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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<!-- 2021-12-23 Thu 17:22 -->
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<!-- 2021-12-23 Thu 17:50 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name=google-site-verification content=jdDnuP2rYGJVy8AHSd-8LkmOmvK_dyz5buZ98wilYII />
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<meta name=google-site-verification content=jdDnuP2rYGJVy8AHSd-8LkmOmvK_dyz5buZ98wilYII />
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@ -347,7 +347,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX-CoE</p>
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<p class="author">Author: TREX-CoE</p>
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<p class="date">Created: 2021-12-23 Thu 17:22</p>
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<p class="date">Created: 2021-12-23 Thu 17:50</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</div>
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</body>
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</body>
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-12-23 Thu 17:22 -->
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<!-- 2021-12-23 Thu 17:50 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Examples</title>
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<title>Examples</title>
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@ -333,24 +333,24 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org798a684">1. Accessing sparse quantities</a>
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<li><a href="#org61b0d66">1. Accessing sparse quantities</a>
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<ul>
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<ul>
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<li><a href="#org961885c">1.1. Fortran</a>
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<li><a href="#org6535a64">1.1. Fortran</a>
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<ul>
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<ul>
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<li><a href="#orgb24f836">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#orgbec7c9d">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#org6486017">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
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<li><a href="#orgd7d46b2">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
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<li><a href="#orgb9dde8e">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#orge565a2b">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org72d2425">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org1615269">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org1df619b">1.1.5. Allocate memory</a></li>
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<li><a href="#org042d348">1.1.5. Allocate memory</a></li>
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<li><a href="#orgb80e7df">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#orgbaf4ef7">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#org5f84e8c">1.1.7. Read two-electron quantities</a>
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<li><a href="#orgec36213">1.1.7. Read two-electron quantities</a>
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<ul>
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<ul>
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<li><a href="#org16fc4d8">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org9b14893">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org9baa607">1.1.7.2. Reduced density matrix</a></li>
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<li><a href="#orge63ad06">1.1.7.2. Reduced density matrix</a></li>
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</ul>
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</ul>
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</li>
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</li>
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<li><a href="#orgd752ae6">1.1.8. Compute the energy</a></li>
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<li><a href="#org239a019">1.1.8. Compute the energy</a></li>
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<li><a href="#orgd7175b7">1.1.9. Terminate</a></li>
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<li><a href="#orgfa5f1b1">1.1.9. Terminate</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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@ -360,12 +360,12 @@ for the JavaScript code in this tag.
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</div>
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</div>
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<div id="outline-container-org798a684" class="outline-2">
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<div id="outline-container-org61b0d66" class="outline-2">
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<h2 id="org798a684"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
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<h2 id="org61b0d66"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
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<div class="outline-text-2" id="text-1">
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<div class="outline-text-2" id="text-1">
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</div>
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</div>
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<div id="outline-container-org961885c" class="outline-3">
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<div id="outline-container-org6535a64" class="outline-3">
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<h3 id="org961885c"><span class="section-number-3">1.1</span> Fortran</h3>
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<h3 id="org6535a64"><span class="section-number-3">1.1</span> Fortran</h3>
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<div class="outline-text-3" id="text-1-1">
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<div class="outline-text-3" id="text-1-1">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">print_energy</span>
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<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">print_energy</span>
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@ -413,8 +413,8 @@ One needs to read from the TREXIO file:
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgb24f836" class="outline-4">
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<div id="outline-container-orgbec7c9d" class="outline-4">
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<h4 id="orgb24f836"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
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<h4 id="orgbec7c9d"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
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<div class="outline-text-4" id="text-1-1-1">
