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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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<!-- 2021-10-21 Thu 17:41 -->
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<!-- 2021-10-25 Mon 09:41 -->
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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: 2021-10-21 Thu 17:41</p>
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<p class="date">Created: 2021-10-25 Mon 09:41</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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<!-- 2021-10-21 Thu 17:41 -->
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<!-- 2021-10-25 Mon 09:41 -->
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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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<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="#org9c57207">1. Text back end</a></li>
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<li><a href="#org049d12b">1. Text back end</a></li>
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<li><a href="#org76cacd4">2. HDF5 Back end</a></li>
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<li><a href="#org8c3de65">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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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-org9c57207" class="outline-2">
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<div id="outline-container-org049d12b" class="outline-2">
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<h2 id="org9c57207"><span class="section-number-2">1</span> Text back end</h2>
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<h2 id="org049d12b"><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-org76cacd4" class="outline-2">
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<div id="outline-container-org8c3de65" class="outline-2">
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<h2 id="org76cacd4"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<h2 id="org8c3de65"><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: 2021-10-21 Thu 17:41</p>
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<p class="date">Created: 2021-10-25 Mon 09:41</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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<!-- 2021-10-21 Thu 17:41 -->
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<!-- 2021-10-25 Mon 09:41 -->
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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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</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: 2021-10-21 Thu 17:41</p>
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<p class="date">Created: 2021-10-25 Mon 09:41</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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"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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<head>
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<head>
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<!-- 2021-10-21 Thu 17:41 -->
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<!-- 2021-10-25 Mon 09:41 -->
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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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<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="#org5efb56e">1. Coding conventions</a>
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<li><a href="#org46cf76a">1. Coding conventions</a>
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<ul>
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<ul>
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<li><a href="#org32ad12c">1.1. Memory allocation</a></li>
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<li><a href="#org0ecb224">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="#orge2cbadb">2. Front end</a>
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<li><a href="#orgc6c38f2">2. Front end</a>
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<ul>
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<ul>
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<li><a href="#org0aead37">2.1. Error handling</a>
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<li><a href="#org3253ec1">2.1. Error handling</a>
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<ul>
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<ul>
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<li><a href="#org953944f">2.1.1. Decoding errors</a>
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<li><a href="#org75c7db4">2.1.1. Decoding errors</a>
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<ul>
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<ul>
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<li><a href="#org466d4f1">2.1.1.1. C source code</a></li>
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<li><a href="#orge10d5b3">2.1.1.1. C source code</a></li>
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<li><a href="#org2f5611e">2.1.1.2. Fortran interface</a></li>
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<li><a href="#org8b7ebb6">2.1.1.2. Fortran interface</a></li>
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<li><a href="#org034b2f4">2.1.1.3. Python interface</a></li>
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<li><a href="#orgbc1fa29">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="#orgc476a03">2.2. Back ends</a>
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<li><a href="#orge4f41ee">2.2. Back ends</a>
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<ul>
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<ul>
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<li><a href="#org6114741">2.2.1. C</a></li>
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<li><a href="#orgd6bf09b">2.2.1. C</a></li>
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<li><a href="#org8d9cf52">2.2.2. Fortran</a></li>
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<li><a href="#orgd45c9d5">2.2.2. Fortran</a></li>
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<li><a href="#org2f538a0">2.2.3. Python</a></li>
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<li><a href="#orgd366e28">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="#org4d39764">2.3. Read/write behavior</a></li>
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<li><a href="#orgc818f84">2.3. Read/write behavior</a></li>
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<li><a href="#orgf78a27e">2.4. TREXIO file type</a>
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<li><a href="#orgbea3954">2.4. TREXIO file type</a>
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<ul>
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<ul>
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<li><a href="#orgaf32cc4">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
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<li><a href="#org179282f">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="#orgc47285d">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#orgf9905a2">2.5. Polymorphism of the file handle</a></li>
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<li><a href="#org6068bbe">2.6. File opening</a>
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<li><a href="#org9bb1641">2.6. File opening</a>
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<ul>
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<ul>
