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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-09-15 Wed 12:59 -->
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<!-- 2021-09-15 Wed 13:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>TREXIO source code documentation</title>
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||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
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||||
</div>
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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="date">Created: 2021-09-15 Wed 12:59</p>
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||||
<p class="date">Created: 2021-09-15 Wed 13:04</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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</body>
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16
Sparse.html
16
Sparse.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-09-15 Wed 12:59 -->
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<!-- 2021-09-15 Wed 13:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>‎</title>
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@ -232,8 +232,8 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#orgc2b46c4">1. Text back end</a></li>
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<li><a href="#org919d53b">2. HDF5 Back end</a></li>
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<li><a href="#org2d88bdb">1. Text back end</a></li>
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<li><a href="#org6542ab1">2. HDF5 Back end</a></li>
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</ul>
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</div>
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</div>
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@ -241,8 +241,8 @@ for the JavaScript code in this tag.
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See templator<sub>front.org</sub>
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</p>
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||||
<div id="outline-container-orgc2b46c4" class="outline-2">
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<h2 id="orgc2b46c4"><span class="section-number-2">1</span> Text back end</h2>
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||||
<div id="outline-container-org2d88bdb" class="outline-2">
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<h2 id="org2d88bdb"><span class="section-number-2">1</span> Text back end</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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As the size of the dataset should be extensible, the simplest
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@ -256,8 +256,8 @@ The offset can be used with <code>fseek(69L*offset, SEEK_SET)</code>
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</div>
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</div>
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<div id="outline-container-org919d53b" class="outline-2">
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<h2 id="org919d53b"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div id="outline-container-org6542ab1" class="outline-2">
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<h2 id="org6542ab1"><span class="section-number-2">2</span> HDF5 Back end</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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We need to declare the number of rows of the dataset as
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@ -278,7 +278,7 @@ If the offset+num > nmax, we need to extend the dataset.
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="date">Created: 2021-09-15 Wed 12:59</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 13:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-09-15 Wed 12:59 -->
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<!-- 2021-09-15 Wed 13:04 -->
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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" />
|
||||
<title>TREXIO source code documentation</title>
|
||||
@ -342,7 +342,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 12:59</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 13:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
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||||
</body>
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||||
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@ -3,7 +3,7 @@
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||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-09-15 Wed 12:59 -->
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<!-- 2021-09-15 Wed 13:04 -->
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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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||||
@ -333,106 +333,106 @@ for the JavaScript code in this tag.
|
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge016367">1. Coding conventions</a>
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||||
<li><a href="#org3c6e37d">1. Coding conventions</a>
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||||
<ul>
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||||
<li><a href="#orga834384">1.1. Memory allocation</a></li>
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||||
<li><a href="#org2e7b653">1.1. Memory allocation</a></li>
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</ul>
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</li>
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<li><a href="#org58a300c">2. Front end</a>
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<li><a href="#orge442095">2. Front end</a>
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||||
<ul>
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||||
<li><a href="#org8de8999">2.1. Error handling</a>
|
||||
<li><a href="#orgd5b3908">2.1. Error handling</a>
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||||
<ul>
|
||||
<li><a href="#orga9807f5">2.1.1. Decoding errors</a>
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||||
<li><a href="#orga5f7eaa">2.1.1. Decoding errors</a>
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||||
<ul>
|
||||
<li><a href="#orgad944d5">2.1.1.1. C source code</a></li>
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||||
<li><a href="#org490c2a8">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org518d408">2.1.1.3. Python interface</a></li>
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||||
<li><a href="#orgd4c80d8">2.1.1.1. C source code</a></li>
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||||
<li><a href="#org3215c34">2.1.1.2. Fortran interface</a></li>
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||||
<li><a href="#org52af6d6">2.1.1.3. Python interface</a></li>
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||||
</ul>
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||||
</li>
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</ul>
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||||
</li>
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<li><a href="#org92cd1da">2.2. Back ends</a>
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<li><a href="#org11507c1">2.2. Back ends</a>
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||||
<ul>
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||||
<li><a href="#org85f9fbe">2.2.1. C</a></li>
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||||
<li><a href="#org4c71535">2.2.2. Fortran</a></li>
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||||
<li><a href="#orgde93643">2.2.3. Python</a></li>
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||||
<li><a href="#org38b32d2">2.2.1. C</a></li>
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||||
<li><a href="#org71acd14">2.2.2. Fortran</a></li>
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<li><a href="#orgf668ed1">2.2.3. Python</a></li>
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</ul>
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</li>
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<li><a href="#org38fd325">2.3. Read/write behavior</a></li>
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<li><a href="#orgc3536b9">2.4. TREXIO file type</a>
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<li><a href="#org12b7e74">2.3. Read/write behavior</a></li>
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||||
<li><a href="#orgc96f041">2.4. TREXIO file type</a>
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||||
<ul>
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||||
