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scemama 2021-09-14 09:40:10 +00:00
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commit 111b162965
7 changed files with 1423 additions and 356 deletions
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4
README.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-09-13 Mon 16:10 -->
<!-- 2021-09-14 Tue 09:40 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TREXIO source code documentation</title>
@ -342,7 +342,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-09-13 Mon 16:10</p>
<p class="date">Created: 2021-09-14 Tue 09:40</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

16
Sparse.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-09-13 Mon 16:10 -->
<!-- 2021-09-14 Tue 09:40 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>&lrm;</title>
@ -232,8 +232,8 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgdb85130">1. Text back end</a></li>
<li><a href="#orgd8c5353">2. HDF5 Back end</a></li>
<li><a href="#org19e9c9b">1. Text back end</a></li>
<li><a href="#org9683a7b">2. HDF5 Back end</a></li>
</ul>
</div>
</div>
@ -241,8 +241,8 @@ for the JavaScript code in this tag.
See templator<sub>front.org</sub>
</p>
<div id="outline-container-orgdb85130" class="outline-2">
<h2 id="orgdb85130"><span class="section-number-2">1</span> Text back end</h2>
<div id="outline-container-org19e9c9b" class="outline-2">
<h2 id="org19e9c9b"><span class="section-number-2">1</span> Text back end</h2>
<div class="outline-text-2" id="text-1">
<p>
As the size of the dataset should be extensible, the simplest
@ -256,8 +256,8 @@ The offset can be used with <code>fseek(69L*offset, SEEK_SET)</code>
</div>
</div>
<div id="outline-container-orgd8c5353" class="outline-2">
<h2 id="orgd8c5353"><span class="section-number-2">2</span> HDF5 Back end</h2>
<div id="outline-container-org9683a7b" class="outline-2">
<h2 id="org9683a7b"><span class="section-number-2">2</span> HDF5 Back end</h2>
<div class="outline-text-2" id="text-2">
<p>
We need to declare the number of rows of the dataset as
@ -278,7 +278,7 @@ If the offset+num &gt; nmax, we need to extend the dataset.
</div>
</div>
<div id="postamble" class="status">
<p class="date">Created: 2021-09-13 Mon 16:10</p>
<p class="date">Created: 2021-09-14 Tue 09:40</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

4
index.html
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@ -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>
<!-- 2021-09-13 Mon 16:10 -->
<!-- 2021-09-14 Tue 09:40 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TREXIO source code documentation</title>
@ -342,7 +342,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-09-13 Mon 16:10</p>
<p class="date">Created: 2021-09-14 Tue 09:40</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

1352
templator_front.html
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60
templator_hdf5.html
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@ -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>
<!-- 2021-09-13 Mon 16:10 -->
<!-- 2021-09-14 Tue 09:40 -->
<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="#org1b627ce">1. HDF5 back end</a>
<li><a href="#orgcdebfe6">1. HDF5 back end</a>
<ul>
<li><a href="#org928c5c5">1.1. Template for HDF5 definitions</a></li>
<li><a href="#org9d53230">1.2. Template for HDF5 structures</a></li>
<li><a href="#orgf738e74">1.3. Template for HDF5 init/deinit</a></li>
<li><a href="#orgdbb1d7f">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
<li><a href="#org8b7d923">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org528acf7">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#orga980398">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
<li><a href="#orgd2f3eef">1.1. Template for HDF5 definitions</a></li>
<li><a href="#orga832185">1.2. Template for HDF5 structures</a></li>
<li><a href="#orga9ed498">1.3. Template for HDF5 init/deinit</a></li>
<li><a href="#org57e1c12">1.4. Template for HDF5 has/read/write a single dimensioning variable</a></li>
<li><a href="#org864bc17">1.5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org1e8a08f">1.6. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org68b4d7f">1.7. Template for HDF5 has/read/write a single string attribute</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org1b627ce" class="outline-2">
<h2 id="org1b627ce"><span class="section-number-2">1</span> HDF5 back end</h2>
<div id="outline-container-orgcdebfe6" class="outline-2">
<h2 id="orgcdebfe6"><span class="section-number-2">1</span> HDF5 back end</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-org928c5c5" class="outline-3">
<h3 id="org928c5c5"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
<div id="outline-container-orgd2f3eef" class="outline-3">
<h3 id="orgd2f3eef"><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>
@ -343,15 +343,14 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org9d53230" class="outline-3">
<h3 id="org9d53230"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
<div id="outline-container-orga832185" class="outline-3">
<h3 id="orga832185"><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> {
<span style="color: #228b22;">trexio_t</span> <span style="color: #a0522d;">parent</span> ;