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<li><a href="#orgfaa6741">2.6.1. C</a></li>
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<li><a href="#orgc76411a">2.6.1. C</a></li>
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<li><a href="#org0656ce4">2.6.2. Fortran</a></li>
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<li><a href="#org407218f">2.6.2. Fortran</a></li>
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<li><a href="#orgda023c3">2.6.3. Python</a></li>
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<li><a href="#org0fc9ef0">2.6.3. Python</a></li>
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<li><a href="#org22b2fb4">2.6.4. Zero-based versus one-based arrays of indices</a></li>
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<li><a href="#orgff5575e">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="#org82bc2d3">2.7. File closing</a>
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<li><a href="#orgd10bacb">2.7. File closing</a>
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<ul>
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<ul>
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<li><a href="#org3fddcce">2.7.1. C</a></li>
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<li><a href="#orgabaf407">2.7.1. C</a></li>
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<li><a href="#orge1295cf">2.7.2. Fortran</a></li>
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<li><a href="#orgdbac16d">2.7.2. Fortran</a></li>
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<li><a href="#org663e835">2.7.3. Python</a></li>
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<li><a href="#org7f91294">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="#orgadd346c">3. Templates for front end</a>
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<li><a href="#org77e0df9">3. Templates for front end</a>
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<ul>
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<ul>
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<li><a href="#org4ed9344">3.1. Description</a></li>
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<li><a href="#org9cd8a4d">3.1. Description</a></li>
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<li><a href="#org34c029e">3.2. Templates for front end has/read/write a single numerical attribute</a>
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<li><a href="#org95cce09">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="#org25d6eaf">3.2.1. Introduction</a></li>
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<li><a href="#org545f1c3">3.2.1. Introduction</a></li>
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<li><a href="#orgcd16116">3.2.2. C templates for front end</a>
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<li><a href="#org01bd85e">3.2.2. C templates for front end</a>
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<ul>
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<ul>
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<li><a href="#org898d376">3.2.2.1. Function declarations</a></li>
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<li><a href="#org2948749">3.2.2.1. Function declarations</a></li>
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<li><a href="#org3370493">3.2.2.2. Source code for double precision functions</a></li>
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<li><a href="#org0ea25c5">3.2.2.2. Source code for double precision functions</a></li>
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<li><a href="#orgfafbd6d">3.2.2.3. Source code for single precision functions</a></li>
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<li><a href="#org74066ab">3.2.2.3. Source code for single precision functions</a></li>
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<li><a href="#org5b347ad">3.2.2.4. Source code for default functions</a></li>
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<li><a href="#org42fe2dc">3.2.2.4. Source code for default functions</a></li>
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</ul>
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</li>
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<li><a href="#org4cd938a">3.2.3. Fortran templates for front end</a></li>
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<li><a href="#org3fbe685">3.2.3. Fortran templates for front end</a></li>
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<li><a href="#org084dabd">3.2.4. Python templates for front end</a></li>
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<li><a href="#org6329faf">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="#org235ff83">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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<li><a href="#org680dc2b">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="#org82ecf54">3.3.1. Introduction</a></li>
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<li><a href="#orgf8f6a11">3.3.1. Introduction</a></li>
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<li><a href="#org4f3def2">3.3.2. C templates for front end</a>
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<li><a href="#org0b58004">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="#org5e020d5">3.3.2.1. Function declarations</a></li>
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<li><a href="#org86fec9f">3.3.2.1. Function declarations</a></li>
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<li><a href="#org8191636">3.3.2.2. Source code for double precision functions</a></li>
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<li><a href="#orgf0b7cdc">3.3.2.2. Source code for double precision functions</a></li>
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<li><a href="#org2336d1f">3.3.2.3. Source code for single precision functions</a></li>
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<li><a href="#org9ad7436">3.3.2.3. Source code for single precision functions</a></li>
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<li><a href="#orgf3c7b35">3.3.2.4. Source code for memory-safe functions</a></li>
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<li><a href="#org4b070ae">3.3.2.4. Source code for memory-safe functions</a></li>
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<li><a href="#org61577f6">3.3.2.5. Source code for default functions</a></li>
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<li><a href="#org253a4ce">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="#orgce18fba">3.3.3. Fortran templates for front end</a></li>
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<li><a href="#orgc725957">3.3.3. Fortran templates for front end</a></li>
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<li><a href="#org25ff212">3.3.4. Python templates for front end</a></li>
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<li><a href="#orga6062bf">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="#org9fe4b92">3.4. Sparse data structures</a></li>
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<li><a href="#orge84cf09">3.4. Sparse data structures</a></li>
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<li><a href="#org02ccca4">3.5. Templates for front end has/read/write a dataset of strings</a>
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<li><a href="#org84306ce">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="#org410c6fc">3.5.1. Introduction</a></li>
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<li><a href="#orgba682d6">3.5.1. Introduction</a></li>
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<li><a href="#org5073524">3.5.2. C templates for front end</a>
