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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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<head>
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<!-- 2021-11-02 Tue 20:53 -->
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<!-- 2021-11-03 Wed 09:29 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>TREXIO source code documentation</title>
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<title>TREXIO source code documentation</title>
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@ -343,7 +343,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX-CoE</p>
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<p class="author">Author: TREX-CoE</p>
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<p class="date">Created: 2021-11-02 Tue 20:53</p>
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<p class="date">Created: 2021-11-03 Wed 09:29</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</body>
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Sparse.html
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Sparse.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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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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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-11-02 Tue 20:53 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>‎</title>
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<title>‎</title>
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@ -232,8 +232,8 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org9dfe786">1. Text back end</a></li>
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<li><a href="#org0f1d8ca">1. Text back end</a></li>
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<li><a href="#org8d498dd">2. HDF5 Back end</a></li>
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<li><a href="#org45a29f6">2. HDF5 Back end</a></li>
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</ul>
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</ul>
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</div>
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</div>
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See templator<sub>front.org</sub>
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See templator<sub>front.org</sub>
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</p>
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</p>
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<div id="outline-container-org9dfe786" class="outline-2">
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<div id="outline-container-org0f1d8ca" class="outline-2">
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<h2 id="org9dfe786"><span class="section-number-2">1</span> Text back end</h2>
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<h2 id="org0f1d8ca"><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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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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As the size of the dataset should be extensible, the simplest
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As the size of the dataset should be extensible, the simplest
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@ -256,8 +256,8 @@ The offset can be used with <code>fseek(69L*offset, SEEK_SET)</code>
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org8d498dd" class="outline-2">
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<div id="outline-container-org45a29f6" class="outline-2">
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<h2 id="org8d498dd"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<h2 id="org45a29f6"><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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<div class="outline-text-2" id="text-2">
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<p>
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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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We need to declare the number of rows of the dataset as
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="date">Created: 2021-11-02 Tue 20:53</p>
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<p class="date">Created: 2021-11-03 Wed 09:29</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</div>
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</body>
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</body>
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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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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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-11-02 Tue 20:53 -->
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<!-- 2021-11-03 Wed 09:29 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>TREXIO source code documentation</title>
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<title>TREXIO source code documentation</title>
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@ -343,7 +343,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX-CoE</p>
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<p class="author">Author: TREX-CoE</p>
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<p class="date">Created: 2021-11-02 Tue 20:53</p>
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<p class="date">Created: 2021-11-03 Wed 09:29</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</div>
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</body>
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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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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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Front end API</title>
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<title>Front end API</title>
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org3ecc36f">1. Coding conventions</a>
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<li><a href="#org95e23c7">1. Coding conventions</a>
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<ul>
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<ul>
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<li><a href="#org171f541">1.1. Memory allocation</a></li>
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<li><a href="#orgc47e7fd">1.1. Memory allocation</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#org3650871">2. Front end</a>
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<li><a href="#orgfa74347">2. Front end</a>
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<ul>
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<ul>
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<li><a href="#org0771e31">2.1. Error handling</a>
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<li><a href="#orga54aac4">2.1. Error handling</a>
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<ul>
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<ul>
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<li><a href="#org2457096">2.1.1. Decoding errors</a>
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<li><a href="#org9aa71e2">2.1.1. Decoding errors</a>
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<ul>
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<ul>
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<li><a href="#org4b5879e">2.1.1.1. C source code</a></li>
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<li><a href="#org8358574">2.1.1.1. C source code</a></li>
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<li><a href="#org19fd21b">2.1.1.2. Fortran interface</a></li>
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<li><a href="#orga917412">2.1.1.2. Fortran interface</a></li>
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<li><a href="#orga02bfb0">2.1.1.3. Python interface</a></li>
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<li><a href="#org27115ea">2.1.1.3. Python interface</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orged3002f">2.2. Back ends</a>
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<li><a href="#org50aa890">2.2. Back ends</a>
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<ul>
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<ul>
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<li><a href="#orge634257">2.2.1. C</a></li>
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<li><a href="#orge0c1eb9">2.2.1. C</a></li>
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<li><a href="#orgdc2ae9a">2.2.2. Fortran</a></li>
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<li><a href="#org260abdb">2.2.2. Fortran</a></li>
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<li><a href="#orgd03832b">2.2.3. Python</a></li>
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<li><a href="#org4499e3e">2.2.3. Python</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orgcc5a1f1">2.3. Read/write behavior</a></li>
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<li><a href="#org473f060">2.3. Read/write behavior</a></li>
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<li><a href="#org44cfb9c">2.4. TREXIO file type</a>
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<li><a href="#org3973cc1">2.4. TREXIO file type</a>
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<ul>
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<ul>
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<li><a href="#org64f2df6">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
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<li><a href="#org14418b8">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orge1bd46d">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#orge237bb5">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#orgb798019">2.6. File opening</a>
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<li><a href="#org2ff65b4">2.6. File opening</a>
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<ul>
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<ul>
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<li><a href="#org031b799">2.6.1. C</a></li>
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<li><a href="#orgeb04f92">2.6.1. C</a></li>
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<li><a href="#org5825ea2">2.6.2. Fortran</a></li>
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<li><a href="#org0360a10">2.6.2. Fortran</a></li>
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<li><a href="#org5d859b3">2.6.3. Python</a></li>
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<li><a href="#orgb67ea9f">2.6.3. Python</a></li>
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<li><a href="#org357ea23">2.6.4. Zero-based versus one-based arrays of indices</a></li>
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<li><a href="#orgc51fe1e">2.6.4. Zero-based versus one-based arrays of indices</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orgbfef165">2.7. File closing</a>
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<li><a href="#org6d82da2">2.7. File closing</a>
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<ul>
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<ul>
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<li><a href="#org238381c">2.7.1. C</a></li>