<li><a href="#orgb496fea">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
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||||
<li><a href="#orgae1f6d0">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org815e05a">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#org3ba1d27">2.6. File opening</a>
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||||
<li><a href="#orgc35c7c3">2.5. Polymorphism of the file handle</a></li>
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||||
<li><a href="#orgabc0af0">2.6. File opening</a>
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||||
<ul>
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||||
<li><a href="#orgf4f02fb">2.6.1. C</a></li>
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||||
<li><a href="#org98f7c60">2.6.2. Fortran</a></li>
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||||
<li><a href="#org2d364ac">2.6.3. Python</a></li>
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||||
<li><a href="#org67f0efa">2.6.4. Zero-based versus one-based arrays of indices</a></li>
|
||||
<li><a href="#orgf3ffe6c">2.6.1. C</a></li>
|
||||
<li><a href="#orgf64ec6e">2.6.2. Fortran</a></li>
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||||
<li><a href="#org20f6cfe">2.6.3. Python</a></li>
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||||
<li><a href="#org3642212">2.6.4. Zero-based versus one-based arrays of indices</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orgcdc3b13">2.7. File closing</a>
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||||
<li><a href="#org347dbc8">2.7. File closing</a>
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||||
<ul>
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||||
<li><a href="#org41de806">2.7.1. C</a></li>
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||||
<li><a href="#orgbd6039b">2.7.2. Fortran</a></li>
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||||
<li><a href="#orga4af2be">2.7.3. Python</a></li>
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||||
<li><a href="#orge1ff308">2.7.1. C</a></li>
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||||
<li><a href="#org146b41a">2.7.2. Fortran</a></li>
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||||
<li><a href="#orgb4bf64e">2.7.3. Python</a></li>
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</ul>
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</li>
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</ul>
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</li>
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<li><a href="#orgeb30733">3. Templates for front end</a>
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<li><a href="#org142c72c">3. Templates for front end</a>
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||||
<ul>
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||||
<li><a href="#orgfb170e6">3.1. Description</a></li>
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||||
<li><a href="#orgff1539e">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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||||
<li><a href="#orgbafc093">3.1. Description</a></li>
|
||||
<li><a href="#org1a5a91f">3.2. Templates for front end has/read/write a single dimensioning variable</a>
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||||
<ul>
|
||||
<li><a href="#orgc9ec875">3.2.1. C templates for front end</a></li>
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||||
<li><a href="#org087926e">3.2.2. Fortran templates for front end</a></li>
|
||||
<li><a href="#org0be1310">3.2.3. Python templates for front end</a></li>
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||||
<li><a href="#org87c279d">3.2.1. C templates for front end</a></li>
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||||
<li><a href="#org5e515a6">3.2.2. Fortran templates for front end</a></li>
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||||
<li><a href="#org7bb4560">3.2.3. Python templates for front end</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org662de95">3.3. Templates for front end has/read/write a dataset of numerical data</a>
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||||
<li><a href="#orgc8e1000">3.3. Templates for front end has/read/write a dataset of numerical data</a>
|
||||
<ul>
|
||||
<li><a href="#org635961d">3.3.1. C templates for front end</a>
|
||||
<li><a href="#org020d989">3.3.1. C templates for front end</a>
|
||||
<ul>
|
||||
<li><a href="#org2678342">3.3.1.1. Function declarations</a></li>
|
||||
<li><a href="#org3ea50ac">3.3.1.2. Source code for double precision functions</a></li>
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||||
<li><a href="#orgcdbee12">3.3.1.3. Source code for single precision functions</a></li>
|
||||
<li><a href="#orgcc84df4">3.3.1.4. Source code for memory-safe functions</a></li>
|
||||
<li><a href="#orgcb09b9b">3.3.1.5. Source code for default functions</a></li>
|
||||
<li><a href="#orgcd3bed4">3.3.1.1. Function declarations</a></li>
|
||||
<li><a href="#org647e756">3.3.1.2. Source code for double precision functions</a></li>
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||||
<li><a href="#orgc112b04">3.3.1.3. Source code for single precision functions</a></li>
|
||||
<li><a href="#org1287ced">3.3.1.4. Source code for memory-safe functions</a></li>
|
||||
<li><a href="#org2758caa">3.3.1.5. Source code for default functions</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orgc530c78">3.3.2. Fortran templates for front end</a></li>
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||||
<li><a href="#orgd570341">3.3.3. Python templates for front end</a></li>
|
||||
<li><a href="#orge094395">3.3.2. Fortran templates for front end</a></li>
|
||||
<li><a href="#org3760b59">3.3.3. Python templates for front end</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#org89eb3a4">3.4. Sparse data structures</a></li>
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||||
<li><a href="#orgdb7dc33">3.5. Templates for front end has/read/write a dataset of strings</a>
|
||||
<li><a href="#org639d4ad">3.4. Sparse data structures</a></li>
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||||
<li><a href="#orge1d62ad">3.5. Templates for front end has/read/write a dataset of strings</a>
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||||
<ul>
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||||
<li><a href="#orged23511">3.5.1. Introduction</a></li>
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||||
<li><a href="#orgdca1a7e">3.5.2. C templates for front end</a></li>
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||||
<li><a href="#org94eb6b3">3.5.3. Fortran templates for front end</a></li>
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||||
<li><a href="#org1885436">3.5.4. Python templates for front end</a></li>
|
||||
<li><a href="#orga55586f">3.5.1. Introduction</a></li>
|
||||
<li><a href="#org95de5b5">3.5.2. C templates for front end</a></li>
|
||||
<li><a href="#org3030a6d">3.5.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orge93412a">3.5.4. Python templates for front end</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd8d922">3.6. Templates for front end has/read/write a single string attribute</a>
|
||||
<li><a href="#orgc75dbff">3.6. Templates for front end has/read/write a single string attribute</a>
|
||||
<ul>
|
||||
<li><a href="#org9e913f3">3.6.1. Introduction</a></li>
|
||||
<li><a href="#org647db30">3.6.2. C templates for front end</a></li>
|
||||
<li><a href="#org83d136d">3.6.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orgca7a13a">3.6.4. Python templates for front end</a></li>
|
||||
<li><a href="#org137aabb">3.6.1. Introduction</a></li>
|
||||
<li><a href="#org33ace08">3.6.2. C templates for front end</a></li>
|
||||
<li><a href="#orgc81cd65">3.6.3. Fortran templates for front end</a></li>
|
||||
<li><a href="#orgceb8263">3.6.4. Python templates for front end</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4caf991">4. Fortran helper/wrapper functions</a></li>
|
||||
<li><a href="#org9467554">4. Fortran helper/wrapper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge016367" class="outline-2">
|
||||
<h2 id="orge016367"><span class="section-number-2">1</span> Coding conventions</h2>
|
||||
<div id="outline-container-org3c6e37d" class="outline-2">
|
||||
<h2 id="org3c6e37d"><span class="section-number-2">1</span> Coding conventions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<ul class="org-ul">
|
||||
<li>integer types will be defined using types given in <code>stdint.h</code></li>
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@ -447,8 +447,8 @@ for the JavaScript code in this tag.