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<li><a href="#orgab4aa3a">3.5.2. C templates for front end</a>
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<ul>
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<li><a href="#org536c86e">3.5.2.1. Function declarations</a></li>
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<li><a href="#orgb5cc1f7">3.5.2.1. Function declarations</a></li>
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<li><a href="#orgf449a79">3.5.2.2. Source code for default functions</a></li>
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<li><a href="#org64bc321">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="#orgd108000">3.5.3. Fortran templates for front end</a></li>
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<li><a href="#orga1899cb">3.5.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#orgf338fc3">3.5.4. Python templates for front end</a></li>
|
<li><a href="#org64e49d8">3.5.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf30abc2">3.6. Templates for front end has/read/write a single string attribute</a>
|
<li><a href="#org9e7704c">3.6. Templates for front end has/read/write a single string attribute</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfbbb666">3.6.1. Introduction</a></li>
|
<li><a href="#org7e56887">3.6.1. Introduction</a></li>
|
||||||
<li><a href="#org55e2eab">3.6.2. C templates for front end</a>
|
<li><a href="#orgb036895">3.6.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org77a851d">3.6.2.1. Function declarations</a></li>
|
<li><a href="#org73c7974">3.6.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org55bf18e">3.6.2.2. Source code for default functions</a></li>
|
<li><a href="#orgd2d6ae6">3.6.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6549737">3.6.3. Fortran templates for front end</a></li>
|
<li><a href="#orge0e6a18">3.6.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org48b2787">3.6.4. Python templates for front end</a></li>
|
<li><a href="#orgd6445ea">3.6.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc9191b8">4. Fortran helper/wrapper functions</a></li>
|
<li><a href="#orge743f5e">4. Fortran helper/wrapper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5efb56e" class="outline-2">
|
<div id="outline-container-org46cf76a" class="outline-2">
|
||||||
<h2 id="org5efb56e"><span class="section-number-2">1</span> Coding conventions</h2>
|
<h2 id="org46cf76a"><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-org32ad12c" class="outline-3">
|
<div id="outline-container-org0ecb224" class="outline-3">
|
||||||
<h3 id="org32ad12c"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
<h3 id="org0ecb224"><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-orge2cbadb" class="outline-2">
|
<div id="outline-container-orgc6c38f2" class="outline-2">
|
||||||
<h2 id="orge2cbadb"><span class="section-number-2">2</span> Front end</h2>
|
<h2 id="orgc6c38f2"><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-org0aead37" class="outline-3">
|
<div id="outline-container-org3253ec1" class="outline-3">
|
||||||
<h3 id="org0aead37"><span class="section-number-3">2.1</span> Error handling</h3>
|
<h3 id="org3253ec1"><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="org192d8b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga54cf3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -736,8 +736,8 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org953944f" class="outline-4">
|
<div id="outline-container-org75c7db4" class="outline-4">
|
||||||
<h4 id="org953944f"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
<h4 id="org75c7db4"><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
|
||||||
@ -760,8 +760,8 @@ The text strings are extracted from the previous table.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org466d4f1" class="outline-5">
|
<div id="outline-container-orge10d5b3" class="outline-5">
|
||||||
<h5 id="org466d4f1"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
<h5 id="orge10d5b3"><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>*
|
||||||
@ -866,8 +866,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f5611e" class="outline-5">
|
<div id="outline-container-org8b7ebb6" class="outline-5">
|
||||||
<h5 id="org2f5611e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org8b7ebb6"><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>
|
||||||
@ -883,8 +883,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org034b2f4" class="outline-5">
|
<div id="outline-container-orgbc1fa29" class="outline-5">
|
||||||
<h5 id="org034b2f4"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
<h5 id="orgbc1fa29"><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>):
|
||||||
@ -923,8 +923,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc476a03" class="outline-3">
|
<div id="outline-container-orge4f41ee" class="outline-3">
|
||||||
<h3 id="orgc476a03"><span class="section-number-3">2.2</span> Back ends</h3>
|
<h3 id="orge4f41ee"><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:
|
||||||
@ -948,8 +948,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6114741" class="outline-4">
|
<div id="outline-container-orgd6bf09b" class="outline-4">
|
||||||
<h4 id="org6114741"><span class="section-number-4">2.2.1</span> C</h4>
|
<h4 id="orgd6bf09b"><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>;
|
||||||
@ -965,8 +965,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d9cf52" class="outline-4">
|
<div id="outline-container-orgd45c9d5" class="outline-4">
|
||||||
<h4 id="org8d9cf52"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
<h4 id="orgd45c9d5"><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>
|
||||||
@ -978,8 +978,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f538a0" class="outline-4">
|
<div id="outline-container-orgd366e28" class="outline-4">
|
||||||
<h4 id="org2f538a0"><span class="section-number-4">2.2.3</span> Python</h4>
|
<h4 id="orgd366e28"><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>
|
||||||
@ -993,8 +993,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4d39764" class="outline-3">
|
<div id="outline-container-orgc818f84" class="outline-3">
|
||||||
<h3 id="org4d39764"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
<h3 id="orgc818f84"><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
|
||||||
@ -1022,8 +1022,8 @@ concurrent programs, the behavior is not specified.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf78a27e" class="outline-3">
|
<div id="outline-container-orgbea3954" class="outline-3">
|
||||||
<h3 id="orgf78a27e"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
<h3 id="orgbea3954"><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
|
||||||
@ -1057,8 +1057,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaf32cc4" class="outline-4">
|
<div id="outline-container-org179282f" class="outline-4">
|
||||||
<h4 id="orgaf32cc4"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
<h4 id="org179282f"><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>:
|
||||||
@ -1131,8 +1131,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc47285d" class="outline-3">
|
<div id="outline-container-orgf9905a2" class="outline-3">
|
||||||
<h3 id="orgc47285d"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
<h3 id="orgf9905a2"><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
|
||||||
@ -1151,8 +1151,8 @@ corresponding types for all back ends can be safely casted to
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6068bbe" class="outline-3">
|
<div id="outline-container-org9bb1641" class="outline-3">
|
||||||
<h3 id="org6068bbe"><span class="section-number-3">2.6</span> File opening</h3>
|
<h3 id="org9bb1641"><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.