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<li><a href="#org380ec63">2.7.1. C</a></li>
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<li><a href="#orgc38d59f">2.7.2. Fortran</a></li>
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<li><a href="#org819adcf">2.7.2. Fortran</a></li>
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<li><a href="#orgd861992">2.7.3. Python</a></li>
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<li><a href="#orga807798">2.7.3. Python</a></li>
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</ul>
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</ul>
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</li>
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<li><a href="#orgbf5bef7">3. Templates for front end</a>
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<li><a href="#orgbf2c7a0">3. Templates for front end</a>
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<ul>
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<ul>
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<li><a href="#org027dca3">3.1. Description</a></li>
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<li><a href="#org0ab196d">3.1. Description</a></li>
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<li><a href="#org1fa2fcf">3.2. Templates for front end has/read/write a single numerical attribute</a>
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<li><a href="#org9c9274d">3.2. Templates for front end has/read/write a single numerical attribute</a>
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<ul>
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<ul>
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<li><a href="#org2a71620">3.2.1. Introduction</a></li>
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<li><a href="#org2ddbed8">3.2.1. Introduction</a></li>
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<li><a href="#org875401d">3.2.2. C templates for front end</a>
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<li><a href="#org5855868">3.2.2. C templates for front end</a>
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<ul>
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<li><a href="#org98b2f60">3.2.2.1. Function declarations</a></li>
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<li><a href="#org9b094fb">3.2.2.1. Function declarations</a></li>
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<li><a href="#orga2bff69">3.2.2.2. Source code for double precision functions</a></li>
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<li><a href="#orga838cc6">3.2.2.2. Source code for double precision functions</a></li>
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<li><a href="#org9a961e2">3.2.2.3. Source code for single precision functions</a></li>
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<li><a href="#orgfdfade3">3.2.2.3. Source code for single precision functions</a></li>
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<li><a href="#org7e328bb">3.2.2.4. Source code for default functions</a></li>
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<li><a href="#orge895d2f">3.2.2.4. Source code for default functions</a></li>
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</ul>
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</ul>
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</li>
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<li><a href="#org56ab3f4">3.2.3. Fortran templates for front end</a></li>
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<li><a href="#org2be5a57">3.2.3. Fortran templates for front end</a></li>
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<li><a href="#orgd09449d">3.2.4. Python templates for front end</a></li>
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<li><a href="#orgb5aee71">3.2.4. Python templates for front end</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#org982e713">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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<li><a href="#orgb466703">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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<ul>
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<ul>
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<li><a href="#org9381a80">3.3.1. Introduction</a></li>
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<li><a href="#org4d8ad8c">3.3.1. Introduction</a></li>
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<li><a href="#org2de9d8a">3.3.2. C templates for front end</a>
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<li><a href="#org4bc1723">3.3.2. C templates for front end</a>
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<ul>
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<ul>
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<li><a href="#org1a5d430">3.3.2.1. Function declarations</a></li>
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<li><a href="#org0f77224">3.3.2.1. Function declarations</a></li>
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<li><a href="#orgffd4ba4">3.3.2.2. Source code for double precision functions</a></li>
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<li><a href="#org187f1c3">3.3.2.2. Source code for double precision functions</a></li>
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<li><a href="#orgf2cc0e8">3.3.2.3. Source code for single precision functions</a></li>
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<li><a href="#org6196890">3.3.2.3. Source code for single precision functions</a></li>
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<li><a href="#org5afe45e">3.3.2.4. Source code for memory-safe functions</a></li>
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<li><a href="#org50534bf">3.3.2.4. Source code for memory-safe functions</a></li>
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<li><a href="#org7207121">3.3.2.5. Source code for default functions</a></li>
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<li><a href="#orgbdf2c84">3.3.2.5. Source code for default functions</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#org88d5c91">3.3.3. Fortran templates for front end</a></li>
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<li><a href="#org67dd1ad">3.3.3. Fortran templates for front end</a></li>
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<li><a href="#org656dbab">3.3.4. Python templates for front end</a></li>
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<li><a href="#orgb4539f0">3.3.4. Python templates for front end</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orgad4e335">3.4. Sparse data structures</a></li>
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<li><a href="#org077d1ad">3.4. Sparse data structures</a></li>
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<li><a href="#orgb0b443b">3.5. Templates for front end has/read/write a dataset of strings</a>
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<li><a href="#org64f4ae0">3.5. Templates for front end has/read/write a dataset of strings</a>
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<ul>
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<ul>
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<li><a href="#org9f2d4b6">3.5.1. Introduction</a></li>
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<li><a href="#org0c9bf8a">3.5.1. Introduction</a></li>
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<li><a href="#org8cac5c4">3.5.2. C templates for front end</a>
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<li><a href="#org4bcdc90">3.5.2. C templates for front end</a>
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<ul>
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<ul>
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<li><a href="#org681d869">3.5.2.1. Function declarations</a></li>
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<li><a href="#orgbba3863">3.5.2.1. Function declarations</a></li>
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<li><a href="#org156a73e">3.5.2.2. Source code for default functions</a></li>
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<li><a href="#orgb995b10">3.5.2.2. Source code for default functions</a></li>
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</ul>
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</li>
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</li>
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<li><a href="#orgf65ca22">3.5.3. Fortran templates for front end</a></li>
|
<li><a href="#orgba8c1fd">3.5.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org1d3c69f">3.5.4. Python templates for front end</a></li>
|
<li><a href="#org93768c6">3.5.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7afb746">3.6. Templates for front end has/read/write a single string attribute</a>
|
<li><a href="#org286ce2e">3.6. Templates for front end has/read/write a single string attribute</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org36ba796">3.6.1. Introduction</a></li>
|
<li><a href="#org71ec410">3.6.1. Introduction</a></li>
|
||||||
<li><a href="#orgd7c67f9">3.6.2. C templates for front end</a>
|
<li><a href="#orgfcacb76">3.6.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6c8c47f">3.6.2.1. Function declarations</a></li>
|
<li><a href="#org46bfa2b">3.6.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org989bf28">3.6.2.2. Source code for default functions</a></li>
|
<li><a href="#org0c5c1d4">3.6.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org233044b">3.6.3. Fortran templates for front end</a></li>
|
<li><a href="#org3f0096e">3.6.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org1480185">3.6.4. Python templates for front end</a></li>
|
<li><a href="#org30cd357">3.6.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga120c89">4. Fortran helper/wrapper functions</a></li>
|
<li><a href="#orga1e5cb3">4. Fortran helper/wrapper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3ecc36f" class="outline-2">
|
<div id="outline-container-org95e23c7" class="outline-2">
|
||||||
<h2 id="org3ecc36f"><span class="section-number-2">1</span> Coding conventions</h2>
|
<h2 id="org95e23c7"><span class="section-number-2">1</span> Coding conventions</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>integer types will be defined using types given in <code>stdint.h</code></li>
|
<li>integer types will be defined using types given in <code>stdint.h</code></li>
|
||||||
@ -466,8 +466,8 @@ for the JavaScript code in this tag.
|
|||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org171f541" class="outline-3">
|
<div id="outline-container-orgc47e7fd" class="outline-3">
|
||||||
<h3 id="org171f541"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
<h3 id="orgc47e7fd"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
Memory allocation of structures can be facilitated by using the
|
Memory allocation of structures can be facilitated by using the
|
||||||
@ -502,8 +502,8 @@ The maximum string size for the filenames is 4096 characters.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3650871" class="outline-2">
|
<div id="outline-container-orgfa74347" class="outline-2">
|
||||||
<h2 id="org3650871"><span class="section-number-2">2</span> Front end</h2>
|
<h2 id="orgfa74347"><span class="section-number-2">2</span> Front end</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
All calls to TREXIO are thread-safe.
|
All calls to TREXIO are thread-safe.