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||||
</ul>
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||||
</div>
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||||
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||||
<div id="outline-container-orga834384" class="outline-3">
|
||||
<h3 id="orga834384"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||
<div id="outline-container-org2e7b653" class="outline-3">
|
||||
<h3 id="org2e7b653"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Memory allocation of structures can be facilitated by using the
|
||||
@ -483,8 +483,8 @@ The maximum string size for the filenames is 4096 characters.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58a300c" class="outline-2">
|
||||
<h2 id="org58a300c"><span class="section-number-2">2</span> Front end</h2>
|
||||
<div id="outline-container-orge442095" class="outline-2">
|
||||
<h2 id="orge442095"><span class="section-number-2">2</span> Front end</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
All calls to TREXIO are thread-safe.
|
||||
@ -492,10 +492,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8de8999" class="outline-3">
|
||||
<h3 id="org8de8999"><span class="section-number-3">2.1</span> Error handling</h3>
|
||||
<div id="outline-container-orgd5b3908" class="outline-3">
|
||||
<h3 id="orgd5b3908"><span class="section-number-3">2.1</span> Error handling</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<table id="orgbe09fcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabc2140" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -717,8 +717,8 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9807f5" class="outline-4">
|
||||
<h4 id="orga9807f5"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
||||
<div id="outline-container-orga5f7eaa" class="outline-4">
|
||||
<h4 id="orga5f7eaa"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
The <code>trexio_string_of_error</code> converts an exit code into a string. The
|
||||
@ -741,8 +741,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad944d5" class="outline-5">
|
||||
<h5 id="orgad944d5"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
||||
<div id="outline-container-orgd4c80d8" class="outline-5">
|
||||
<h5 id="orgd4c80d8"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>*
|
||||
@ -847,8 +847,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org490c2a8" class="outline-5">
|
||||
<h5 id="org490c2a8"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3215c34" class="outline-5">
|
||||
<h5 id="org3215c34"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -864,8 +864,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org518d408" class="outline-5">
|
||||
<h5 id="org518d408"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
||||
<div id="outline-container-org52af6d6" class="outline-5">
|
||||
<h5 id="org52af6d6"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">Error</span>(<span style="color: #228b22;">Exception</span>):
|
||||
@ -904,8 +904,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92cd1da" class="outline-3">
|
||||
<h3 id="org92cd1da"><span class="section-number-3">2.2</span> Back ends</h3>
|
||||
<div id="outline-container-org11507c1" class="outline-3">
|
||||
<h3 id="org11507c1"><span class="section-number-3">2.2</span> Back ends</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
TREXIO has several back ends:
|
||||
@ -929,8 +929,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85f9fbe" class="outline-4">
|
||||
<h4 id="org85f9fbe"><span class="section-number-4">2.2.1</span> C</h4>
|
||||
<div id="outline-container-org38b32d2" class="outline-4">
|
||||
<h4 id="org38b32d2"><span class="section-number-4">2.2.1</span> C</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">back_end_t</span>;
|
||||
@ -946,8 +946,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c71535" class="outline-4">
|
||||
<h4 id="org4c71535"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
||||
<div id="outline-container-org71acd14" class="outline-4">
|
||||
<h4 id="org71acd14"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"> <span style="color: #228b22;">integer</span>(trexio_backend), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> TREXIO_HDF5 = 0</span>
|
||||
@ -959,8 +959,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde93643" class="outline-4">
|
||||
<h4 id="orgde93643"><span class="section-number-4">2.2.3</span> Python</h4>
|
||||
<div id="outline-container-orgf668ed1" class="outline-4">
|
||||
<h4 id="orgf668ed1"><span class="section-number-4">2.2.3</span> Python</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"># <span style="color: #b22222;">define TREXIO back ends</span>
|
||||
@ -974,8 +974,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38fd325" class="outline-3">
|
||||
<h3 id="org38fd325"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||
<div id="outline-container-org12b7e74" class="outline-3">
|
||||
<h3 id="org12b7e74"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Every time a reading function is called, the data is read from the
|
||||
@ -1003,8 +1003,8 @@ concurrent programs, the behavior is not specified.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc3536b9" class="outline-3">
|
||||
<h3 id="orgc3536b9"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div id="outline-container-orgc96f041" class="outline-3">
|
||||
<h3 id="orgc96f041"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>trexio_s</code> is the the main type for TREXIO files, visible to the users
|
||||
@ -1038,8 +1038,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb496fea" class="outline-4">
|
||||
<h4 id="orgb496fea"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
||||
<div id="outline-container-orgae1f6d0" class="outline-4">
|
||||
<h4 id="orgae1f6d0"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">File</span>:
|
||||
@ -1112,8 +1112,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org815e05a" class="outline-3">
|
||||
<h3 id="org815e05a"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div id="outline-container-orgc35c7c3" class="outline-3">
|
||||
<h3 id="orgc35c7c3"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
||||
@ -1132,8 +1132,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ba1d27" class="outline-3">
|
||||
<h3 id="org3ba1d27"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div id="outline-container-orgabc0af0" class="outline-3">
|
||||
<h3 id="orgabc0af0"><span class="section-number-3">2.6</span> File opening</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>trexio_open</code> creates a new TREXIO file or opens existing one.