|
||||||
@ -1191,8 +1191,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfaa6741" class="outline-4">
|
<div id="outline-container-orgc76411a" class="outline-4">
|
||||||
<h4 id="orgfaa6741"><span class="section-number-4">2.6.1</span> C</h4>
|
<h4 id="orgc76411a"><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>*
|
||||||
@ -1359,8 +1359,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0656ce4" class="outline-4">
|
<div id="outline-container-org407218f" class="outline-4">
|
||||||
<h4 id="org0656ce4"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
<h4 id="org407218f"><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>
|
||||||
@ -1378,8 +1378,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda023c3" class="outline-4">
|
<div id="outline-container-org0fc9ef0" class="outline-4">
|
||||||
<h4 id="orgda023c3"><span class="section-number-4">2.6.3</span> Python</h4>
|
<h4 id="org0fc9ef0"><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>):
|
||||||
@ -1427,8 +1427,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org22b2fb4" class="outline-4">
|
<div id="outline-container-orgff5575e" class="outline-4">
|
||||||
<h4 id="org22b2fb4"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
<h4 id="orgff5575e"><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
|
||||||
@ -1461,8 +1461,8 @@ know if we need to shift by 1 arrays of indices.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org82bc2d3" class="outline-3">
|
<div id="outline-container-orgd10bacb" class="outline-3">
|
||||||
<h3 id="org82bc2d3"><span class="section-number-3">2.7</span> File closing</h3>
|
<h3 id="orgd10bacb"><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.
|
||||||
@ -1479,8 +1479,8 @@ output:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3fddcce" class="outline-4">
|
<div id="outline-container-orgabaf407" class="outline-4">
|
||||||
<h4 id="org3fddcce"><span class="section-number-4">2.7.1</span> C</h4>
|
<h4 id="orgabaf407"><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>
|
||||||
@ -1551,8 +1551,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge1295cf" class="outline-4">
|
<div id="outline-container-orgdbac16d" class="outline-4">
|
||||||
<h4 id="orge1295cf"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
<h4 id="orgdbac16d"><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>
|
||||||
@ -1566,8 +1566,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org663e835" class="outline-4">
|
<div id="outline-container-org7f91294" class="outline-4">
|
||||||
<h4 id="org663e835"><span class="section-number-4">2.7.3</span> Python</h4>
|
<h4 id="org7f91294"><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):
|
||||||
@ -1589,12 +1589,12 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgadd346c" class="outline-2">
|
<div id="outline-container-org77e0df9" class="outline-2">
|
||||||
<h2 id="orgadd346c"><span class="section-number-2">3</span> Templates for front end</h2>
|
<h2 id="org77e0df9"><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-org4ed9344" class="outline-3">
|
<div id="outline-container-org9cd8a4d" class="outline-3">
|
||||||
<h3 id="org4ed9344"><span class="section-number-3">3.1</span> Description</h3>
|
<h3 id="org9cd8a4d"><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>:
|
||||||
@ -1815,12 +1815,12 @@ value will result in <code>TREXIO_INVALID_ARG_2</code> exit code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34c029e" class="outline-3">
|
<div id="outline-container-org95cce09" class="outline-3">
|
||||||
<h3 id="org34c029e"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
|
<h3 id="org95cce09"><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-org25d6eaf" class="outline-4">
|
<div id="outline-container-org545f1c3" class="outline-4">
|
||||||
<h4 id="org25d6eaf"><span class="section-number-4">3.2.1</span> Introduction</h4>
|
<h4 id="org545f1c3"><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,
|
||||||
@ -1891,8 +1891,8 @@ namely single value of int/float types.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcd16116" class="outline-4">
|
<div id="outline-container-org01bd85e" class="outline-4">
|
||||||
<h4 id="orgcd16116"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
|
<h4 id="org01bd85e"><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
|
||||||
@ -1906,12 +1906,12 @@ precision (see Table above).
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org898d376" class="outline-5">
|
<div id="outline-container-org2948749" class="outline-5">
|
||||||
<h5 id="org898d376"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
<h5 id="org2948749"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3370493" class="outline-5">
|
<div id="outline-container-org0ea25c5" class="outline-5">
|
||||||
<h5 id="org3370493"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
|
<h5 id="org0ea25c5"><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>
|
||||||
@ -1972,8 +1972,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfafbd6d" class="outline-5">
|
<div id="outline-container-org74066ab" class="outline-5">
|
||||||
<h5 id="orgfafbd6d"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org74066ab"><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>
|
||||||
@ -2041,8 +2041,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5b347ad" class="outline-5">
|
<div id="outline-container-org42fe2dc" class="outline-5">
|
||||||
<h5 id="org5b347ad"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
|
<h5 id="org42fe2dc"><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>
|
||||||
@ -2095,8 +2095,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4cd938a" class="outline-4">
|
<div id="outline-container-org3fbe685" class="outline-4">
|
||||||
<h4 id="org4cd938a"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
|
<h4 id="org3fbe685"><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.
|
||||||
@ -2181,8 +2181,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org084dabd" class="outline-4">
|
<div id="outline-container-org6329faf" class="outline-4">
|
||||||
<h4 id="org084dabd"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
|
<h4 id="org6329faf"><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>:
|
||||||
@ -2267,12 +2267,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org235ff83" class="outline-3">
|
<div id="outline-container-org680dc2b" class="outline-3">
|
||||||
<h3 id="org235ff83"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
<h3 id="org680dc2b"><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-org82ecf54" class="outline-4">
|
<div id="outline-container-orgf8f6a11" class="outline-4">
|
||||||
<h4 id="org82ecf54"><span class="section-number-4">3.3.1</span> Introduction</h4>
|
<h4 id="orgf8f6a11"><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.
|
||||||
@ -2354,8 +2354,8 @@ This section concerns API calls related to datasets.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f3def2" class="outline-4">
|
<div id="outline-container-org0b58004" class="outline-4">
|
||||||
<h4 id="org4f3def2"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
|
<h4 id="org0b58004"><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.