|
||||||
@ -511,10 +511,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0771e31" class="outline-3">
|
<div id="outline-container-orga54aac4" class="outline-3">
|
||||||
<h3 id="org0771e31"><span class="section-number-3">2.1</span> Error handling</h3>
|
<h3 id="orga54aac4"><span class="section-number-3">2.1</span> Error handling</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<table id="orgda715c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org053e971" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -742,8 +742,8 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2457096" class="outline-4">
|
<div id="outline-container-org9aa71e2" class="outline-4">
|
||||||
<h4 id="org2457096"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
<h4 id="org9aa71e2"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>trexio_string_of_error</code> converts an exit code into a string. The
|
The <code>trexio_string_of_error</code> converts an exit code into a string. The
|
||||||
@ -766,8 +766,8 @@ The text strings are extracted from the previous table.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b5879e" class="outline-5">
|
<div id="outline-container-org8358574" class="outline-5">
|
||||||
<h5 id="org4b5879e"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
<h5 id="org8358574"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>*
|
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>*
|
||||||
@ -875,8 +875,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org19fd21b" class="outline-5">
|
<div id="outline-container-orga917412" class="outline-5">
|
||||||
<h5 id="org19fd21b"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="orga917412"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-2">
|
<div class="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -892,8 +892,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga02bfb0" class="outline-5">
|
<div id="outline-container-org27115ea" class="outline-5">
|
||||||
<h5 id="orga02bfb0"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
<h5 id="org27115ea"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-3">
|
<div class="outline-text-5" id="text-2-1-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">Error</span>(<span style="color: #228b22;">Exception</span>):
|
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">Error</span>(<span style="color: #228b22;">Exception</span>):
|
||||||
@ -932,8 +932,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orged3002f" class="outline-3">
|
<div id="outline-container-org50aa890" class="outline-3">
|
||||||
<h3 id="orged3002f"><span class="section-number-3">2.2</span> Back ends</h3>
|
<h3 id="org50aa890"><span class="section-number-3">2.2</span> Back ends</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
TREXIO has several back ends:
|
TREXIO has several back ends:
|
||||||
@ -957,8 +957,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge634257" class="outline-4">
|
<div id="outline-container-orge0c1eb9" class="outline-4">
|
||||||
<h4 id="orge634257"><span class="section-number-4">2.2.1</span> C</h4>
|
<h4 id="orge0c1eb9"><span class="section-number-4">2.2.1</span> C</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">back_end_t</span>;
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">back_end_t</span>;
|
||||||
@ -1001,8 +1001,8 @@ This is useful due to the fact that HDF5 back end can be disabled at configure s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdc2ae9a" class="outline-4">
|
<div id="outline-container-org260abdb" class="outline-4">
|
||||||
<h4 id="orgdc2ae9a"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
<h4 id="org260abdb"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"> <span style="color: #228b22;">integer</span>(trexio_backend), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> TREXIO_HDF5 = 0 </span>
|
<pre class="src src-f90"> <span style="color: #228b22;">integer</span>(trexio_backend), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> TREXIO_HDF5 = 0 </span>
|
||||||
@ -1028,8 +1028,8 @@ The function below is a Fortran interface for the aforementioned C-compatible <c
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd03832b" class="outline-4">
|
<div id="outline-container-org4499e3e" class="outline-4">
|
||||||
<h4 id="orgd03832b"><span class="section-number-4">2.2.3</span> Python</h4>
|
<h4 id="org4499e3e"><span class="section-number-4">2.2.3</span> Python</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"># <span style="color: #b22222;">define TREXIO back ends</span>
|
<pre class="src src-python"># <span style="color: #b22222;">define TREXIO back ends</span>
|
||||||
@ -1043,8 +1043,8 @@ The function below is a Fortran interface for the aforementioned C-compatible <c
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc5a1f1" class="outline-3">
|
<div id="outline-container-org473f060" class="outline-3">
|
||||||
<h3 id="orgcc5a1f1"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
<h3 id="org473f060"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Every time a reading function is called, the data is read from the
|
Every time a reading function is called, the data is read from the
|
||||||
@ -1072,8 +1072,8 @@ concurrent programs, the behavior is not specified.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org44cfb9c" class="outline-3">
|
<div id="outline-container-org3973cc1" class="outline-3">
|
||||||
<h3 id="org44cfb9c"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
<h3 id="org3973cc1"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>trexio_s</code> is the the main type for TREXIO files, visible to the users
|
<code>trexio_s</code> is the the main type for TREXIO files, visible to the users
|
||||||
@ -1107,8 +1107,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org64f2df6" class="outline-4">
|
<div id="outline-container-org14418b8" class="outline-4">
|
||||||
<h4 id="org64f2df6"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
<h4 id="org14418b8"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">File</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">File</span>:
|
||||||
@ -1181,8 +1181,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge1bd46d" class="outline-3">
|
<div id="outline-container-orge237bb5" class="outline-3">
|
||||||
<h3 id="orge1bd46d"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
<h3 id="orge237bb5"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
||||||
@ -1201,8 +1201,8 @@ corresponding types for all back ends can be safely casted to
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb798019" class="outline-3">
|
<div id="outline-container-org2ff65b4" class="outline-3">
|
||||||
<h3 id="orgb798019"><span class="section-number-3">2.6</span> File opening</h3>
|
<h3 id="org2ff65b4"><span class="section-number-3">2.6</span> File opening</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
<code>trexio_open</code> creates a new TREXIO file or opens existing one.
|
<code>trexio_open</code> creates a new TREXIO file or opens existing one.
|
||||||
@ -1241,8 +1241,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org031b799" class="outline-4">
|
<div id="outline-container-orgeb04f92" class="outline-4">
|
||||||
<h4 id="org031b799"><span class="section-number-4">2.6.1</span> C</h4>
|
<h4 id="orgeb04f92"><span class="section-number-4">2.6.1</span> C</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-1">
|
<div class="outline-text-4" id="text-2-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_t</span>*
|
<pre class="src src-c"><span style="color: #228b22;">trexio_t</span>*
|
||||||
@ -1429,8 +1429,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5825ea2" class="outline-4">
|
<div id="outline-container-org0360a10" class="outline-4">
|
||||||
<h4 id="org5825ea2"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
<h4 id="org0360a10"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-2">
|
<div class="outline-text-4" id="text-2-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1448,8 +1448,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d859b3" class="outline-4">
|
<div id="outline-container-orgb67ea9f" class="outline-4">
|
||||||
<h4 id="org5d859b3"><span class="section-number-4">2.6.3</span> Python</h4>
|
<h4 id="orgb67ea9f"><span class="section-number-4">2.6.3</span> Python</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-3">
|
<div class="outline-text-4" id="text-2-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">open</span>(file_name: <span style="color: #483d8b;">str</span>, mode: <span style="color: #483d8b;">str</span>, back_end: <span style="color: #483d8b;">int</span>):
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">open</span>(file_name: <span style="color: #483d8b;">str</span>, mode: <span style="color: #483d8b;">str</span>, back_end: <span style="color: #483d8b;">int</span>):
|
||||||
@ -1497,8 +1497,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org357ea23" class="outline-4">
|
<div id="outline-container-orgc51fe1e" class="outline-4">
|
||||||
<h4 id="org357ea23"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
<h4 id="orgc51fe1e"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-4">
|
<div class="outline-text-4" id="text-2-6-4">
|
||||||
<p>
|
<p>
|
||||||
Because arrays are zero-based in Fortran, we need to set a flag to
|
Because arrays are zero-based in Fortran, we need to set a flag to
|
||||||
@ -1531,8 +1531,8 @@ know if we need to shift by 1 arrays of indices.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbfef165" class="outline-3">
|
<div id="outline-container-org6d82da2" class="outline-3">
|
||||||
<h3 id="orgbfef165"><span class="section-number-3">2.7</span> File closing</h3>
|
<h3 id="org6d82da2"><span class="section-number-3">2.7</span> File closing</h3>
|
||||||
<div class="outline-text-3" id="text-2-7">
|
<div class="outline-text-3" id="text-2-7">
|
||||||
<p>
|
<p>
|
||||||
<code>trexio_close</code> closes an existing <code>trexio_t</code> file.
|
<code>trexio_close</code> closes an existing <code>trexio_t</code> file.