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<div class="outline-text-4" id="text-1-1-1">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> i, j, k, l, m</span>
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<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> i, j, k, l, m</span>
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@ -429,8 +429,8 @@ One needs to read from the TREXIO file:
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org6486017" class="outline-4">
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<div id="outline-container-orgd7d46b2" class="outline-4">
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<h4 id="org6486017"><span class="section-number-4">1.1.2</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
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<h4 id="orgd7d46b2"><span class="section-number-4">1.1.2</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
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<div class="outline-text-4" id="text-1-1-2">
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<div class="outline-text-4" id="text-1-1-2">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #a020f0;">call</span> <span style="color: #0000ff;">getarg</span>(1, filename)
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<pre class="src src-f90"><span style="color: #a020f0;">call</span> <span style="color: #0000ff;">getarg</span>(1, filename)
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@ -446,8 +446,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
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</div>
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</div>
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<div id="outline-container-orgb9dde8e" class="outline-4">
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<div id="outline-container-orge565a2b" class="outline-4">
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<h4 id="orgb9dde8e"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
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<h4 id="orge565a2b"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
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<div class="outline-text-4" id="text-1-1-3">
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<div class="outline-text-4" id="text-1-1-3">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90">rc = trexio_read_nucleus_repulsion(f, E_nn)
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<pre class="src src-f90">rc = trexio_read_nucleus_repulsion(f, E_nn)
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@ -461,8 +461,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
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</div>
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</div>
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<div id="outline-container-org72d2425" class="outline-4">
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<div id="outline-container-org1615269" class="outline-4">
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<h4 id="org72d2425"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
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<h4 id="org1615269"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
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<div class="outline-text-4" id="text-1-1-4">
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<div class="outline-text-4" id="text-1-1-4">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90">rc = trexio_read_mo_num(f, n)
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<pre class="src src-f90">rc = trexio_read_mo_num(f, n)
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@ -476,8 +476,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org1df619b" class="outline-4">
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<div id="outline-container-org042d348" class="outline-4">
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<h4 id="org1df619b"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
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<h4 id="org042d348"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
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<div class="outline-text-4" id="text-1-1-5">
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<div class="outline-text-4" id="text-1-1-5">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #a020f0;">allocate</span>( D(n,n), h0(n,n) )
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<pre class="src src-f90"><span style="color: #a020f0;">allocate</span>( D(n,n), h0(n,n) )
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@ -489,8 +489,8 @@ W(:,:,:,:) = 0.d0
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</div>
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<div id="outline-container-orgb80e7df" class="outline-4">
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<div id="outline-container-orgbaf4ef7" class="outline-4">
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<h4 id="orgb80e7df"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
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<h4 id="orgbaf4ef7"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
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<div class="outline-text-4" id="text-1-1-6">
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<div class="outline-text-4" id="text-1-1-6">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90">rc = trexio_has_mo_1e_int_core_hamiltonian(f)
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<pre class="src src-f90">rc = trexio_has_mo_1e_int_core_hamiltonian(f)
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@ -522,8 +522,8 @@ rc = trexio_read_rdm_1e(f, D)
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</div>
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</div>
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<div id="outline-container-org5f84e8c" class="outline-4">
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<div id="outline-container-orgec36213" class="outline-4">
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<h4 id="org5f84e8c"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
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<h4 id="orgec36213"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
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<div class="outline-text-4" id="text-1-1-7">
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<div class="outline-text-4" id="text-1-1-7">
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<p>
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<p>
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Reading is done with OpenMP. Each thread reads its own buffer, and
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Reading is done with OpenMP. Each thread reads its own buffer, and
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@ -539,8 +539,8 @@ to be protected in the critical section when modified.