|
||||||
@ -2366,13 +2366,13 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e020d5" class="outline-5">
|
<div id="outline-container-org86fec9f" class="outline-5">
|
||||||
<h5 id="org5e020d5"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
<h5 id="org86fec9f"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org8191636" class="outline-5">
|
<div id="outline-container-orgf0b7cdc" class="outline-5">
|
||||||
<h5 id="org8191636"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
|
<h5 id="orgf0b7cdc"><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>
|
||||||
@ -2500,8 +2500,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2336d1f" class="outline-5">
|
<div id="outline-container-org9ad7436" class="outline-5">
|
||||||
<h5 id="org2336d1f"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org9ad7436"><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>
|
||||||
@ -2642,11 +2642,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf3c7b35" class="outline-5">
|
<div id="outline-container-org4b070ae" class="outline-5">
|
||||||
<h5 id="orgf3c7b35"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
|
<h5 id="org4b070ae"><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="org9923fed"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
<pre class="src src-c" id="orgfcc1b1b"><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>*/
|
||||||
@ -2802,8 +2802,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org61577f6" class="outline-5">
|
<div id="outline-container-org253a4ce" class="outline-5">
|
||||||
<h5 id="org61577f6"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
|
<h5 id="org253a4ce"><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>
|
||||||
@ -2877,8 +2877,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgce18fba" class="outline-4">
|
<div id="outline-container-orgc725957" class="outline-4">
|
||||||
<h4 id="orgce18fba"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
|
<h4 id="orgc725957"><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>.
|
||||||
@ -2963,8 +2963,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org25ff212" class="outline-4">
|
<div id="outline-container-orga6062bf" class="outline-4">
|
||||||
<h4 id="org25ff212"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
|
<h4 id="orga6062bf"><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>:
|
||||||
@ -3159,8 +3159,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9fe4b92" class="outline-3">
|
<div id="outline-container-orge84cf09" class="outline-3">
|
||||||
<h3 id="org9fe4b92"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
<h3 id="orge84cf09"><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
|
||||||
@ -3301,12 +3301,12 @@ For the values,
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org02ccca4" class="outline-3">
|
<div id="outline-container-org84306ce" class="outline-3">
|
||||||
<h3 id="org02ccca4"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
<h3 id="org84306ce"><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-org410c6fc" class="outline-4">
|
<div id="outline-container-orgba682d6" class="outline-4">
|
||||||
<h4 id="org410c6fc"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
<h4 id="orgba682d6"><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.
|
||||||
@ -3346,8 +3346,8 @@ This section concerns API calls related to datasets of strings.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5073524" class="outline-4">
|
<div id="outline-container-orgab4aa3a" class="outline-4">
|
||||||
<h4 id="org5073524"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
<h4 id="orgab4aa3a"><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
|
||||||
@ -3355,12 +3355,12 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org536c86e" class="outline-5">
|
<div id="outline-container-orgb5cc1f7" class="outline-5">
|
||||||
<h5 id="org536c86e"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
<h5 id="orgb5cc1f7"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf449a79" class="outline-5">
|
<div id="outline-container-org64bc321" class="outline-5">
|
||||||
<h5 id="orgf449a79"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
|
<h5 id="org64bc321"><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>
|
||||||
@ -3602,8 +3602,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd108000" class="outline-4">
|
<div id="outline-container-orga1899cb" class="outline-4">
|
||||||
<h4 id="orgd108000"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
<h4 id="orga1899cb"><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>.
|
||||||
@ -3699,8 +3699,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf338fc3" class="outline-4">
|
<div id="outline-container-org64e49d8" class="outline-4">
|
||||||
<h4 id="orgf338fc3"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
<h4 id="org64e49d8"><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>:
|
||||||
@ -3816,12 +3816,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf30abc2" class="outline-3">
|
<div id="outline-container-org9e7704c" class="outline-3">
|
||||||
<h3 id="orgf30abc2"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
<h3 id="org9e7704c"><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-orgfbbb666" class="outline-4">
|
<div id="outline-container-org7e56887" class="outline-4">
|
||||||
<h4 id="orgfbbb666"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
<h4 id="org7e56887"><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.
|
||||||
@ -3861,16 +3861,16 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org55e2eab" class="outline-4">
|
<div id="outline-container-orgb036895" class="outline-4">
|
||||||
<h4 id="org55e2eab"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
<h4 id="orgb036895"><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-org77a851d" class="outline-5">
|
<div id="outline-container-org73c7974" class="outline-5">
|
||||||
<h5 id="org77a851d"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
<h5 id="org73c7974"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org55bf18e" class="outline-5">
|
<div id="outline-container-orgd2d6ae6" class="outline-5">
|
||||||
<h5 id="org55bf18e"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
|
<h5 id="orgd2d6ae6"><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>
|
||||||
@ -3970,8 +3970,8 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6549737" class="outline-4">
|
<div id="outline-container-orge0e6a18" class="outline-4">
|
||||||
<h4 id="org6549737"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
<h4 id="orge0e6a18"><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.
|
||||||
@ -4048,8 +4048,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org48b2787" class="outline-4">
|
<div id="outline-container-orgd6445ea" class="outline-4">
|
||||||
<h4 id="org48b2787"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
<h4 id="orgd6445ea"><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>:
|
||||||
@ -4139,8 +4139,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc9191b8" class="outline-2">
|
<div id="outline-container-orge743f5e" class="outline-2">
|
||||||
<h2 id="orgc9191b8"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
<h2 id="orge743f5e"><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.