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">file_id</span>;
hid_t $group$_group;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>;
} <span style="color: #228b22;">trexio_hdf5_t</span>;
</pre>
</div>
@ -359,8 +358,8 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-orgf738e74" class="outline-3">
<h3 id="orgf738e74"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
<div id="outline-container-orga9ed498" class="outline-3">
<h3 id="orga9ed498"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -440,8 +439,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orgdbb1d7f" class="outline-3">
<h3 id="orgdbb1d7f"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
<div id="outline-container-org57e1c12" class="outline-3">
<h3 id="org57e1c12"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write a single dimensioning variable</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -557,8 +556,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org8b7d923" class="outline-3">
<h3 id="org8b7d923"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
<div id="outline-container-org864bc17" class="outline-3">
<h3 id="org864bc17"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write a dataset of numerical data</h3>
<div class="outline-text-3" id="text-1-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -687,8 +686,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org528acf7" class="outline-3">
<h3 id="org528acf7"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write a dataset of strings</h3>
<div id="outline-container-org1e8a08f" class="outline-3">
<h3 id="org1e8a08f"><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>
@ -819,15 +818,22 @@ for the JavaScript code in this tag.
/* <span style="color: #b22222;">we are going to write variable-length strings </span>*/
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">memtype</span> = H5Tcopy (H5T_C_S1);
<span style="color: #a020f0;">if</span> (memtype &lt;= 0) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
status = H5Tset_size (memtype, H5T_VARIABLE);
<span style="color: #a020f0;">if</span> (status &lt; 0) <span style="color: #a020f0;">return</span> TREXIO_FAILURE;
<span style="color: #a020f0;">if</span> ( H5LTfind_dataset(f-&gt;$group$_group, $GROUP_DSET$_NAME) != 1 ) {
/* <span style="color: #b22222;">code to create dataset </span>*/
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">filetype</span> = H5Tcopy (H5T_FORTRAN_S1);
<span style="color: #a020f0;">if</span> (filetype &lt;= 0) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
status = H5Tset_size (filetype, H5T_VARIABLE);
<span style="color: #a020f0;">if</span> (status &lt; 0) <span style="color: #a020f0;">return</span> TREXIO_FAILURE;
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">dspace</span> = H5Screate_simple( (<span style="color: #228b22;">int</span>) rank, (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">hsize_t</span>*) dims, <span style="color: #008b8b;">NULL</span>);
<span style="color: #a020f0;">if</span> (dspace &lt;= 0) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
dset_id = H5Dcreate (f-&gt;$group$_group, $GROUP_DSET$_NAME, filetype, dspace,
H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
@ -892,8 +898,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orga980398" class="outline-3">
<h3 id="orga980398"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
<div id="outline-container-org68b4d7f" class="outline-3">
<h3 id="org68b4d7f"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write a single string attribute</h3>
<div class="outline-text-3" id="text-1-7">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1020,7 +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: 2021-09-13 Mon 16:10</p>
<p class="date">Created: 2021-09-14 Tue 09:40</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

123
templator_text.html
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@ -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>
<!-- 2021-09-13 Mon 16:10 -->
<!-- 2021-09-14 Tue 09:40 -->
<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="#org2feb97a">1. TEXT back end</a>
<li><a href="#org7e9e3d5">1. TEXT back end</a>
<ul>
<li><a href="#org624505b">1.1. Template for group-related structures in text back end</a></li>
<li><a href="#org13394c4">1.2. Template for general structure in text back end</a></li>
<li><a href="#org65107da">1.3. Initialize function (constant part)</a></li>
<li><a href="#orgb332f70">1.4. Deinitialize function (templated part)</a></li>
<li><a href="#org6310ace">1.5. Template for text read struct</a></li>
<li><a href="#org8adcbb6">1.6. Template for text flush struct</a></li>
<li><a href="#orgba9ef41">1.7. Template for text free memory</a></li>
<li><a href="#org973a8d2">1.8. Template for has/read/write the num attribute</a></li>
<li><a href="#orgca4da6e">1.9. Template for has/read/write the dataset of numerical data</a></li>
<li><a href="#orga2eaf62">1.10. Template for has/read/write the dataset of strings</a></li>
<li><a href="#org1d571e2">1.11. Template for has/read/write the string attribute</a></li>
<li><a href="#orgf2ce2ee">1.12. RDM struct (hard-coded)</a>
<li><a href="#org156bfd7">1.1. Template for group-related structures in text back end</a></li>
<li><a href="#orgf0a45e5">1.2. Template for general structure in text back end</a></li>