|
||||||
@ -1549,8 +1549,8 @@ output:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org238381c" class="outline-4">
|
<div id="outline-container-org380ec63" class="outline-4">
|
||||||
<h4 id="org238381c"><span class="section-number-4">2.7.1</span> C</h4>
|
<h4 id="org380ec63"><span class="section-number-4">2.7.1</span> C</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-1">
|
<div class="outline-text-4" id="text-2-7-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1629,8 +1629,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc38d59f" class="outline-4">
|
<div id="outline-container-org819adcf" class="outline-4">
|
||||||
<h4 id="orgc38d59f"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
<h4 id="org819adcf"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-2">
|
<div class="outline-text-4" id="text-2-7-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1644,8 +1644,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd861992" class="outline-4">
|
<div id="outline-container-orga807798" class="outline-4">
|
||||||
<h4 id="orgd861992"><span class="section-number-4">2.7.3</span> Python</h4>
|
<h4 id="orga807798"><span class="section-number-4">2.7.3</span> Python</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-3">
|
<div class="outline-text-4" id="text-2-7-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">close</span>(trexio_file):
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">close</span>(trexio_file):
|
||||||
@ -1667,12 +1667,12 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf5bef7" class="outline-2">
|
<div id="outline-container-orgbf2c7a0" class="outline-2">
|
||||||
<h2 id="orgbf5bef7"><span class="section-number-2">3</span> Templates for front end</h2>
|
<h2 id="orgbf2c7a0"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org027dca3" class="outline-3">
|
<div id="outline-container-org0ab196d" class="outline-3">
|
||||||
<h3 id="org027dca3"><span class="section-number-3">3.1</span> Description</h3>
|
<h3 id="org0ab196d"><span class="section-number-3">3.1</span> Description</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
Consider the following block of <code>trex.json</code>:
|
Consider the following block of <code>trex.json</code>:
|
||||||
@ -1893,12 +1893,12 @@ value will result in <code>TREXIO_INVALID_ARG_2</code> exit code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1fa2fcf" class="outline-3">
|
<div id="outline-container-org9c9274d" class="outline-3">
|
||||||
<h3 id="org1fa2fcf"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
|
<h3 id="org9c9274d"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
|
||||||
<div class="outline-text-3" id="text-3-2">
|
<div class="outline-text-3" id="text-3-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2a71620" class="outline-4">
|
<div id="outline-container-org2ddbed8" class="outline-4">
|
||||||
<h4 id="org2a71620"><span class="section-number-4">3.2.1</span> Introduction</h4>
|
<h4 id="org2ddbed8"><span class="section-number-4">3.2.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-1">
|
<div class="outline-text-4" id="text-3-2-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to numerical attributes,
|
This section concerns API calls related to numerical attributes,
|
||||||
@ -1969,8 +1969,8 @@ namely single value of int/float types.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org875401d" class="outline-4">
|
<div id="outline-container-org5855868" class="outline-4">
|
||||||
<h4 id="org875401d"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
|
<h4 id="org5855868"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-2">
|
<div class="outline-text-4" id="text-3-2-2">
|
||||||
<p>
|
<p>
|
||||||
The <code>C</code> templates that correspond to each of the abovementioned
|
The <code>C</code> templates that correspond to each of the abovementioned
|
||||||
@ -1984,12 +1984,12 @@ precision (see Table above).
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org98b2f60" class="outline-5">
|
<div id="outline-container-org9b094fb" class="outline-5">
|
||||||
<h5 id="org98b2f60"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
<h5 id="org9b094fb"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga2bff69" class="outline-5">
|
<div id="outline-container-orga838cc6" class="outline-5">
|
||||||
<h5 id="orga2bff69"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
|
<h5 id="orga838cc6"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-2-2-2">
|
<div class="outline-text-5" id="text-3-2-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2058,8 +2058,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9a961e2" class="outline-5">
|
<div id="outline-container-orgfdfade3" class="outline-5">
|
||||||
<h5 id="org9a961e2"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
|
<h5 id="orgfdfade3"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-2-2-3">
|
<div class="outline-text-5" id="text-3-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2135,8 +2135,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7e328bb" class="outline-5">
|
<div id="outline-container-orge895d2f" class="outline-5">
|
||||||
<h5 id="org7e328bb"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
|
<h5 id="orge895d2f"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-2-2-4">
|
<div class="outline-text-5" id="text-3-2-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2193,8 +2193,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56ab3f4" class="outline-4">
|
<div id="outline-container-org2be5a57" class="outline-4">
|
||||||
<h4 id="org56ab3f4"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
|
<h4 id="org2be5a57"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-3">
|
<div class="outline-text-4" id="text-3-2-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||||
@ -2279,8 +2279,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd09449d" class="outline-4">
|
<div id="outline-container-orgb5aee71" class="outline-4">
|
||||||
<h4 id="orgd09449d"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
|
<h4 id="orgb5aee71"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-4">
|
<div class="outline-text-4" id="text-3-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -2365,12 +2365,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org982e713" class="outline-3">
|
<div id="outline-container-orgb466703" class="outline-3">
|
||||||
<h3 id="org982e713"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
<h3 id="orgb466703"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||||
<div class="outline-text-3" id="text-3-3">
|
<div class="outline-text-3" id="text-3-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9381a80" class="outline-4">
|
<div id="outline-container-org4d8ad8c" class="outline-4">
|
||||||
<h4 id="org9381a80"><span class="section-number-4">3.3.1</span> Introduction</h4>
|
<h4 id="org4d8ad8c"><span class="section-number-4">3.3.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-1">
|
<div class="outline-text-4" id="text-3-3-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to datasets.
|
This section concerns API calls related to datasets.
|
||||||
@ -2452,8 +2452,8 @@ This section concerns API calls related to datasets.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2de9d8a" class="outline-4">
|
<div id="outline-container-org4bc1723" class="outline-4">
|
||||||
<h4 id="org2de9d8a"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
|
<h4 id="org4bc1723"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-2">
|
<div class="outline-text-4" id="text-3-3-2">
|
||||||
<p>
|
<p>
|
||||||
The C templates that correspond to each of the abovementioned functions can be found below.
|
The C templates that correspond to each of the abovementioned functions can be found below.