|
||||||
@ -4275,7 +4275,7 @@ 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: 2021-10-21 Thu 17:41</p>
|
<p class="date">Created: 2021-10-25 Mon 09:41</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>
|
||||||
<!-- 2021-10-21 Thu 17:41 -->
|
<!-- 2021-10-25 Mon 09:41 -->
|
||||||
<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="#org17b6996">1. HDF5 back end</a>
|
<li><a href="#orgded9857">1. HDF5 back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2c7f8be">1.1. Template for HDF5 definitions</a></li>
|
<li><a href="#orgd677b77">1.1. Template for HDF5 definitions</a></li>
|
||||||
<li><a href="#org5dd2a5e">1.2. Template for HDF5 structures</a></li>
|
<li><a href="#orgc76e26a">1.2. Template for HDF5 structures</a></li>
|
||||||
<li><a href="#org64b7587">1.3. Template for HDF5 init/deinit</a></li>
|
<li><a href="#orgaecf6ae">1.3. Template for HDF5 init/deinit</a></li>
|
||||||
<li><a href="#org2b2ac53">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
<li><a href="#org5b4ac44">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#org36e12b1">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
<li><a href="#org79bd8e0">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#org80db27c">1.6. Template for HDF5 has/read/write the dataset of strings</a></li>
|
<li><a href="#orgd051442">1.6. Template for HDF5 has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#org4ea4f5c">1.7. Template for HDF5 has/read/write the string attribute</a></li>
|
<li><a href="#org348d403">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-org17b6996" class="outline-2">
|
<div id="outline-container-orgded9857" class="outline-2">
|
||||||
<h2 id="org17b6996"><span class="section-number-2">1</span> HDF5 back end</h2>
|
<h2 id="orgded9857"><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-org2c7f8be" class="outline-3">
|
<div id="outline-container-orgd677b77" class="outline-3">
|
||||||
<h3 id="org2c7f8be"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
<h3 id="orgd677b77"><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-org5dd2a5e" class="outline-3">
|
<div id="outline-container-orgc76e26a" class="outline-3">
|
||||||
<h3 id="org5dd2a5e"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
<h3 id="orgc76e26a"><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-org64b7587" class="outline-3">
|
<div id="outline-container-orgaecf6ae" class="outline-3">
|
||||||
<h3 id="org64b7587"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
<h3 id="orgaecf6ae"><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-org2b2ac53" class="outline-3">
|
<div id="outline-container-org5b4ac44" class="outline-3">
|
||||||
<h3 id="org2b2ac53"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
|
<h3 id="org5b4ac44"><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-org36e12b1" class="outline-3">
|
<div id="outline-container-org79bd8e0" class="outline-3">
|
||||||
<h3 id="org36e12b1"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
|
<h3 id="org79bd8e0"><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-org80db27c" class="outline-3">
|
<div id="outline-container-orgd051442" class="outline-3">
|
||||||
<h3 id="org80db27c"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of strings</h3>
|
<h3 id="orgd051442"><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-org4ea4f5c" class="outline-3">
|
<div id="outline-container-org348d403" class="outline-3">
|
||||||
<h3 id="org4ea4f5c"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the string attribute</h3>
|
<h3 id="org348d403"><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: 2021-10-21 Thu 17:41</p>
|
<p class="date">Created: 2021-10-25 Mon 09:41</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>
|
||||||
<!-- 2021-10-21 Thu 17:41 -->
|
<!-- 2021-10-25 Mon 09:41 -->
|
||||||
<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="#orgb75be05">1. TEXT back end</a>
|
<li><a href="#org6cc243f">1. TEXT back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6937d57">1.1. Template for group-related structures in text back end</a></li>
|
<li><a href="#orgaf1d1e1">1.1. Template for group-related structures in text back end</a></li>
|
||||||
<li><a href="#org5cb54f9">1.2. Template for general structure in text back end</a></li>
|
<li><a href="#orgefb87e8">1.2. Template for general structure in text back end</a></li>
|
||||||
<li><a href="#orgf81a70c">1.3. Initialize function (constant part)</a></li>
|
<li><a href="#org1c945d7">1.3. Initialize function (constant part)</a></li>
|
||||||
<li><a href="#org90a8869">1.4. Deinitialize function (templated part)</a></li>
|
<li><a href="#org0374f22">1.4. Deinitialize function (templated part)</a></li>
|
||||||
<li><a href="#orgc32c03c">1.5. Template for text read struct</a></li>
|
<li><a href="#orgd6e0ecb">1.5. Template for text read struct</a></li>
|
||||||
<li><a href="#orgd611084">1.6. Template for text flush struct</a></li>
|
<li><a href="#org7a3a38b">1.6. Template for text flush struct</a></li>
|
||||||
<li><a href="#org7f51215">1.7. Template for text free memory</a></li>
|
<li><a href="#org00c22c3">1.7. Template for text free memory</a></li>
|
||||||
<li><a href="#orgb5bb337">1.8. Template for has/read/write the numerical attribute</a></li>
|
<li><a href="#org2a7e40f">1.8. Template for has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#orgd025993">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
<li><a href="#orge00c4d9">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#org7ab15ea">1.10. Template for has/read/write the dataset of strings</a></li>
|
<li><a href="#orga36d15d">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#org1972586">1.11. Template for has/read/write the string attribute</a></li>
|
<li><a href="#orge0149ce">1.11. Template for has/read/write the string attribute</a></li>
|
||||||
<li><a href="#orgd2baeb8">1.12. RDM struct (hard-coded)</a>
|
<li><a href="#orgf7b26f0">1.12. RDM struct (hard-coded)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd45375f">1.12.1. Read the complete struct</a></li>
|
<li><a href="#org8ea8da4">1.12.1. Read the complete struct</a></li>
|
||||||
<li><a href="#org8eea5d9">1.12.2. Flush the complete struct</a></li>
|
<li><a href="#org776447a">1.12.2. Flush the complete struct</a></li>
|
||||||
<li><a href="#org9845ff5">1.12.3. Free memory</a></li>
|
<li><a href="#org4087439">1.12.3. Free memory</a></li>