<li><a href="#org1c6d6d9">1.3. Initialize function (constant part)</a></li>
<li><a href="#org9742140">1.4. Deinitialize function (templated part)</a></li>
<li><a href="#orgf133ae6">1.5. Template for text read struct</a></li>
<li><a href="#orgc0303d2">1.6. Template for text flush struct</a></li>
<li><a href="#org27a4649">1.7. Template for text free memory</a></li>
<li><a href="#orged532e5">1.8. Template for has/read/write the num attribute</a></li>
<li><a href="#org6af60ce">1.9. Template for has/read/write the dataset of numerical data</a></li>
<li><a href="#orgb202fcf">1.10. Template for has/read/write the dataset of strings</a></li>
<li><a href="#orgd35aaf4">1.11. Template for has/read/write the string attribute</a></li>
<li><a href="#orge676bca">1.12. RDM struct (hard-coded)</a>
<ul>
<li><a href="#org1dfae6a">1.12.1. Read the complete struct</a></li>
<li><a href="#org31063cf">1.12.2. Flush the complete struct</a></li>
<li><a href="#org0f07460">1.12.3. Free memory</a></li>
<li><a href="#orgb119f46">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
<li><a href="#org6970825">1.12.5. Read/Write the two<sub>e</sub> attribute</a></li>
<li><a href="#orgd2708f4">1.12.1. Read the complete struct</a></li>
<li><a href="#org59113f3">1.12.2. Flush the complete struct</a></li>
<li><a href="#org82c03c8">1.12.3. Free memory</a></li>
<li><a href="#orgf7cdc37">1.12.4. Read/Write the one<sub>e</sub> attribute</a></li>
<li><a href="#org62a430a">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-org2feb97a" class="outline-2">
<h2 id="org2feb97a"><span class="section-number-2">1</span> TEXT back end</h2>
<div id="outline-container-org7e9e3d5" class="outline-2">
<h2 id="org7e9e3d5"><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-org624505b" class="outline-3">
<h3 id="org624505b"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
<div id="outline-container-org156bfd7" class="outline-3">
<h3 id="org156bfd7"><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-org13394c4" class="outline-3">
<h3 id="org13394c4"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
<div id="outline-container-orgf0a45e5" class="outline-3">
<h3 id="orgf0a45e5"><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-org65107da" class="outline-3">
<h3 id="org65107da"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
<div id="outline-container-org1c6d6d9" class="outline-3">
<h3 id="org1c6d6d9"><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-orgb332f70" class="outline-3">
<h3 id="orgb332f70"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
<div id="outline-container-org9742140" class="outline-3">
<h3 id="org9742140"><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-org6310ace" class="outline-3">
<h3 id="org6310ace"><span class="section-number-3">1.5</span> Template for text read struct</h3>
<div id="outline-container-orgf133ae6" class="outline-3">
<h3 id="orgf133ae6"><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*
@ -743,8 +743,6 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
}
// <span style="color: #b22222;">END REPEAT GROUP_DSET_NUM</span>
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">tmp_len</span>;
// <span style="color: #b22222;">START REPEAT GROUP_DSET_STR</span>
/* <span style="color: #b22222;">Allocate arrays </span>*/
$group$-&gt;$group_dset$ = CALLOC(size_$group_dset$, $group_dset_dtype$);
@ -772,7 +770,7 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
<span style="color: #b22222;"> </span>*/
<span style="color: #228b22;">char</span>* <span style="color: #a0522d;">tmp_$group_dset$</span>;
<span style="color: #a020f0;">if</span>(size_$group_dset$ != 0) tmp_$group_dset$ = CALLOC(size_$group_dset$*32, <span style="color: #228b22;">char</span>);
tmp_len = 0;
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;size_$group_dset$ ; ++i) {
$group$-&gt;$group_dset$[i] = tmp_$group_dset$;
/* <span style="color: #b22222;">conventional fcanf with "%s" only return the string before the first space character </span>
@ -788,8 +786,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
}
tmp_len = strlen($group$-&gt;$group_dset$[i]);
tmp_$group_dset$ += tmp_len + 1;
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">tmp_$group_dset$_len</span> = strlen($group$-&gt;$group_dset$[i]);
tmp_$group_dset$ += tmp_$group_dset$_len + 1;
}
// <span style="color: #b22222;">END REPEAT GROUP_DSET_STR</span>
@ -807,8 +805,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org8adcbb6" class="outline-3">
<h3 id="org8adcbb6"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
<div id="outline-container-orgc0303d2" class="outline-3">
<h3 id="orgc0303d2"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
<div class="outline-text-3" id="text-1-6">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -872,8 +870,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-orgba9ef41" class="outline-3">
<h3 id="orgba9ef41"><span class="section-number-3">1.7</span> Template for text free memory</h3>
<div id="outline-container-org27a4649" class="outline-3">
<h3 id="org27a4649"><span class="section-number-3">1.7</span> Template for text free memory</h3>
<div class="outline-text-3" id="text-1-7">
<p>
Memory is allocated when reading. The following function frees memory.