|
||||||
@ -2464,13 +2464,13 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1a5d430" class="outline-5">
|
<div id="outline-container-org0f77224" class="outline-5">
|
||||||
<h5 id="org1a5d430"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
<h5 id="org0f77224"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgffd4ba4" class="outline-5">
|
<div id="outline-container-org187f1c3" class="outline-5">
|
||||||
<h5 id="orgffd4ba4"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
|
<h5 id="org187f1c3"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-2">
|
<div class="outline-text-5" id="text-3-3-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2606,8 +2606,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2cc0e8" class="outline-5">
|
<div id="outline-container-org6196890" class="outline-5">
|
||||||
<h5 id="orgf2cc0e8"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org6196890"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-3">
|
<div class="outline-text-5" id="text-3-3-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2756,11 +2756,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5afe45e" class="outline-5">
|
<div id="outline-container-org50534bf" class="outline-5">
|
||||||
<h5 id="org5afe45e"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
|
<h5 id="org50534bf"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-4">
|
<div class="outline-text-5" id="text-3-3-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org26882d9"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
<pre class="src src-c" id="org18dd0c9"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||||
int64_t $group_dset_dim$ = 0;
|
int64_t $group_dset_dim$ = 0;
|
||||||
|
|
||||||
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
|
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
|
||||||
@ -2916,8 +2916,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7207121" class="outline-5">
|
<div id="outline-container-orgbdf2c84" class="outline-5">
|
||||||
<h5 id="org7207121"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
|
<h5 id="orgbdf2c84"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-5">
|
<div class="outline-text-5" id="text-3-3-2-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2995,8 +2995,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org88d5c91" class="outline-4">
|
<div id="outline-container-org67dd1ad" class="outline-4">
|
||||||
<h4 id="org88d5c91"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
|
<h4 id="org67dd1ad"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-3">
|
<div class="outline-text-4" id="text-3-3-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||||
@ -3081,8 +3081,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org656dbab" class="outline-4">
|
<div id="outline-container-orgb4539f0" class="outline-4">
|
||||||
<h4 id="org656dbab"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
|
<h4 id="orgb4539f0"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-4">
|
<div class="outline-text-4" id="text-3-3-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -3277,8 +3277,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgad4e335" class="outline-3">
|
<div id="outline-container-org077d1ad" class="outline-3">
|
||||||
<h3 id="orgad4e335"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
<h3 id="org077d1ad"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||||
<div class="outline-text-3" id="text-3-4">
|
<div class="outline-text-3" id="text-3-4">
|
||||||
<p>
|
<p>
|
||||||
Sparse data structures are used typically for large tensors such as
|
Sparse data structures are used typically for large tensors such as
|
||||||
@ -3419,12 +3419,12 @@ For the values,
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb0b443b" class="outline-3">
|
<div id="outline-container-org64f4ae0" class="outline-3">
|
||||||
<h3 id="orgb0b443b"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
<h3 id="org64f4ae0"><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 class="outline-text-3" id="text-3-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9f2d4b6" class="outline-4">
|
<div id="outline-container-org0c9bf8a" class="outline-4">
|
||||||
<h4 id="org9f2d4b6"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
<h4 id="org0c9bf8a"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-1">
|
<div class="outline-text-4" id="text-3-5-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to datasets of strings.
|
This section concerns API calls related to datasets of strings.
|
||||||
@ -3464,8 +3464,8 @@ This section concerns API calls related to datasets of strings.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8cac5c4" class="outline-4">
|
<div id="outline-container-org4bcdc90" class="outline-4">
|
||||||
<h4 id="org8cac5c4"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
<h4 id="org4bcdc90"><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">
|
<div class="outline-text-4" id="text-3-5-2">
|
||||||
<p>
|
<p>
|
||||||
First parameter is the <code>TREXIO</code> file handle. Second parameter is the variable to be written/read
|
First parameter is the <code>TREXIO</code> file handle. Second parameter is the variable to be written/read
|
||||||
@ -3473,12 +3473,12 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org681d869" class="outline-5">
|
<div id="outline-container-orgbba3863" class="outline-5">
|
||||||
<h5 id="org681d869"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
<h5 id="orgbba3863"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org156a73e" class="outline-5">
|
<div id="outline-container-orgb995b10" class="outline-5">
|
||||||
<h5 id="org156a73e"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
|
<h5 id="orgb995b10"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-5-2-2">
|
<div class="outline-text-5" id="text-3-5-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -3732,8 +3732,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf65ca22" class="outline-4">
|
<div id="outline-container-orgba8c1fd" class="outline-4">
|
||||||
<h4 id="orgf65ca22"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
<h4 id="orgba8c1fd"><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">
|
<div class="outline-text-4" id="text-3-5-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||||
@ -3829,8 +3829,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d3c69f" class="outline-4">
|
<div id="outline-container-org93768c6" class="outline-4">
|
||||||
<h4 id="org1d3c69f"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
<h4 id="org93768c6"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-4">
|
<div class="outline-text-4" id="text-3-5-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w: <span style="color: #483d8b;">list</span>) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w: <span style="color: #483d8b;">list</span>) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -3946,12 +3946,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7afb746" class="outline-3">
|
<div id="outline-container-org286ce2e" class="outline-3">
|
||||||
<h3 id="org7afb746"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
<h3 id="org286ce2e"><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 class="outline-text-3" id="text-3-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org36ba796" class="outline-4">
|
<div id="outline-container-org71ec410" class="outline-4">
|
||||||
<h4 id="org36ba796"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
<h4 id="org71ec410"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-1">
|
<div class="outline-text-4" id="text-3-6-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to string attributes.
|
This section concerns API calls related to string attributes.
|
||||||
@ -3991,16 +3991,16 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd7c67f9" class="outline-4">
|
<div id="outline-container-orgfcacb76" class="outline-4">
|
||||||
<h4 id="orgd7c67f9"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
<h4 id="orgfcacb76"><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="outline-text-4" id="text-3-6-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6c8c47f" class="outline-5">
|
<div id="outline-container-org46bfa2b" class="outline-5">
|
||||||
<h5 id="org6c8c47f"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
<h5 id="org46bfa2b"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org989bf28" class="outline-5">
|
<div id="outline-container-org0c5c1d4" class="outline-5">
|
||||||
<h5 id="org989bf28"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
|
<h5 id="org0c5c1d4"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-6-2-2">
|
<div class="outline-text-5" id="text-3-6-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -4112,8 +4112,8 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org233044b" class="outline-4">
|
<div id="outline-container-org3f0096e" class="outline-4">
|
||||||
<h4 id="org233044b"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
<h4 id="org3f0096e"><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">
|
<div class="outline-text-4" id="text-3-6-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||||
@ -4190,8 +4190,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1480185" class="outline-4">
|
<div id="outline-container-org30cd357" class="outline-4">
|
||||||
<h4 id="org1480185"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
<h4 id="org30cd357"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-4">
|
<div class="outline-text-4" id="text-3-6-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_str$(trexio_file, str_w: <span style="color: #483d8b;">str</span>) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_str$(trexio_file, str_w: <span style="color: #483d8b;">str</span>) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -4281,8 +4281,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga120c89" class="outline-2">
|
<div id="outline-container-orga1e5cb3" class="outline-2">
|
||||||
<h2 id="orga120c89"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
<h2 id="orga1e5cb3"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
||||||
@ -4417,7 +4417,7 @@ two code are identical, i.e. if the <code>assert</code> statement pass.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-11-02 Tue 20:53</p>
|
<p class="date">Created: 2021-11-03 Wed 09:29</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-11-02 Tue 20:53 -->