|
||||
@ -1172,8 +1172,8 @@ renaming the <code>.txt</code> data files.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4f02fb" class="outline-4">
|
||||
<h4 id="orgf4f02fb"><span class="section-number-4">2.6.1</span> C</h4>
|
||||
<div id="outline-container-orgf3ffe6c" class="outline-4">
|
||||
<h4 id="orgf3ffe6c"><span class="section-number-4">2.6.1</span> C</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_t</span>*
|
||||
@ -1327,8 +1327,8 @@ renaming the <code>.txt</code> data files.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98f7c60" class="outline-4">
|
||||
<h4 id="org98f7c60"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
||||
<div id="outline-container-orgf64ec6e" class="outline-4">
|
||||
<h4 id="orgf64ec6e"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1345,8 +1345,8 @@ renaming the <code>.txt</code> data files.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d364ac" class="outline-4">
|
||||
<h4 id="org2d364ac"><span class="section-number-4">2.6.3</span> Python</h4>
|
||||
<div id="outline-container-org20f6cfe" class="outline-4">
|
||||
<h4 id="org20f6cfe"><span class="section-number-4">2.6.3</span> Python</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">open</span>(file_name: <span style="color: #483d8b;">str</span>, mode: <span style="color: #483d8b;">str</span>, back_end: <span style="color: #483d8b;">int</span>):
|
||||
@ -1383,8 +1383,8 @@ renaming the <code>.txt</code> data files.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67f0efa" class="outline-4">
|
||||
<h4 id="org67f0efa"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
||||
<div id="outline-container-org3642212" class="outline-4">
|
||||
<h4 id="org3642212"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
||||
<div class="outline-text-4" id="text-2-6-4">
|
||||
<p>
|
||||
Because arrays are zero-based in Fortran, we need to set a flag to
|
||||
@ -1417,8 +1417,8 @@ know if we need to shift by 1 arrays of indices.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdc3b13" class="outline-3">
|
||||
<h3 id="orgcdc3b13"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div id="outline-container-org347dbc8" class="outline-3">
|
||||
<h3 id="org347dbc8"><span class="section-number-3">2.7</span> File closing</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>trexio_close</code> closes an existing <code>trexio_t</code> file.
|
||||
@ -1435,8 +1435,8 @@ output:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41de806" class="outline-4">
|
||||
<h4 id="org41de806"><span class="section-number-4">2.7.1</span> C</h4>
|
||||
<div id="outline-container-orge1ff308" class="outline-4">
|
||||
<h4 id="orge1ff308"><span class="section-number-4">2.7.1</span> C</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1507,8 +1507,8 @@ output:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6039b" class="outline-4">
|
||||
<h4 id="orgbd6039b"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
||||
<div id="outline-container-org146b41a" class="outline-4">
|
||||
<h4 id="org146b41a"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1522,8 +1522,8 @@ output:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4af2be" class="outline-4">
|
||||
<h4 id="orga4af2be"><span class="section-number-4">2.7.3</span> Python</h4>
|
||||
<div id="outline-container-orgb4bf64e" class="outline-4">
|
||||
<h4 id="orgb4bf64e"><span class="section-number-4">2.7.3</span> Python</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">close</span>(trexio_file):
|
||||
@ -1545,12 +1545,12 @@ output:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb30733" class="outline-2">
|
||||
<h2 id="orgeb30733"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div id="outline-container-org142c72c" class="outline-2">
|
||||
<h2 id="org142c72c"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfb170e6" class="outline-3">
|
||||
<h3 id="orgfb170e6"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div id="outline-container-orgbafc093" class="outline-3">
|
||||
<h3 id="orgbafc093"><span class="section-number-3">3.1</span> Description</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Consider the following block of <code>trex.json</code>:
|
||||
@ -1746,8 +1746,8 @@ or double precision for integer and floating point numbers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff1539e" class="outline-3">
|
||||
<h3 id="orgff1539e"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-org1a5a91f" class="outline-3">
|
||||
<h3 id="org1a5a91f"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single dimensioning variable</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
This section concerns API calls related to dimensioning variables.
|
||||
@ -1816,8 +1816,8 @@ This section concerns API calls related to dimensioning variables.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9ec875" class="outline-4">
|
||||
<h4 id="orgc9ec875"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org87c279d" class="outline-4">
|
||||
<h4 id="org87c279d"><span class="section-number-4">3.2.1</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<p>
|
||||
The <code>C</code> templates that correspond to each of the abovementioned
|
||||
@ -2008,8 +2008,8 @@ precision (see Table above).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org087926e" class="outline-4">
|
||||
<h4 id="org087926e"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org5e515a6" class="outline-4">
|
||||
<h4 id="org5e515a6"><span class="section-number-4">3.2.2</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||
@ -2094,8 +2094,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0be1310" class="outline-4">
|
||||
<h4 id="org0be1310"><span class="section-number-4">3.2.3</span> Python templates for front end</h4>
|
||||
<div id="outline-container-org7bb4560" class="outline-4">
|
||||
<h4 id="org7bb4560"><span class="section-number-4">3.2.3</span> Python templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<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: <span style="color: #483d8b;">int</span>) -> <span style="color: #008b8b;">None</span>:
|
||||
@ -2180,8 +2180,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org662de95" class="outline-3">
|
||||
<h3 id="org662de95"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-orgc8e1000" class="outline-3">
|
||||
<h3 id="orgc8e1000"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
This section concerns API calls related to datasets.
|
||||
@ -2262,8 +2262,8 @@ This section concerns API calls related to datasets.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org635961d" class="outline-4">
|
||||
<h4 id="org635961d"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div id="outline-container-org020d989" class="outline-4">
|
||||
<h4 id="org020d989"><span class="section-number-4">3.3.1</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<p>
|
||||
The C templates that correspond to each of the abovementioned functions can be found below.