@ -918,8 +916,8 @@ Memory is allocated when reading. The following function frees memory.
</div>
</div>
<div id="outline-container-org973a8d2" class="outline-3">
<h3 id="org973a8d2"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
<div id="outline-container-orged532e5" class="outline-3">
<h3 id="orged532e5"><span class="section-number-3">1.8</span> Template for has/read/write the num attribute</h3>
<div class="outline-text-3" id="text-1-8">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -981,8 +979,8 @@ Memory is allocated when reading. The following function frees memory.
</div>
</div>
<div id="outline-container-orgca4da6e" class="outline-3">
<h3 id="orgca4da6e"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
<div id="outline-container-org6af60ce" class="outline-3">
<h3 id="org6af60ce"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
<div class="outline-text-3" id="text-1-9">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1078,8 +1076,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orga2eaf62" class="outline-3">
<h3 id="orga2eaf62"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
<div id="outline-container-orgb202fcf" class="outline-3">
<h3 id="orgb202fcf"><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.
@ -1144,9 +1142,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
<span style="color: #228b22;">char</span>* <span style="color: #a0522d;">tmp_str</span> = CALLOC(dims[0]*32 + 1, <span style="color: #228b22;">char</span>);
<span style="color: #a020f0;">if</span> (tmp_str == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_ALLOCATION_FAILED;
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">tmp_len</span> = 0;
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;dims[0] ; ++i) {
tmp_len = strlen(dset[i]);
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">tmp_len</span> = strlen(dset[i]);
$group$-&gt;$group_dset$[i] = tmp_str;
strncpy(tmp_str, dset[i], tmp_len);
tmp_str += tmp_len + 1;
@ -1181,8 +1178,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org1d571e2" class="outline-3">
<h3 id="org1d571e2"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
<div id="outline-container-orgd35aaf4" class="outline-3">
<h3 id="orgd35aaf4"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
<div class="outline-text-3" id="text-1-11">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1256,12 +1253,12 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgf2ce2ee" class="outline-3">
<h3 id="orgf2ce2ee"><span class="section-number-3">1.12</span> RDM struct (hard-coded)</h3>
<div id="outline-container-orge676bca" class="outline-3">
<h3 id="orge676bca"><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-org1dfae6a" class="outline-4">
<h4 id="org1dfae6a"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
<div id="outline-container-orgd2708f4" class="outline-4">
<h4 id="orgd2708f4"><span class="section-number-4">1.12.1</span> Read the complete struct</h4>
<div class="outline-text-4" id="text-1-12-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">rdm_t</span>* <span style="color: #0000ff;">trexio_text_read_rdm</span>(<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>);
@ -1356,8 +1353,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
<div id="outline-container-org31063cf" class="outline-4">
<h4 id="org31063cf"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
<div id="outline-container-org59113f3" class="outline-4">
<h4 id="org59113f3"><span class="section-number-4">1.12.2</span> Flush the complete struct</h4>
<div class="outline-text-4" id="text-1-12-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_flush_rdm</span>(<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>);
@ -1399,8 +1396,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
<div id="outline-container-org0f07460" class="outline-4">
<h4 id="org0f07460"><span class="section-number-4">1.12.3</span> Free memory</h4>
<div id="outline-container-org82c03c8" class="outline-4">
<h4 id="org82c03c8"><span class="section-number-4">1.12.3</span> Free memory</h4>
<div class="outline-text-4" id="text-1-12-3">
<p>
Memory is allocated when reading. The followig function frees memory.