|
<!-- 2021-11-03 Wed 09:29 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>HDF5 back end</title>
|
<title>HDF5 back end</title>
|
||||||
@ -311,27 +311,27 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge11c2ec">1. HDF5 back end</a>
|
<li><a href="#org525e2db">1. HDF5 back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgad5c191">1.1. Template for HDF5 definitions</a></li>
|
<li><a href="#org1611ea1">1.1. Template for HDF5 definitions</a></li>
|
||||||
<li><a href="#org1ba2497">1.2. Template for HDF5 structures</a></li>
|
<li><a href="#orgd76d8ad">1.2. Template for HDF5 structures</a></li>
|
||||||
<li><a href="#orgc4e0b06">1.3. Template for HDF5 init/deinit</a></li>
|
<li><a href="#org3dd1561">1.3. Template for HDF5 init/deinit</a></li>
|
||||||
<li><a href="#orgf4a49c3">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
<li><a href="#org2272597">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#org7e90bb6">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
<li><a href="#org3634900">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#org682c748">1.6. Template for HDF5 has/read/write the dataset of strings</a></li>
|
<li><a href="#org4311d09">1.6. Template for HDF5 has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#org53326b9">1.7. Template for HDF5 has/read/write the string attribute</a></li>
|
<li><a href="#org0749198">1.7. Template for HDF5 has/read/write the string attribute</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge11c2ec" class="outline-2">
|
<div id="outline-container-org525e2db" class="outline-2">
|
||||||
<h2 id="orge11c2ec"><span class="section-number-2">1</span> HDF5 back end</h2>
|
<h2 id="org525e2db"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgad5c191" class="outline-3">
|
<div id="outline-container-org1611ea1" class="outline-3">
|
||||||
<h3 id="orgad5c191"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
<h3 id="org1611ea1"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1ba2497" class="outline-3">
|
<div id="outline-container-orgd76d8ad" class="outline-3">
|
||||||
<h3 id="org1ba2497"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
<h3 id="orgd76d8ad"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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> {
|
||||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgc4e0b06" class="outline-3">
|
<div id="outline-container-org3dd1561" class="outline-3">
|
||||||
<h3 id="orgc4e0b06"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
<h3 id="org3dd1561"><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="outline-text-3" id="text-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -439,8 +439,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf4a49c3" class="outline-3">
|
<div id="outline-container-org2272597" class="outline-3">
|
||||||
<h3 id="orgf4a49c3"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
|
<h3 id="org2272597"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -534,8 +534,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7e90bb6" class="outline-3">
|
<div id="outline-container-org3634900" class="outline-3">
|
||||||
<h3 id="org7e90bb6"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
|
<h3 id="org3634900"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -658,8 +658,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org682c748" class="outline-3">
|
<div id="outline-container-org4311d09" class="outline-3">
|
||||||
<h3 id="org682c748"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of strings</h3>
|
<h3 id="org4311d09"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of strings</h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -864,8 +864,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53326b9" class="outline-3">
|
<div id="outline-container-org0749198" class="outline-3">
|
||||||
<h3 id="org53326b9"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the string attribute</h3>
|
<h3 id="org0749198"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the string attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -992,7 +992,7 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-11-02 Tue 20:53</p>
|
<p class="date">Created: 2021-11-03 Wed 09:29</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-11-02 Tue 20:53 -->
|
<!-- 2021-11-03 Wed 09:29 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>TEXT back end</title>
|
<title>TEXT back end</title>
|
||||||
@ -311,26 +311,26 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2df7cd3">1. TEXT back end</a>
|
<li><a href="#orgf4f2ffb">1. TEXT back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3cecf01">1.1. Template for group-related structures in text back end</a></li>
|
<li><a href="#org1aacbed">1.1. Template for group-related structures in text back end</a></li>
|
||||||
<li><a href="#org3faaf63">1.2. Template for general structure in text back end</a></li>
|
<li><a href="#orgd45cd26">1.2. Template for general structure in text back end</a></li>
|
||||||
<li><a href="#orgb40fbd2">1.3. Initialize function (constant part)</a></li>
|
<li><a href="#org3e373b3">1.3. Initialize function (constant part)</a></li>
|
||||||
<li><a href="#org0aebae8">1.4. Deinitialize function (templated part)</a></li>
|
<li><a href="#org2449d16">1.4. Deinitialize function (templated part)</a></li>
|
||||||
<li><a href="#org01628dc">1.5. Template for text read struct</a></li>
|
<li><a href="#orga6e849f">1.5. Template for text read struct</a></li>
|
||||||
<li><a href="#orgb264f33">1.6. Template for text flush struct</a></li>
|
<li><a href="#org94983ca">1.6. Template for text flush struct</a></li>
|
||||||
<li><a href="#org7e27edd">1.7. Template for text free memory</a></li>
|
<li><a href="#org8a89eeb">1.7. Template for text free memory</a></li>
|
||||||
<li><a href="#org454df3f">1.8. Template for has/read/write the numerical attribute</a></li>
|
<li><a href="#orgc5a156a">1.8. Template for has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#org6fb1241">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
<li><a href="#org946050c">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#orgf07fdbf">1.10. Template for has/read/write the dataset of strings</a></li>
|
<li><a href="#orgd0baeeb">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#org2544e32">1.11. Template for has/read/write the string attribute</a></li>
|
<li><a href="#orgb94e283">1.11. Template for has/read/write the string attribute</a></li>
|
||||||
<li><a href="#orga40466e">1.12. RDM struct (hard-coded)</a>
|
<li><a href="#org061842e">1.12. RDM struct (hard-coded)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4a31597">1.12.1. Read the complete struct</a></li>
|
<li><a href="#org87e29e4">1.12.1. Read the complete struct</a></li>
|
||||||
<li><a href="#org161420a">1.12.2. Flush the complete struct</a></li>
|
<li><a href="#orga150e81">1.12.2. Flush the complete struct</a></li>
|
||||||
<li><a href="#org6e6675c">1.12.3. Free memory</a></li>
|
<li><a href="#orgf278e22">1.12.3. Free memory</a></li>
|
||||||
<li><a href="#org52d1d30">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
<li><a href="#org6c83721">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||||
<li><a href="#org4bffe1c">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
<li><a href="#org4f75792">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2df7cd3" class="outline-2">
|
<div id="outline-container-orgf4f2ffb" class="outline-2">
|
||||||
<h2 id="org2df7cd3"><span class="section-number-2">1</span> TEXT back end</h2>
|
<h2 id="orgf4f2ffb"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The "file" produced by the text back end is a directory with one
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3cecf01" class="outline-3">
|
<div id="outline-container-org1aacbed" class="outline-3">
|
||||||
<h3 id="org3cecf01"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
<h3 id="org1aacbed"><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="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
||||||
@ -381,8 +381,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3faaf63" class="outline-3">
|
<div id="outline-container-orgd45cd26" class="outline-3">
|
||||||
<h3 id="org3faaf63"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
<h3 id="orgd45cd26"><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="outline-text-3" id="text-1-2">
|
||||||
<div class="org-src-container">
|
<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> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">rdm_s</span> {
|
||||||
@ -408,8 +408,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb40fbd2" class="outline-3">
|
<div id="outline-container-org3e373b3" class="outline-3">
|
||||||
<h3 id="orgb40fbd2"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
<h3 id="org3e373b3"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -540,8 +540,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0aebae8" class="outline-3">
|
<div id="outline-container-org2449d16" class="outline-3">
|
||||||
<h3 id="org0aebae8"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
<h3 id="org2449d16"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -566,8 +566,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org01628dc" class="outline-3">
|
<div id="outline-container-orga6e849f" class="outline-3">
|
||||||
<h3 id="org01628dc"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
<h3 id="orga6e849f"><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="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">$group$_t*
|
<pre class="src src-c">$group$_t*
|
||||||
@ -861,8 +861,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb264f33" class="outline-3">
|
<div id="outline-container-org94983ca" class="outline-3">
|
||||||
<h3 id="orgb264f33"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
<h3 id="org94983ca"><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="outline-text-3" id="text-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -927,8 +927,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7e27edd" class="outline-3">
|
<div id="outline-container-org8a89eeb" class="outline-3">
|
||||||
<h3 id="org7e27edd"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
<h3 id="org8a89eeb"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<p>
|
<p>
|
||||||
Memory is allocated when reading. The following function frees memory.