|
||||
@ -2274,13 +2274,13 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2678342" class="outline-5">
|
||||
<h5 id="org2678342"><span class="section-number-5">3.3.1.1</span> Function declarations</h5>
|
||||
<div id="outline-container-orgcd3bed4" class="outline-5">
|
||||
<h5 id="orgcd3bed4"><span class="section-number-5">3.3.1.1</span> Function declarations</h5>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3ea50ac" class="outline-5">
|
||||
<h5 id="org3ea50ac"><span class="section-number-5">3.3.1.2</span> Source code for double precision functions</h5>
|
||||
<div id="outline-container-org647e756" class="outline-5">
|
||||
<h5 id="org647e756"><span class="section-number-5">3.3.1.2</span> Source code for double precision functions</h5>
|
||||
<div class="outline-text-5" id="text-3-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -2408,8 +2408,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdbee12" class="outline-5">
|
||||
<h5 id="orgcdbee12"><span class="section-number-5">3.3.1.3</span> Source code for single precision functions</h5>
|
||||
<div id="outline-container-orgc112b04" class="outline-5">
|
||||
<h5 id="orgc112b04"><span class="section-number-5">3.3.1.3</span> Source code for single precision functions</h5>
|
||||
<div class="outline-text-5" id="text-3-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -2550,11 +2550,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc84df4" class="outline-5">
|
||||
<h5 id="orgcc84df4"><span class="section-number-5">3.3.1.4</span> Source code for memory-safe functions</h5>
|
||||
<div id="outline-container-org1287ced" class="outline-5">
|
||||
<h5 id="org1287ced"><span class="section-number-5">3.3.1.4</span> Source code for memory-safe functions</h5>
|
||||
<div class="outline-text-5" id="text-3-3-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgbd9827c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
<pre class="src src-c" id="orgefc8ed1"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
int64_t $group_dset_dim$ = 0;
|
||||
|
||||
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
|
||||
@ -2710,8 +2710,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb09b9b" class="outline-5">
|
||||
<h5 id="orgcb09b9b"><span class="section-number-5">3.3.1.5</span> Source code for default functions</h5>
|
||||
<div id="outline-container-org2758caa" class="outline-5">
|
||||
<h5 id="org2758caa"><span class="section-number-5">3.3.1.5</span> Source code for default functions</h5>
|
||||
<div class="outline-text-5" id="text-3-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -2785,8 +2785,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc530c78" class="outline-4">
|
||||
<h4 id="orgc530c78"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orge094395" class="outline-4">
|
||||
<h4 id="orge094395"><span class="section-number-4">3.3.2</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||
@ -2871,8 +2871,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd570341" class="outline-4">
|
||||
<h4 id="orgd570341"><span class="section-number-4">3.3.3</span> Python templates for front end</h4>
|
||||
<div id="outline-container-org3760b59" class="outline-4">
|
||||
<h4 id="org3760b59"><span class="section-number-4">3.3.3</span> Python templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<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>:
|
||||
@ -3067,8 +3067,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89eb3a4" class="outline-3">
|
||||
<h3 id="org89eb3a4"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div id="outline-container-org639d4ad" class="outline-3">
|
||||
<h3 id="org639d4ad"><span class="section-number-3">3.4</span> Sparse data structures</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Sparse data structures are used typically for large tensors such as
|
||||
@ -3209,12 +3209,12 @@ For the values,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb7dc33" class="outline-3">
|
||||
<h3 id="orgdb7dc33"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-orge1d62ad" class="outline-3">
|
||||
<h3 id="orge1d62ad"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
</div>
|
||||
<div id="outline-container-orged23511" class="outline-4">
|
||||
<h4 id="orged23511"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga55586f" class="outline-4">
|
||||
<h4 id="orga55586f"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<p>
|
||||
This section concerns API calls related to datasets of strings.
|
||||
@ -3254,8 +3254,8 @@ This section concerns API calls related to datasets of strings.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdca1a7e" class="outline-4">
|
||||
<h4 id="orgdca1a7e"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org95de5b5" class="outline-4">
|
||||
<h4 id="org95de5b5"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<p>
|
||||
First parameter is the <code>TREXIO</code> file handle. Second parameter is the variable to be written/read
|
||||
@ -3502,8 +3502,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94eb6b3" class="outline-4">
|
||||
<h4 id="org94eb6b3"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-org3030a6d" class="outline-4">
|
||||
<h4 id="org3030a6d"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||
@ -3599,8 +3599,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1885436" class="outline-4">
|
||||
<h4 id="org1885436"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
||||
<div id="outline-container-orge93412a" class="outline-4">
|
||||
<h4 id="orge93412a"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-5-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w: <span style="color: #483d8b;">list</span>) -> <span style="color: #008b8b;">None</span>:
|
||||
@ -3716,12 +3716,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd8d922" class="outline-3">
|
||||
<h3 id="orgcd8d922"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-orgc75dbff" class="outline-3">
|
||||
<h3 id="orgc75dbff"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
</div>
|
||||
<div id="outline-container-org9e913f3" class="outline-4">
|
||||
<h4 id="org9e913f3"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div id="outline-container-org137aabb" class="outline-4">
|
||||
<h4 id="org137aabb"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<p>
|
||||
This section concerns API calls related to string attributes.