|
||||||
<li><a href="#org93649cd">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
<li><a href="#org0f445ad">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||||
<li><a href="#org34a2dca">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
<li><a href="#orgcc4ed47">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-orgb75be05" class="outline-2">
|
<div id="outline-container-org6cc243f" class="outline-2">
|
||||||
<h2 id="orgb75be05"><span class="section-number-2">1</span> TEXT back end</h2>
|
<h2 id="org6cc243f"><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-org6937d57" class="outline-3">
|
<div id="outline-container-orgaf1d1e1" class="outline-3">
|
||||||
<h3 id="org6937d57"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
<h3 id="orgaf1d1e1"><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-org5cb54f9" class="outline-3">
|
<div id="outline-container-orgefb87e8" class="outline-3">
|
||||||
<h3 id="org5cb54f9"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
<h3 id="orgefb87e8"><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-orgf81a70c" class="outline-3">
|
<div id="outline-container-org1c945d7" class="outline-3">
|
||||||
<h3 id="orgf81a70c"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
<h3 id="org1c945d7"><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-org90a8869" class="outline-3">
|
<div id="outline-container-org0374f22" class="outline-3">
|
||||||
<h3 id="org90a8869"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
<h3 id="org0374f22"><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-orgc32c03c" class="outline-3">
|
<div id="outline-container-orgd6e0ecb" class="outline-3">
|
||||||
<h3 id="orgc32c03c"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
<h3 id="orgd6e0ecb"><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-orgd611084" class="outline-3">
|
<div id="outline-container-org7a3a38b" class="outline-3">
|
||||||
<h3 id="orgd611084"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
<h3 id="org7a3a38b"><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-org7f51215" class="outline-3">
|
<div id="outline-container-org00c22c3" class="outline-3">
|
||||||
<h3 id="org7f51215"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
<h3 id="org00c22c3"><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-orgb5bb337" class="outline-3">
|
<div id="outline-container-org2a7e40f" class="outline-3">
|
||||||
<h3 id="orgb5bb337"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
|
<h3 id="org2a7e40f"><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-orgd025993" class="outline-3">
|
<div id="outline-container-orge00c4d9" class="outline-3">
|
||||||
<h3 id="orgd025993"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
<h3 id="orge00c4d9"><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-org7ab15ea" class="outline-3">
|
<div id="outline-container-orga36d15d" class="outline-3">
|
||||||
<h3 id="org7ab15ea"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
<h3 id="orga36d15d"><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-org1972586" class="outline-3">
|
<div id="outline-container-orge0149ce" class="outline-3">
|
||||||
<h3 id="org1972586"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
<h3 id="orge0149ce"><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-orgd2baeb8" class="outline-3">
|
<div id="outline-container-orgf7b26f0" class="outline-3">
|
||||||
<h3 id="orgd2baeb8"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
<h3 id="orgf7b26f0"><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-orgd45375f" class="outline-4">
|
<div id="outline-container-org8ea8da4" class="outline-4">
|
||||||
<h4 id="orgd45375f"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
<h4 id="org8ea8da4"><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-org8eea5d9" class="outline-4">
|
<div id="outline-container-org776447a" class="outline-4">
|
||||||
<h4 id="org8eea5d9"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
<h4 id="org776447a"><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-org9845ff5" class="outline-4">
|
<div id="outline-container-org4087439" class="outline-4">
|
||||||
<h4 id="org9845ff5"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
<h4 id="org4087439"><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-org93649cd" class="outline-4">
|
<div id="outline-container-org0f445ad" class="outline-4">
|
||||||
<h4 id="org93649cd"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
<h4 id="org0f445ad"><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-org34a2dca" class="outline-4">
|
<div id="outline-container-orgcc4ed47" class="outline-4">
|
||||||
<h4 id="org34a2dca"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
<h4 id="orgcc4ed47"><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: 2021-10-21 Thu 17:41</p>
|
<p class="date">Created: 2021-10-25 Mon 09:41</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>
|
||||||
<!-- 2021-10-21 Thu 17:41 -->
|
<!-- 2021-10-25 Mon 09:41 -->
|
||||||
<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="#org5c5a480">1. Metadata (metadata group)</a></li>
|
<li><a href="#orgb041867">1. Metadata (metadata group)</a></li>
|
||||||
<li><a href="#org36364e5">2. Electron (electron group)</a></li>
|
<li><a href="#org1f2f638">2. Electron (electron group)</a></li>
|
||||||
<li><a href="#orgb5b15bf">3. Nucleus (nucleus group)</a></li>
|
<li><a href="#orgacc59b7">3. Nucleus (nucleus group)</a></li>
|
||||||
<li><a href="#org87e2d22">4. Effective core potentials (ecp group)</a>
|
<li><a href="#orgf7e79e1">4. Effective core potentials (ecp group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c91060">4.1. Example</a></li>
|
<li><a href="#orgf9ca35f">4.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfd875c1">5. Basis set (basis group)</a>
|
<li><a href="#org735b61b">5. Basis set (basis group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge4a349e">5.1. Example</a></li>
|
<li><a href="#org870026d">5.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0c83b6a">6. Atomic orbitals (ao group)</a>
|
<li><a href="#orgb1738e5">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="#orga3ce626">7. Molecular orbitals (mo group)</a>
|
<li><a href="#org2bdd2ea">7. Molecular orbitals (mo group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf55af31">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