|
Memory is allocated when reading. The following function frees memory.
|
||||||
@ -973,8 +973,8 @@ Memory is allocated when reading. The following function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org454df3f" class="outline-3">
|
<div id="outline-container-orgc5a156a" class="outline-3">
|
||||||
<h3 id="org454df3f"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
|
<h3 id="orgc5a156a"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1037,8 +1037,8 @@ Memory is allocated when reading. The following function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6fb1241" class="outline-3">
|
<div id="outline-container-org946050c" class="outline-3">
|
||||||
<h3 id="org6fb1241"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
<h3 id="org946050c"><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">
|
<div class="outline-text-3" id="text-1-9">
|
||||||
<p>
|
<p>
|
||||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||||
@ -1134,8 +1134,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf07fdbf" class="outline-3">
|
<div id="outline-container-orgd0baeeb" class="outline-3">
|
||||||
<h3 id="orgf07fdbf"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
<h3 id="orgd0baeeb"><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">
|
<div class="outline-text-3" id="text-1-10">
|
||||||
<p>
|
<p>
|
||||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||||
@ -1236,8 +1236,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2544e32" class="outline-3">
|
<div id="outline-container-orgb94e283" class="outline-3">
|
||||||
<h3 id="org2544e32"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
<h3 id="orgb94e283"><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="outline-text-3" id="text-1-11">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1311,12 +1311,12 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga40466e" class="outline-3">
|
<div id="outline-container-org061842e" class="outline-3">
|
||||||
<h3 id="orga40466e"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
<h3 id="org061842e"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||||
<div class="outline-text-3" id="text-1-12">
|
<div class="outline-text-3" id="text-1-12">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4a31597" class="outline-4">
|
<div id="outline-container-org87e29e4" class="outline-4">
|
||||||
<h4 id="org4a31597"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
<h4 id="org87e29e4"><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="outline-text-4" id="text-1-12-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1411,8 +1411,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org161420a" class="outline-4">
|
<div id="outline-container-orga150e81" class="outline-4">
|
||||||
<h4 id="org161420a"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
<h4 id="orga150e81"><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="outline-text-4" id="text-1-12-2">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1454,8 +1454,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e6675c" class="outline-4">
|
<div id="outline-container-orgf278e22" class="outline-4">
|
||||||
<h4 id="org6e6675c"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
<h4 id="orgf278e22"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||||
<div class="outline-text-4" id="text-1-12-3">
|
<div class="outline-text-4" id="text-1-12-3">
|
||||||
<p>
|
<p>
|
||||||
Memory is allocated when reading. The followig function frees memory.
|
Memory is allocated when reading. The followig function frees memory.
|
||||||
@ -1491,8 +1491,8 @@ Memory is allocated when reading. The followig function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org52d1d30" class="outline-4">
|
<div id="outline-container-org6c83721" class="outline-4">
|
||||||
<h4 id="org52d1d30"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
<h4 id="org6c83721"><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">
|
<div class="outline-text-4" id="text-1-12-4">
|
||||||
<p>
|
<p>
|
||||||
The <code>one_e</code> array is assumed allocated with the appropriate size.
|
The <code>one_e</code> array is assumed allocated with the appropriate size.
|
||||||
@ -1558,8 +1558,8 @@ The <code>one_e</code> array is assumed allocated with the appropriate size.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4bffe1c" class="outline-4">
|
<div id="outline-container-org4f75792" class="outline-4">
|
||||||
<h4 id="org4bffe1c"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
<h4 id="org4f75792"><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">
|
<div class="outline-text-4" id="text-1-12-5">
|
||||||
<p>
|
<p>
|
||||||
<code>two_e</code> is a sparse data structure, which can be too large to fit
|
<code>two_e</code> is a sparse data structure, which can be too large to fit
|
||||||
@ -1667,7 +1667,7 @@ file for each sparse float structure.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-11-02 Tue 20:53</p>
|
<p class="date">Created: 2021-11-03 Wed 09:29</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
116
trex.html
116
trex.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-11-02 Tue 20:53 -->
|
<!-- 2021-11-03 Wed 09:29 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>TREX Configuration file</title>
|
<title>TREX Configuration file</title>
|
||||||
@ -333,33 +333,33 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7f592d3">1. Metadata (metadata group)</a></li>
|
<li><a href="#orgfb4e179">1. Metadata (metadata group)</a></li>
|
||||||
<li><a href="#org2e622b1">2. Electron (electron group)</a></li>
|
<li><a href="#org9d61b32">2. Electron (electron group)</a></li>
|
||||||
<li><a href="#org6594a63">3. Nucleus (nucleus group)</a></li>
|
<li><a href="#orgcb7b262">3. Nucleus (nucleus group)</a></li>
|
||||||
<li><a href="#orgf8690a1">4. Effective core potentials (ecp group)</a>
|
<li><a href="#orga15c691">4. Effective core potentials (ecp group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge15fc19">4.1. Example</a></li>
|
<li><a href="#orgea44692">4.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org715a850">5. Basis set (basis group)</a>
|
<li><a href="#orge6d7c18">5. Basis set (basis group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc2a8e27">5.1. Example</a></li>
|
<li><a href="#orgf28e898">5.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc5e869c">6. Atomic orbitals (ao group)</a>
|
<li><a href="#org4547771">6. Atomic orbitals (ao group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
||||||
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org059e4d9">7. Molecular orbitals (mo group)</a>
|
<li><a href="#orgd73fba9">7. Molecular orbitals (mo group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4c9e01d">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
<li><a href="#org7242142">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||||
<li><a href="#org93a9ea9">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
<li><a href="#org1e63770">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc1fe7d3">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
<li><a href="#orgaf9a40b">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||||
<li><a href="#orgde21786">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
<li><a href="#org0356763">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
@ -399,8 +399,8 @@ arrays are 0-based. Hence, we introduce the <code>index</code> type which is an
|
|||||||
1-based <code>int</code> in the Fortran interface and 0-based otherwise.
|
1-based <code>int</code> in the Fortran interface and 0-based otherwise.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div id="outline-container-org7f592d3" class="outline-2">
|
<div id="outline-container-orgfb4e179" class="outline-2">
|
||||||
<h2 id="org7f592d3"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
<h2 id="orgfb4e179"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
As we expect our files to be archived in open-data repositories, we
|
As we expect our files to be archived in open-data repositories, we
|
||||||
@ -410,7 +410,7 @@ which have participated to the creation of the file, a list of
|
|||||||
authors of the file, and a textual description.
|
authors of the file, and a textual description.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org56bfd3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9d0fbee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -477,15 +477,15 @@ authors of the file, and a textual description.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e622b1" class="outline-2">
|
<div id="outline-container-org9d61b32" class="outline-2">
|
||||||
<h2 id="org2e622b1"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
<h2 id="org9d61b32"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
We consider wave functions expressed in the spin-free formalism, where
|
We consider wave functions expressed in the spin-free formalism, where
|
||||||
the number of ↑ and ↓ electrons is fixed.