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</p>
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</p>
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</div>
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<div id="outline-container-org16fc4d8" class="outline-5">
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<div id="outline-container-org9b14893" class="outline-5">
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<h5 id="org16fc4d8"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
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<h5 id="org9b14893"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
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<div class="outline-text-5" id="text-1-1-7-1">
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<div class="outline-text-5" id="text-1-1-7-1">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90">rc = trexio_has_mo_2e_int_eri(f)
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<pre class="src src-f90">rc = trexio_has_mo_2e_int_eri(f)
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@ -589,8 +589,8 @@ icount = BUFSIZE
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</div>
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</div>
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<div id="outline-container-org9baa607" class="outline-5">
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<div id="outline-container-orge63ad06" class="outline-5">
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<h5 id="org9baa607"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
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<h5 id="orge63ad06"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
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<div class="outline-text-5" id="text-1-1-7-2">
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<div class="outline-text-5" id="text-1-1-7-2">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
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<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
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@ -634,8 +634,8 @@ icount = bufsize
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</div>
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</div>
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<div id="outline-container-org239a019" class="outline-4">
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<h4 id="orgd752ae6"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
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<h4 id="org239a019"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
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<div class="outline-text-4" id="text-1-1-8">
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<div class="outline-text-4" id="text-1-1-8">
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<p>
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<p>
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As \((n,m)\) 2D arrays are stored in memory as \((\n times m)\) 1D
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As \((n,m)\) 2D arrays are stored in memory as \((\n times m)\) 1D
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@ -669,8 +669,8 @@ E = E + E_nn
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</div>
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</div>
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<div id="outline-container-orgfa5f1b1" class="outline-4">
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<h4 id="orgd7175b7"><span class="section-number-4">1.1.9</span> Terminate</h4>
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<h4 id="orgfa5f1b1"><span class="section-number-4">1.1.9</span> Terminate</h4>
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<div class="outline-text-4" id="text-1-1-9">
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<div class="outline-text-4" id="text-1-1-9">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-f90"> <span style="color: #a020f0;">deallocate</span>( D, h0, G, W )
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<pre class="src src-f90"> <span style="color: #a020f0;">deallocate</span>( D, h0, G, W )
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@ -685,7 +685,7 @@ E = E + E_nn
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX-CoE</p>
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<p class="author">Author: TREX-CoE</p>
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<p class="date">Created: 2021-12-23 Thu 17:22</p>
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<p class="date">Created: 2021-12-23 Thu 17:50</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</div>
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</body>
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-12-23 Thu 17:22 -->
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<!-- 2021-12-23 Thu 17:50 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<meta name=google-site-verification content=jdDnuP2rYGJVy8AHSd-8LkmOmvK_dyz5buZ98wilYII />
|
<meta name=google-site-verification content=jdDnuP2rYGJVy8AHSd-8LkmOmvK_dyz5buZ98wilYII />
|
||||||
@ -347,7 +347,7 @@ and bug reports should be submitted at
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-12-23 Thu 17:22</p>
