||||
<div class="outline-text-3" id="text-7-2">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1314,7 +1272,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org54ff42d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4299ba0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1342,25 +1300,17 @@ the basis of molecular orbitals.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"mo_2e_int"</span>: {
|
||||
<span style="color: #8b2252;">"eri"</span> : [ <span style="color: #8b2252;">"float sparse"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"eri_lr"</span> : [ <span style="color: #8b2252;">"float sparse"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
} ,
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7519713" class="outline-2">
|
||||
<h2 id="org7519713"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
<div id="outline-container-org5c4025f" class="outline-2">
|
||||
<h2 id="org5c4025f"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
</div>
|
||||
<div id="outline-container-org3317adc" class="outline-2">
|
||||
<h2 id="org3317adc"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices</h2>
|
||||
<div id="outline-container-orgfd8e1a8" class="outline-2">
|
||||
<h2 id="orgfd8e1a8"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<table id="org3b04497" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b33d2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1396,28 +1346,18 @@ the basis of molecular orbitals.
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #8b2252;">"rdm"</span>: {
|
||||
<span style="color: #8b2252;">"one_e"</span> : [ <span style="color: #8b2252;">"float"</span> , [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"one_e_up"</span> : [ <span style="color: #8b2252;">"float"</span> , [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"one_e_dn"</span> : [ <span style="color: #8b2252;">"float"</span> , [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
, <span style="color: #8b2252;">"two_e"</span> : [ <span style="color: #8b2252;">"float sparse"</span>, [ <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span>, <span style="color: #8b2252;">"mo.num"</span> ] ]
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad316e1" class="outline-2">
|
||||
<h2 id="orgad316e1"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div id="outline-container-org6357806" class="outline-2">
|
||||
<h2 id="org6357806"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
</div>
|
||||
<div id="outline-container-orgab94cc9" class="outline-3">
|
||||
<h3 id="orgab94cc9"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div id="outline-container-orgac52743" class="outline-3">
|
||||
<h3 id="orgac52743"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div class="outline-text-3" id="text-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgddec991"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<pre class="src src-python" id="org6a85579"><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
|
||||
@ -1475,7 +1415,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-06-18 Fri 10:05</p>
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-06-18 Fri 10:11</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