|
the number of ↑ and ↓ electrons is fixed.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org6e68471" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3dea547" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -524,15 +524,15 @@ the number of ↑ and ↓ electrons is fixed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6594a63" class="outline-2">
|
<div id="outline-container-orgcb7b262" class="outline-2">
|
||||||
<h2 id="org6594a63"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
<h2 id="orgcb7b262"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
The nuclei are considered as fixed point charges. Coordinates are
|
The nuclei are considered as fixed point charges. Coordinates are
|
||||||
given in Cartesian \((x,y,z)\) format.
|
given in Cartesian \((x,y,z)\) format.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org78c1440" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd889018" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -592,8 +592,8 @@ given in Cartesian \((x,y,z)\) format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf8690a1" class="outline-2">
|
<div id="outline-container-orga15c691" class="outline-2">
|
||||||
<h2 id="orgf8690a1"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
<h2 id="orga15c691"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
|
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
|
||||||
@ -626,7 +626,7 @@ The functions \(V_{A\ell}\) are parameterized as:
|
|||||||
See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.4984046</a> or <a href="https://doi.org/10.1063/1.5121006">https://doi.org/10.1063/1.5121006</a> for more info.
|
See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.4984046</a> or <a href="https://doi.org/10.1063/1.5121006">https://doi.org/10.1063/1.5121006</a> for more info.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgf724e31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org090b0cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -724,8 +724,8 @@ The latter causes issues when written before <code>ang_mom</code> in the TREXIO
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge15fc19" class="outline-3">
|
<div id="outline-container-orgea44692" class="outline-3">
|
||||||
<h3 id="orge15fc19"><span class="section-number-3">4.1</span> Example</h3>
|
<h3 id="orgea44692"><span class="section-number-3">4.1</span> Example</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
For example, consider H<sub>2</sub> molecule with the following
|
For example, consider H<sub>2</sub> molecule with the following
|
||||||
@ -788,8 +788,8 @@ power = [
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org715a850" class="outline-2">
|
<div id="outline-container-orge6d7c18" class="outline-2">
|
||||||
<h2 id="org715a850"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
<h2 id="orge6d7c18"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<p>
|
<p>
|
||||||
We consider here basis functions centered on nuclei. Hence, we enable
|
We consider here basis functions centered on nuclei. Hence, we enable
|
||||||
@ -842,7 +842,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
|
|||||||
All the basis set parameters are stored in one-dimensional arrays:
|
All the basis set parameters are stored in one-dimensional arrays:
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org511019e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6054e21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -936,8 +936,8 @@ All the basis set parameters are stored in one-dimensional arrays:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc2a8e27" class="outline-3">
|
<div id="outline-container-orgf28e898" class="outline-3">
|
||||||
<h3 id="orgc2a8e27"><span class="section-number-3">5.1</span> Example</h3>
|
<h3 id="orgf28e898"><span class="section-number-3">5.1</span> Example</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
||||||
@ -1015,8 +1015,8 @@ prim_factor =
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc5e869c" class="outline-2">
|
<div id="outline-container-org4547771" class="outline-2">
|
||||||
<h2 id="orgc5e869c"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
<h2 id="org4547771"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
Going from the atomic basis set to AOs implies a systematic
|
||||||
@ -1064,13 +1064,13 @@ shell, as in the GAMESS convention where
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
In such a case, one should set the normalization of the shell (in
|
In such a case, one should set the normalization of the shell (in
|
||||||
the <a href="#org715a850">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
the <a href="#orge6d7c18">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||||
normalization factor of the atomic orbitals in spherical coordinates.
|
normalization factor of the atomic orbitals in spherical coordinates.
|
||||||
The normalization factor of the \(xy\) function which should be
|
The normalization factor of the \(xy\) function which should be
|
||||||
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgd9c62c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5bd6fe3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1122,8 +1122,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org15f88a1" class="outline-3">
|
<div id="outline-container-orge5ff767" class="outline-3">
|
||||||
<h3 id="ao_one_e"><a id="org15f88a1"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
<h3 id="ao_one_e"><a id="orge5ff767"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-ao_one_e">
|
<div class="outline-text-3" id="text-ao_one_e">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
||||||
@ -1141,7 +1141,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
|||||||
over atomic orbitals.
|
over atomic orbitals.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org324ccdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org78564e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1208,8 +1208,8 @@ over atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb91bcd2" class="outline-3">
|
<div id="outline-container-org1ad28a8" class="outline-3">
|
||||||
<h3 id="ao_two_e"><a id="orgb91bcd2"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
<h3 id="ao_two_e"><a id="org1ad28a8"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-ao_two_e">
|
<div class="outline-text-3" id="text-ao_two_e">
|
||||||
<p>
|
<p>
|
||||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||||
@ -1230,7 +1230,7 @@ notation.
|
|||||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||||
</ul>
|
</ul>
|
||||||
|
|
||||||
<table id="org9dec8c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org348bc69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1270,10 +1270,10 @@ notation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org059e4d9" class="outline-2">
|
<div id="outline-container-orgd73fba9" class="outline-2">
|
||||||
<h2 id="org059e4d9"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
<h2 id="orgd73fba9"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<table id="orgf59affe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgef78939" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1339,8 +1339,8 @@ notation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4c9e01d" class="outline-3">
|
<div id="outline-container-org7242142" class="outline-3">
|
||||||
<h3 id="org4c9e01d"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
<h3 id="org7242142"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-7-1">
|
<div class="outline-text-3" id="text-7-1">
|
||||||
<p>
|
<p>
|
||||||
The operators as the same as those defined in the
|
The operators as the same as those defined in the
|
||||||
@ -1348,7 +1348,7 @@ The operators as the same as those defined in the
|
|||||||
the basis of molecular orbitals.
|
the basis of molecular orbitals.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org892cbfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb379755" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1415,8 +1415,8 @@ the basis of molecular orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93a9ea9" class="outline-3">
|
<div id="outline-container-org1e63770" class="outline-3">
|
||||||
<h3 id="org93a9ea9"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
<h3 id="org1e63770"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-7-2">
|
<div class="outline-text-3" id="text-7-2">
|
||||||
<p>
|
<p>
|
||||||
The operators as the same as those defined in the
|
The operators as the same as those defined in the
|
||||||
@ -1424,7 +1424,7 @@ The operators as the same as those defined in the
|
|||||||
the basis of molecular orbitals.
|
the basis of molecular orbitals.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org4687c34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org728d518" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1464,13 +1464,13 @@ the basis of molecular orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc1fe7d3" class="outline-2">
|
<div id="outline-container-orgaf9a40b" class="outline-2">
|
||||||
<h2 id="orgc1fe7d3"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
<h2 id="orgaf9a40b"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgde21786" class="outline-2">
|
<div id="outline-container-org0356763" class="outline-2">
|
||||||
<h2 id="orgde21786"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
<h2 id="org0356763"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
||||||
<div class="outline-text-2" id="text-9">
|
<div class="outline-text-2" id="text-9">
|
||||||
<table id="orgad41c26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge8ba860" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1525,7 +1525,7 @@ the basis of molecular orbitals.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-11-02 Tue 20:53</p>
|
<p class="date">Created: 2021-11-03 Wed 09:29</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user