|
<p class="date">Created: 2021-12-23 Thu 17:50</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-12-23 Thu 17:22 -->
|
<!-- 2021-12-23 Thu 17:49 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Front end API</title>
|
<title>Front end API</title>
|
||||||
@ -333,139 +333,136 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1d3bf8d">1. Coding conventions</a>
|
<li><a href="#org52f1563">1. Coding conventions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga3bd889">1.1. Memory allocation</a></li>
|
<li><a href="#org88e5608">1.1. Memory allocation</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9fd529c">2. Front end</a>
|
<li><a href="#orgf804492">2. Front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5f34fda">2.1. Error handling</a>
|
<li><a href="#org7879d71">2.1. Error handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge95277b">2.1.1. Decoding errors</a>
|
<li><a href="#org8f4f4fb">2.1.1. Decoding errors</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga66829a">2.1.1.1. C source code</a></li>
|
<li><a href="#org9cd2fb7">2.1.1.1. C source code</a></li>
|
||||||
<li><a href="#org5c4de6a">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org78321f6">2.1.1.2. Fortran interface</a></li>
|
||||||
<li><a href="#orgb63d12b">2.1.1.3. Python interface</a></li>
|
<li><a href="#org3c1f749">2.1.1.3. Python interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbbb47c9">2.2. Back ends</a>
|
<li><a href="#orga761ecd">2.2. Back ends</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd0a5290">2.2.1. C</a></li>
|
<li><a href="#orgecd61d9">2.2.1. C</a></li>
|
||||||
<li><a href="#org5644c6b">2.2.2. Fortran</a></li>
|
<li><a href="#org8d6b655">2.2.2. Fortran</a></li>
|
||||||
<li><a href="#org561c02c">2.2.3. Python</a></li>
|
<li><a href="#orgad8827d">2.2.3. Python</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org81eaa3d">2.3. Read/write behavior</a></li>
|
<li><a href="#org855f242">2.3. Read/write behavior</a></li>
|
||||||
<li><a href="#org87a70e6">2.4. TREXIO file type</a>
|
<li><a href="#org8db6821">2.4. TREXIO file type</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfad6cc6">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
|
<li><a href="#org103a0f5">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd5dcb42">2.5. Polymorphism of the file handle</a></li>
|
<li><a href="#org290d183">2.5. Polymorphism of the file handle</a></li>
|
||||||
<li><a href="#orgdc48e5e">2.6. File opening</a>
|
<li><a href="#orgc922c51">2.6. File opening</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8483dad">2.6.1. C</a></li>
|
<li><a href="#org66955da">2.6.1. C</a></li>
|
||||||
<li><a href="#org4670be7">2.6.2. Fortran</a></li>
|
<li><a href="#orge7d117d">2.6.2. Fortran</a></li>
|
||||||
<li><a href="#org9421763">2.6.3. Python</a></li>
|
<li><a href="#org9db8af0">2.6.3. Python</a></li>
|
||||||
<li><a href="#org02f8a1c">2.6.4. Zero-based versus one-based arrays of indices</a></li>
|
<li><a href="#org642c653">2.6.4. Zero-based versus one-based arrays of indices</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga5f77fd">2.7. File closing</a>
|
<li><a href="#org6d5b9eb">2.7. File closing</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0ab6edc">2.7.1. C</a></li>
|
<li><a href="#orged8444f">2.7.1. C</a></li>
|
||||||
<li><a href="#org6cd2146">2.7.2. Fortran</a></li>
|
<li><a href="#org3e712ad">2.7.2. Fortran</a></li>
|
||||||
<li><a href="#org9073337">2.7.3. Python</a></li>
|
<li><a href="#orgfe592c3">2.7.3. Python</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga419c6a">3. Templates for front end</a>
|
<li><a href="#orgb48e423">3. Templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org95aa3f5">3.1. Description</a></li>
|
<li><a href="#org7206337">3.1. Description</a></li>
|
||||||
<li><a href="#org938646c">3.2. Templates for front end has/read/write a single numerical attribute</a>
|
<li><a href="#orgb6a6e90">3.2. Templates for front end has/read/write a single numerical attribute</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4c26200">3.2.1. Introduction</a></li>
|
<li><a href="#org8bdc87a">3.2.1. Introduction</a></li>
|
||||||
<li><a href="#org453871e">3.2.2. C templates for front end</a>
|
<li><a href="#orgf4e1ae4">3.2.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9276f11">3.2.2.1. Function declarations</a></li>
|
<li><a href="#orgaaca73f">3.2.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org6face11">3.2.2.2. Source code for double precision functions</a></li>
|
<li><a href="#org935e380">3.2.2.2. Source code for double precision functions</a></li>
|
||||||
<li><a href="#org8561960">3.2.2.3. Source code for single precision functions</a></li>
|
<li><a href="#org5b78127">3.2.2.3. Source code for single precision functions</a></li>
|
||||||
<li><a href="#org1193d2e">3.2.2.4. Source code for default functions</a></li>
|
<li><a href="#org041d7ee">3.2.2.4. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6c983d7">3.2.3. Fortran templates for front end</a></li>
|
<li><a href="#orgd5b5e62">3.2.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org11a9d43">3.2.4. Python templates for front end</a></li>
|
<li><a href="#org4ee7aa3">3.2.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3e22f1c">3.3. Templates for front end has/read/write a dataset of numerical data</a>