|
||||
@ -3761,8 +3761,8 @@ This section concerns API calls related to string attributes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org647db30" class="outline-4">
|
||||
<h4 id="org647db30"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div id="outline-container-org33ace08" class="outline-4">
|
||||
<h4 id="org33ace08"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -3861,8 +3861,8 @@ This section concerns API calls related to string attributes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d136d" class="outline-4">
|
||||
<h4 id="org83d136d"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div id="outline-container-orgc81cd65" class="outline-4">
|
||||
<h4 id="orgc81cd65"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<p>
|
||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||
@ -3939,8 +3939,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca7a13a" class="outline-4">
|
||||
<h4 id="orgca7a13a"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
||||
<div id="outline-container-orgceb8263" class="outline-4">
|
||||
<h4 id="orgceb8263"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
||||
<div class="outline-text-4" id="text-3-6-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_str$(trexio_file, str_w: <span style="color: #483d8b;">str</span>) -> <span style="color: #008b8b;">None</span>:
|
||||
@ -4030,8 +4030,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4caf991" class="outline-2">
|
||||
<h2 id="org4caf991"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div id="outline-container-org9467554" class="outline-2">
|
||||
<h2 id="org9467554"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
||||
@ -4165,7 +4165,7 @@ two code are identical, i.e. if the <code>assert</code> statement pass.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 12:59</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 13:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-09-15 Wed 12:59 -->
|
||||
<!-- 2021-09-15 Wed 13:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>HDF5 back end</title>
|
||||
@ -311,27 +311,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga15b4d9">1. HDF5 back end</a>
|
||||
<li><a href="#orgf9a6442">1. HDF5 back end</a>
|
||||
<ul>
|
||||
<li><a href="#orgba7274d">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org5a69a2a">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org583b65f">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#orgd74ffd9">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#orgeb179c4">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org05f9929">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orge3d1ab9">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
<li><a href="#org65f9091">1.1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgae4fa7f">1.2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org82116b5">1.3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#orgc66fa58">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
|
||||
<li><a href="#org0c3aec8">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org3c15ed9">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org44d0569">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga15b4d9" class="outline-2">
|
||||
<h2 id="orga15b4d9"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div id="outline-container-orgf9a6442" class="outline-2">
|
||||
<h2 id="orgf9a6442"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgba7274d" class="outline-3">
|
||||
<h3 id="orgba7274d"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div id="outline-container-org65f9091" class="outline-3">
|
||||
<h3 id="org65f9091"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> $GROUP$_GROUP_NAME <span style="color: #8b2252;">"$group$"</span>
|
||||
@ -343,8 +343,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a69a2a" class="outline-3">
|
||||
<h3 id="org5a69a2a"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div id="outline-container-orgae4fa7f" class="outline-3">
|
||||
<h3 id="orgae4fa7f"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_hdf5_s</span> {
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org583b65f" class="outline-3">
|
||||
<h3 id="org583b65f"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div id="outline-container-org82116b5" class="outline-3">
|
||||
<h3 id="org82116b5"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -439,8 +439,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd74ffd9" class="outline-3">
|
||||
<h3 id="orgd74ffd9"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div id="outline-container-orgc66fa58" class="outline-3">
|
||||
<h3 id="orgc66fa58"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -556,8 +556,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb179c4" class="outline-3">
|
||||
<h3 id="orgeb179c4"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div id="outline-container-org0c3aec8" class="outline-3">
|
||||
<h3 id="org0c3aec8"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -686,8 +686,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05f9929" class="outline-3">
|
||||
<h3 id="org05f9929"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div id="outline-container-org3c15ed9" class="outline-3">
|
||||
<h3 id="org3c15ed9"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -898,8 +898,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3d1ab9" class="outline-3">
|
||||
<h3 id="orge3d1ab9"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div id="outline-container-org44d0569" class="outline-3">
|
||||
<h3 id="org44d0569"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1026,7 +1026,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 12:59</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 13:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-09-15 Wed 12:59 -->
|
||||
<!-- 2021-09-15 Wed 13:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TEXT back end</title>
|
||||
@ -311,26 +311,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5a6b943">1. TEXT back end</a>
|
||||
<li><a href="#org9e102bc">1. TEXT back end</a>
|
||||
<ul>
|
||||
<li><a href="#org0ed06e8">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org7b17bc8">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org4be192f">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org0fa98bf">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org7e7cddb">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#org1bd6f65">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org2f6c3a4">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#org3112551">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#orgf98d600">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org937e93c">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#orgbd299d4">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#org13d81f4">1.12. RDM struct (hard-coded)</a>
|
||||
<li><a href="#orgc214aaf">1.1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org7a8e305">1.2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org828d71b">1.3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org8108099">1.4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org80d3c67">1.5. Template for text read struct</a></li>
|
||||
<li><a href="#orgbf4e2b3">1.6. Template for text flush struct</a></li>
|
||||
<li><a href="#org848d5bb">1.7. Template for text free memory</a></li>
|
||||
<li><a href="#orgde209bf">1.8. Template for has/read/write the num attribute</a></li>
|
||||
<li><a href="#org2598d80">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||
<li><a href="#org3379ce8">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||
<li><a href="#org96dbb34">1.11. Template for has/read/write the string attribute</a></li>
|
||||
<li><a href="#orgd7ba6d0">1.12. RDM struct (hard-coded)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4b91c2">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#orgdc82e88">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#org2d081e2">1.12.3. Free memory</a></li>
|
||||
<li><a href="#org7c39934">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orgd5186b4">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#org63fd98c">1.12.1. Read the complete struct</a></li>
|
||||
<li><a href="#org71ec405">1.12.2. Flush the complete struct</a></li>
|
||||
<li><a href="#org0c9422c">1.12.3. Free memory</a></li>
|
||||
<li><a href="#orgda88092">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
|
||||
<li><a href="#orge7603b2">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a6b943" class="outline-2">
|
||||
<h2 id="org5a6b943"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div id="outline-container-org9e102bc" class="outline-2">
|
||||
<h2 id="org9e102bc"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The "file" produced by the text back end is a directory with one
|
||||
@ -361,8 +361,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ed06e8" class="outline-3">
|
||||
<h3 id="org0ed06e8"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div id="outline-container-orgc214aaf" class="outline-3">
|
||||
<h3 id="orgc214aaf"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
||||
@ -380,8 +380,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b17bc8" class="outline-3">
|
||||
<h3 id="org7b17bc8"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div id="outline-container-org7a8e305" class="outline-3">
|
||||
<h3 id="org7a8e305"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">rdm_s</span> {
|
||||
@ -407,8 +407,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4be192f" class="outline-3">
|
||||
<h3 id="org4be192f"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div id="outline-container-org828d71b" class="outline-3">
|
||||
<h3 id="org828d71b"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -509,8 +509,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fa98bf" class="outline-3">
|
||||
<h3 id="org0fa98bf"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div id="outline-container-org8108099" class="outline-3">
|
||||
<h3 id="org8108099"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -535,8 +535,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e7cddb" class="outline-3">
|
||||
<h3 id="org7e7cddb"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div id="outline-container-org80d3c67" class="outline-3">
|
||||
<h3 id="org80d3c67"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">$group$_t*
|
||||
@ -805,8 +805,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bd6f65" class="outline-3">
|
||||
<h3 id="org1bd6f65"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div id="outline-container-orgbf4e2b3" class="outline-3">
|
||||
<h3 id="orgbf4e2b3"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -870,8 +870,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6c3a4" class="outline-3">
|
||||
<h3 id="org2f6c3a4"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div id="outline-container-org848d5bb" class="outline-3">
|
||||
<h3 id="org848d5bb"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<p>
|
||||
Memory is allocated when reading. The following function frees memory.