@ -1436,8 +1433,8 @@ Memory is allocated when reading. The followig function frees memory.
</div>
</div>
<div id="outline-container-orgb119f46" class="outline-4">
<h4 id="orgb119f46"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
<div id="outline-container-orgf7cdc37" class="outline-4">
<h4 id="orgf7cdc37"><span class="section-number-4">1.12.4</span> Read/Write the one<sub>e</sub> attribute</h4>
<div class="outline-text-4" id="text-1-12-4">
<p>
The <code>one_e</code> array is assumed allocated with the appropriate size.
@ -1503,8 +1500,8 @@ The <code>one_e</code> array is assumed allocated with the appropriate size.
</div>
</div>
<div id="outline-container-org6970825" class="outline-4">
<h4 id="org6970825"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
<div id="outline-container-org62a430a" class="outline-4">
<h4 id="org62a430a"><span class="section-number-4">1.12.5</span> Read/Write the two<sub>e</sub> attribute</h4>
<div class="outline-text-4" id="text-1-12-5">
<p>
<code>two_e</code> is a sparse data structure, which can be too large to fit
@ -1612,7 +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: 2021-09-13 Mon 16:10</p>
<p class="date">Created: 2021-09-14 Tue 09:40</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

118
trex.html
View File

@ -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>
<!-- 2021-09-13 Mon 16:10 -->
<!-- 2021-09-14 Tue 09:40 -->
<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="#orgf7ae80c">1. Metadata (metadata group)</a></li>
<li><a href="#org7420507">2. Electron (electron group)</a></li>
<li><a href="#org9853b17">3. Nucleus (nucleus group)</a></li>
<li><a href="#org4419e2a">4. <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</a></li>
<li><a href="#org6041641">5. Basis set (basis group)</a></li>
<li><a href="#orgf6efef7">6. Atomic orbitals (ao group)</a>
<li><a href="#org2f16569">1. Metadata (metadata group)</a></li>
<li><a href="#orgb452162">2. Electron (electron group)</a></li>
<li><a href="#orgabad19e">3. Nucleus (nucleus group)</a></li>
<li><a href="#orgd5df5c8">4. <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</a></li>
<li><a href="#org0a84d8f">5. Basis set (basis group)</a></li>
<li><a href="#orgbada45c">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="#org8d6a9a4">7. Molecular orbitals (mo group)</a>
<li><a href="#org4470e02">7. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#orgb8eb476">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org81c7265">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
<li><a href="#org2ea4e2a">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#orge4610d3">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#org576b240">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
<li><a href="#orge426a33">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
<li><a href="#org941cb95">10. Appendix</a>
<li><a href="#orge97dd8f">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
<li><a href="#org0ca22c3">9. <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</a></li>
<li><a href="#org7bef632">10. Appendix</a>
<ul>
<li><a href="#orgec453ae">10.1. Python script from table to json</a></li>
<li><a href="#org94e3ba8">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-orgf7ae80c" class="outline-2">
<h2 id="orgf7ae80c"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-org2f16569" class="outline-2">
<h2 id="org2f16569"><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="org382141a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org42e41bd" 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-org7420507" class="outline-2">
<h2 id="org7420507"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div id="outline-container-orgb452162" class="outline-2">
<h2 id="orgb452162"><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 &uarr; and &darr; electrons is fixed.
</p>
<table id="orgc588e8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org176bbb7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -511,15 +511,15 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-org9853b17" class="outline-2">
<h2 id="org9853b17"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
<div id="outline-container-orgabad19e" class="outline-2">
<h2 id="orgabad19e"><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="orgb90eb91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge9b6ebd" 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-org4419e2a" class="outline-2">
<h2 id="org4419e2a"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</h2>
<div id="outline-container-orgd5df5c8" class="outline-2">
<h2 id="orgd5df5c8"><span class="section-number-2">4</span> <span class="todo TODO">TODO</span> Effective core potentials (ecp group)</h2>
<div class="outline-text-2" id="text-4">
<p>
An effective core potential (ECP) \(V_A^{\text{pp}}\) replacing the
@ -625,7 +625,7 @@ letters are parameters.