<li><a href="#org347090a">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||||
<li><a href="#org9eb5a4b">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
<li><a href="#org2586b2b">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org12f19fc">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
<li><a href="#orgc15b887">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||||
<li><a href="#org05fa2a0">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
<li><a href="#orgd2e6210">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-org5c5a480" class="outline-2">
|
<div id="outline-container-orgb041867" class="outline-2">
|
||||||
<h2 id="org5c5a480"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
<h2 id="orgb041867"><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="org5c031ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org008081a" 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-org36364e5" class="outline-2">
|
<div id="outline-container-org1f2f638" class="outline-2">
|
||||||
<h2 id="org36364e5"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
<h2 id="org1f2f638"><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="orgd9cda3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9ebdfe9" 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-orgb5b15bf" class="outline-2">
|
<div id="outline-container-orgacc59b7" class="outline-2">
|
||||||
<h2 id="orgb5b15bf"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
<h2 id="orgacc59b7"><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="org547629c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org52709a6" 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-org87e2d22" class="outline-2">
|
<div id="outline-container-orgf7e79e1" class="outline-2">
|
||||||
<h2 id="org87e2d22"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
<h2 id="orgf7e79e1"><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/10.1063/1.5121006for">https://doi.org/10.1063/1.5121006for</a> 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/10.1063/1.5121006for">https://doi.org/10.1063/1.5121006for</a> more info.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org65d5363" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7c4b7f1" 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-org3c91060" class="outline-3">
|
<div id="outline-container-orgf9ca35f" class="outline-3">
|
||||||
<h3 id="org3c91060"><span class="section-number-3">4.1</span> Example</h3>
|
<h3 id="orgf9ca35f"><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-orgfd875c1" class="outline-2">
|
<div id="outline-container-org735b61b" class="outline-2">
|
||||||
<h2 id="orgfd875c1"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
<h2 id="org735b61b"><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="orga67df3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1c976ef" 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-orge4a349e" class="outline-3">
|
<div id="outline-container-org870026d" class="outline-3">
|
||||||
<h3 id="orge4a349e"><span class="section-number-3">5.1</span> Example</h3>
|
<h3 id="org870026d"><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-org0c83b6a" class="outline-2">
|
<div id="outline-container-orgb1738e5" class="outline-2">
|
||||||
<h2 id="org0c83b6a"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
<h2 id="orgb1738e5"><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="#orgfd875c1">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
the <a href="#org735b61b">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="orga8de182" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8de1e83" 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-org0d5fb19" class="outline-3">
|
<div id="outline-container-orgc9dd6f3" class="outline-3">
|
||||||
<h3 id="ao_one_e"><a id="org0d5fb19"></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="orgc9dd6f3"></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="orgadf03a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org70b009d" 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-org4364a76" class="outline-3">
|
<div id="outline-container-org651465c" class="outline-3">
|
||||||
<h3 id="ao_two_e"><a id="org4364a76"></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="org651465c"></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="orgd014671" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd03701e" 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-orga3ce626" class="outline-2">
|
<div id="outline-container-org2bdd2ea" class="outline-2">
|
||||||
<h2 id="orga3ce626"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
<h2 id="org2bdd2ea"><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="orgcf76e61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5596f12" 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-orgf55af31" class="outline-3">
|
<div id="outline-container-org347090a" class="outline-3">
|
||||||
<h3 id="orgf55af31"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
<h3 id="org347090a"><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="orge76f875" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org535361c" 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-org9eb5a4b" class="outline-3">
|
<div id="outline-container-org2586b2b" class="outline-3">
|
||||||
<h3 id="org9eb5a4b"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
<h3 id="org2586b2b"><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="orgb6ac02f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org03f4be1" 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-org12f19fc" class="outline-2">
|
<div id="outline-container-orgc15b887" class="outline-2">
|
||||||
<h2 id="org12f19fc"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
<h2 id="orgc15b887"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org05fa2a0" class="outline-2">
|
<div id="outline-container-orgd2e6210" class="outline-2">
|
||||||
<h2 id="org05fa2a0"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
<h2 id="orgd2e6210"><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="org47c0057" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1ab1cb0" 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: 2021-10-21 Thu 17:41</p>
|
<p class="date">Created: 2021-10-25 Mon 09:41</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