|
||||
@ -916,8 +916,8 @@ Memory is allocated when reading. The following function frees memory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3112551" class="outline-3">
|
||||
<h3 id="org3112551"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div id="outline-container-orgde209bf" class="outline-3">
|
||||
<h3 id="orgde209bf"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -979,8 +979,8 @@ Memory is allocated when reading. The following function frees memory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf98d600" class="outline-3">
|
||||
<h3 id="orgf98d600"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div id="outline-container-org2598d80" class="outline-3">
|
||||
<h3 id="org2598d80"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||
<div class="outline-text-3" id="text-1-9">
|
||||
<p>
|
||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||
@ -1076,8 +1076,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org937e93c" class="outline-3">
|
||||
<h3 id="org937e93c"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div id="outline-container-org3379ce8" class="outline-3">
|
||||
<h3 id="org3379ce8"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||
<div class="outline-text-3" id="text-1-10">
|
||||
<p>
|
||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||
@ -1178,8 +1178,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbd299d4" class="outline-3">
|
||||
<h3 id="orgbd299d4"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div id="outline-container-org96dbb34" class="outline-3">
|
||||
<h3 id="org96dbb34"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||
<div class="outline-text-3" id="text-1-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1253,12 +1253,12 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org13d81f4" class="outline-3">
|
||||
<h3 id="org13d81f4"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div id="outline-container-orgd7ba6d0" class="outline-3">
|
||||
<h3 id="orgd7ba6d0"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
|
||||
<div class="outline-text-3" id="text-1-12">
|
||||
</div>
|
||||
<div id="outline-container-orgf4b91c2" class="outline-4">
|
||||
<h4 id="orgf4b91c2"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div id="outline-container-org63fd98c" class="outline-4">
|
||||
<h4 id="org63fd98c"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
|
||||
<div class="outline-text-4" id="text-1-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">rdm_t</span>* <span style="color: #0000ff;">trexio_text_read_rdm</span>(<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>);
|
||||
@ -1353,8 +1353,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc82e88" class="outline-4">
|
||||
<h4 id="orgdc82e88"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div id="outline-container-org71ec405" class="outline-4">
|
||||
<h4 id="org71ec405"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
|
||||
<div class="outline-text-4" id="text-1-12-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_flush_rdm</span>(<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>);
|
||||
@ -1396,8 +1396,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d081e2" class="outline-4">
|
||||
<h4 id="org2d081e2"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div id="outline-container-org0c9422c" class="outline-4">
|
||||
<h4 id="org0c9422c"><span class="section-number-4">1.12.3</span> Free memory</h4>
|
||||
<div class="outline-text-4" id="text-1-12-3">
|
||||
<p>
|
||||
Memory is allocated when reading. The followig function frees memory.
|
||||
@ -1433,8 +1433,8 @@ Memory is allocated when reading. The followig function frees memory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c39934" class="outline-4">
|
||||
<h4 id="org7c39934"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-orgda88092" class="outline-4">
|
||||
<h4 id="orgda88092"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
|
||||
<div class="outline-text-4" id="text-1-12-4">
|
||||
<p>
|
||||
The <code>one_e</code> array is assumed allocated with the appropriate size.
|
||||
@ -1500,8 +1500,8 @@ The <code>one_e</code> array is assumed allocated with the appropriate size.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5186b4" class="outline-4">
|
||||
<h4 id="orgd5186b4"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div id="outline-container-orge7603b2" class="outline-4">
|
||||
<h4 id="orge7603b2"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
|
||||
<div class="outline-text-4" id="text-1-12-5">
|
||||
<p>
|
||||
<code>two_e</code> is a sparse data structure, which can be too large to fit
|
||||
@ -1609,7 +1609,7 @@ file for each sparse float structure.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 12:59</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 13:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
123
trex.html
123
trex.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-09-15 Wed 12:59 -->
|
||||
<!-- 2021-09-15 Wed 13:04 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREX Configuration file</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcd9c9c7">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#orgf4b51c3">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orgca572d7">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org24055aa">4. Effective core potentials (ecp group)</a></li>
|
||||
<li><a href="#orgc052c4e">5. Basis set (basis group)</a></li>
|
||||
<li><a href="#org794baf2">6. Atomic orbitals (ao group)</a>
|
||||
<li><a href="#org0274d68">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org32458da">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orgeebf37c">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org8d46179">4. Effective core potentials (ecp group)</a></li>
|
||||
<li><a href="#orga3001f3">5. Basis set (basis group)</a></li>
|
||||
<li><a href="#orga5c5fde">6. Atomic orbitals (ao group)</a>
|
||||
<ul>
|
||||
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
||||
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge24982a">7. Molecular orbitals (mo group)</a>
|
||||
<li><a href="#org397600b">7. Molecular orbitals (mo group)</a>
|
||||
<ul>
|
||||
<li><a href="#org7f89e14">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org7018d89">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
<li><a href="#org9df6d0c">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#orgdd739a0">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org66f6985">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#orga67ab4e">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org0cfd980">10. Appendix</a>
|
||||
<li><a href="#org4606a86">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||
<li><a href="#org34ae59e">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org7c614f9">10. Appendix</a>
|
||||
<ul>
|
||||
<li><a href="#org29e8853">10.1. Python script from table to json</a></li>
|
||||
<li><a href="#org9fe4e98">10.1. Python script from table to json</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -386,8 +386,8 @@ arrays are 0-based. Hence, we introduce the <code>index</code> type which is an
|
||||
1-based <code>int</code> in the Fortran interface and 0-based otherwise.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orgcd9c9c7" class="outline-2">
|
||||
<h2 id="orgcd9c9c7"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div id="outline-container-org0274d68" class="outline-2">
|
||||
<h2 id="org0274d68"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
As we expect our files to be archived in open-data repositories, we
|
||||
@ -397,7 +397,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="orgaaeccfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ca046a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -464,15 +464,15 @@ authors of the file, and a textual description.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4b51c3" class="outline-2">
|
||||
<h2 id="orgf4b51c3"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div id="outline-container-org32458da" class="outline-2">
|
||||
<h2 id="org32458da"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
We consider wave functions expressed in the spin-free formalism, where
|
||||
the number of ↑ and ↓ electrons is fixed.