<li>\(\hat{V}_\text{ecp,nl} = \sum_A \hat{V}_A^{\text{nl}}\) : non-local component</li>
</ul>
<table id="org8466b0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org97db082" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -734,8 +734,8 @@ letters are parameters.
</div>
</div>
<div id="outline-container-org6041641" class="outline-2">
<h2 id="org6041641"><span class="section-number-2">5</span> Basis set (basis group)</h2>
<div id="outline-container-org0a84d8f" class="outline-2">
<h2 id="org0a84d8f"><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
@ -788,7 +788,7 @@ 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="org88a7750" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgad3e33d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -957,8 +957,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-orgf6efef7" class="outline-2">
<h2 id="orgf6efef7"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
<div id="outline-container-orgbada45c" class="outline-2">
<h2 id="orgbada45c"><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
@ -1006,13 +1006,13 @@ shell, as in the GAMESS convention where
<p>
In such a case, one should set the normalization of the shell (in
the <a href="#org6041641">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
the <a href="#org0a84d8f">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="org69a9a19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0691110" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1064,8 +1064,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
</table>
</div>
<div id="outline-container-orgae985e2" class="outline-3">
<h3 id="ao_one_e"><a id="orgae985e2"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
<div id="outline-container-org3b67e63" class="outline-3">
<h3 id="ao_one_e"><a id="org3b67e63"></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}}
@ -1083,7 +1083,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="orgfe27e82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org61fa8d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1150,8 +1150,8 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-orge86e5cc" class="outline-3">
<h3 id="ao_two_e"><a id="orge86e5cc"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
<div id="outline-container-org5e1fe06" class="outline-3">
<h3 id="ao_two_e"><a id="org5e1fe06"></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
@ -1172,7 +1172,7 @@ notation.
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
</ul>
<table id="orgb867bc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org5ba3c58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1212,10 +1212,10 @@ notation.
</div>
</div>
<div id="outline-container-org8d6a9a4" class="outline-2">
<h2 id="org8d6a9a4"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div id="outline-container-org4470e02" class="outline-2">
<h2 id="org4470e02"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div class="outline-text-2" id="text-7">
<table id="org9145b33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org282dc66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1281,8 +1281,8 @@ notation.
</table>
</div>
<div id="outline-container-orgb8eb476" class="outline-3">
<h3 id="orgb8eb476"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
<div id="outline-container-org2ea4e2a" class="outline-3">
<h3 id="org2ea4e2a"><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
@ -1290,7 +1290,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org77ab820" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org7c679fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1357,8 +1357,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org81c7265" class="outline-3">
<h3 id="org81c7265"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
<div id="outline-container-orge4610d3" class="outline-3">
<h3 id="orge4610d3"><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
@ -1366,7 +1366,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="orgecc5150" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgdafffad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1406,13 +1406,13 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org576b240" class="outline-2">
<h2 id="org576b240"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
<div id="outline-container-orge97dd8f" class="outline-2">
<h2 id="orge97dd8f"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
</div>
<div id="outline-container-orge426a33" class="outline-2">
<h2 id="orge426a33"><span class="section-number-2">9</span> <span class="todo TODO">TODO</span> Reduced density matrices (rdm group)</h2>
<div id="outline-container-org0ca22c3" class="outline-2">
<h2 id="org0ca22c3"><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="org8e657cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org566b79d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1465,15 +1465,15 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org941cb95" class="outline-2">
<h2 id="org941cb95"><span class="section-number-2">10</span> Appendix</h2>
<div id="outline-container-org7bef632" class="outline-2">
<h2 id="org7bef632"><span class="section-number-2">10</span> Appendix</h2>
<div class="outline-text-2" id="text-10">
</div>
<div id="outline-container-orgec453ae" class="outline-3">
<h3 id="orgec453ae"><span class="section-number-3">10.1</span> Python script from table to json</h3>
<div id="outline-container-org94e3ba8" class="outline-3">
<h3 id="org94e3ba8"><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="orgaf30752"><span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"""#+begin_src python :tangle trex.json"""</span>)
<pre class="src src-python" id="orgfec9f9a"><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
@ -1526,7 +1526,7 @@ the basis of molecular orbitals.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2021-09-13 Mon 16:10</p>
<p class="date">Created: 2021-09-14 Tue 09:40</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>