|
||||
</p>
|
||||
|
||||
<table id="org10326a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c2b084" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -511,15 +511,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca572d7" class="outline-2">
|
||||
<h2 id="orgca572d7"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div id="outline-container-orgeebf37c" class="outline-2">
|
||||
<h2 id="orgeebf37c"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The nuclei are considered as fixed point charges. Coordinates are
|
||||
given in Cartesian \((x,y,z)\) format.
|
||||
</p>
|
||||
|
||||
<table id="org8f7faa5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e8ee90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -579,8 +579,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24055aa" class="outline-2">
|
||||
<h2 id="org24055aa"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||
<div id="outline-container-org8d46179" class="outline-2">
|
||||
<h2 id="org8d46179"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
|
||||
@ -597,7 +597,10 @@ core electrons of atom \(A\) is expressed as
|
||||
<p>
|
||||
The functions \(V_{A\ell}\) are parameterized as:
|
||||
\[
|
||||
V_{A \ell}(\mathbf{r}) = \sum_{q=1}^{N_{q \ell}} \beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_A}|^{n_{A q \ell}}\, e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_A|^2}}
|
||||
V_{A \ell}(\mathbf{r}) =
|
||||
\sum_{q=1}^{N_{q \ell}}
|
||||
\beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_{A}|^{n_{A q \ell}}\,
|
||||
e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_A|^2 }}
|
||||
\]
|
||||
</p>
|
||||
|
||||
@ -605,7 +608,7 @@ The functions \(V_{A\ell}\) are parameterized as:
|
||||
See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.4984046</a> for more info.
|
||||
</p>
|
||||
|
||||
<table id="orgc859806" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1bd4c95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -714,8 +717,8 @@ See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.49
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc052c4e" class="outline-2">
|
||||
<h2 id="orgc052c4e"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div id="outline-container-orga3001f3" class="outline-2">
|
||||
<h2 id="orga3001f3"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
We consider here basis functions centered on nuclei. Hence, we enable
|
||||
@ -768,7 +771,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
|
||||
All the basis set parameters are stored in one-dimensional arrays:
|
||||
</p>
|
||||
|
||||
<table id="org04105db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16c46de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -937,8 +940,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org794baf2" class="outline-2">
|
||||
<h2 id="org794baf2"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div id="outline-container-orga5c5fde" class="outline-2">
|
||||
<h2 id="orga5c5fde"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -986,13 +989,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#orgc052c4e">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#orga3001f3">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
normalization factor of the atomic orbitals in spherical coordinates.
|
||||
The normalization factor of the \(xy\) function which should be
|
||||
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</p>
|
||||
|
||||
<table id="orgab54ff5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d4c342" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1044,8 +1047,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org849429b" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org849429b"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org92be548" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org92be548"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-ao_one_e">
|
||||
<ul class="org-ul">
|
||||
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
||||
@ -1063,7 +1066,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="orge6796a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bc3a45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1130,8 +1133,8 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org043abd4" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org043abd4"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div id="outline-container-orga2659f6" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="orga2659f6"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-ao_two_e">
|
||||
<p>
|
||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||
@ -1152,7 +1155,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="org76ce3a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e6e88c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1192,10 +1195,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge24982a" class="outline-2">
|
||||
<h2 id="orge24982a"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div id="outline-container-org397600b" class="outline-2">
|
||||
<h2 id="org397600b"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="orgb983408" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c11621" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1261,8 +1264,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f89e14" class="outline-3">
|
||||
<h3 id="org7f89e14"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org9df6d0c" class="outline-3">
|
||||
<h3 id="org9df6d0c"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1270,7 +1273,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org626cb84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23f3c89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1337,8 +1340,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7018d89" class="outline-3">
|
||||
<h3 id="org7018d89"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div id="outline-container-orgdd739a0" class="outline-3">
|
||||
<h3 id="orgdd739a0"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-7-2">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1346,7 +1349,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org9df2069" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a41db4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1386,13 +1389,13 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66f6985" class="outline-2">
|
||||
<h2 id="org66f6985"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
<div id="outline-container-org4606a86" class="outline-2">
|
||||
<h2 id="org4606a86"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||
</div>
|
||||
<div id="outline-container-orga67ab4e" class="outline-2">
|
||||
<h2 id="orga67ab4e"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
||||
<div id="outline-container-org34ae59e" class="outline-2">
|
||||
<h2 id="org34ae59e"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<table id="orgd553fea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5770d35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1445,15 +1448,15 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cfd980" class="outline-2">
|
||||
<h2 id="org0cfd980"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div id="outline-container-org7c614f9" class="outline-2">
|
||||
<h2 id="org7c614f9"><span class="section-number-2">10</span> Appendix</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
</div>
|
||||
<div id="outline-container-org29e8853" class="outline-3">
|
||||
<h3 id="org29e8853"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div id="outline-container-org9fe4e98" class="outline-3">
|
||||
<h3 id="org9fe4e98"><span class="section-number-3">10.1</span> Python script from table to json</h3>
|
||||
<div class="outline-text-3" id="text-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgd09bc32"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<pre class="src src-python" id="orga619892"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
|
||||
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">""" "%s": {"""</span>%(title))
|
||||
<span style="color: #a0522d;">indent</span> = <span style="color: #8b2252;">" "</span>
|
||||
<span style="color: #a0522d;">f1</span> = 0 ; <span style="color: #a0522d;">f2</span> = 0 ; <span style="color: #a0522d;">f3</span> = 0
|
||||
@ -1506,7 +1509,7 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 12:59</p>
|
||||
<p class="date">Created: 2021-09-15 Wed 13:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user