|
<li><a href="#org421cfe0">3.3. Templates for front end has/read/write a dataset of numerical data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org91c40e2">3.3.1. Introduction</a></li>
|
<li><a href="#org2069572">3.3.1. Introduction</a></li>
|
||||||
<li><a href="#orgb779071">3.3.2. C templates for front end</a>
|
<li><a href="#orgcf94467">3.3.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org413dafb">3.3.2.1. Function declarations</a></li>
|
<li><a href="#orgfcbdbb1">3.3.2.1. Function declarations</a></li>
|
||||||
<li><a href="#orgac4ea76">3.3.2.2. Source code for double precision functions</a></li>
|
<li><a href="#org03641f6">3.3.2.2. Source code for double precision functions</a></li>
|
||||||
<li><a href="#org3ec539b">3.3.2.3. Source code for single precision functions</a></li>
|
<li><a href="#org68018fc">3.3.2.3. Source code for single precision functions</a></li>
|
||||||
<li><a href="#orge05c5c0">3.3.2.4. Source code for memory-safe functions</a></li>
|
<li><a href="#orgdc0b263">3.3.2.4. Source code for memory-safe functions</a></li>
|
||||||
<li><a href="#orgb08f42a">3.3.2.5. Source code for default functions</a></li>
|
<li><a href="#org35eaf3a">3.3.2.5. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org27de59f">3.3.3. Fortran templates for front end</a></li>
|
<li><a href="#orgc94821a">3.3.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org5780265">3.3.4. Python templates for front end</a></li>
|
<li><a href="#orgdddcbe4">3.3.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org47d5dfb">3.4. Templates for front end has/read/write a dataset of sparse data</a>
|
<li><a href="#orgb48551f">3.4. Templates for front end has/read/write a dataset of sparse data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga131aef">3.4.1. Introduction</a></li>
|
<li><a href="#org13ed2ba">3.4.1. Introduction</a></li>
|
||||||
<li><a href="#org2d79c3a">3.4.2. C templates for front end</a>
|
<li><a href="#org2c4441c">3.4.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb3f13d9">3.4.2.1. Function declarations</a></li>
|
<li><a href="#orgb1fc077">3.4.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org745f1ff">3.4.2.2. Source code for default functions</a></li>
|
<li><a href="#org34ceeef">3.4.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7b9f10a">3.4.3. Fortran templates for front end</a></li>
|
<li><a href="#org1d38714">3.4.3. Fortran templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org467e884">3.5. Templates for front end has/read/write a dataset of strings</a>
|
<li><a href="#orgcdefd74">3.5. Templates for front end has/read/write a dataset of strings</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3e21611">3.5.1. Introduction</a></li>
|
<li><a href="#orgd3aa46c">3.5.1. Introduction</a></li>
|
||||||
<li><a href="#org1d16e4e">3.5.2. C templates for front end</a>
|
<li><a href="#org06e4bd5">3.5.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgccc72ca">3.5.2.1. Function declarations</a></li>
|
<li><a href="#org1cdab97">3.5.2.1. Function declarations</a></li>
|
||||||
<li><a href="#orge9892ed">3.5.2.2. Source code for default functions</a></li>
|
<li><a href="#org02e0f1e">3.5.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb15053e">3.5.3. Fortran templates for front end</a></li>
|
<li><a href="#orge4a5d52">3.5.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#orge25d8bb">3.5.4. Python templates for front end</a></li>
|
<li><a href="#org0086d62">3.5.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0b008bb">3.6. Templates for front end has/read/write a single string attribute</a>
|
<li><a href="#org31946d3">3.6. Templates for front end has/read/write a single string attribute</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1a0ff6f">3.6.1. Introduction</a></li>
|
<li><a href="#orgeece492">3.6.1. Introduction</a></li>
|
||||||
<li><a href="#org735d44c">3.6.2. C templates for front end</a>
|
<li><a href="#org7d7c9f3">3.6.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org66a881d">3.6.2.1. Function declarations</a></li>
|
<li><a href="#orgf95daf1">3.6.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org2a62b63">3.6.2.2. Source code for default functions</a></li>
|
<li><a href="#org561884d">3.6.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc462317">3.6.3. Fortran templates for front end</a></li>
|
<li><a href="#orgccb23c4">3.6.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org52a8593">3.6.4. Python templates for front end</a></li>
|
<li><a href="#orgaed2343">3.6.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org99a73ac">4. Fortran helper/wrapper functions</a></li>
|
<li><a href="#org8c4fdb5">4. Fortran helper/wrapper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<p>
|
|
||||||
B
|
|
||||||
</p>
|
|
||||||
|
|
||||||
<div id="outline-container-org1d3bf8d" class="outline-2">
|
<div id="outline-container-org52f1563" class="outline-2">
|
||||||
<h2 id="org1d3bf8d"><span class="section-number-2">1</span> Coding conventions</h2>
|
<h2 id="org52f1563"><span class="section-number-2">1</span> Coding conventions</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>integer types will be defined using types given in <code>stdint.h</code></li>
|
<li>integer types will be defined using types given in <code>stdint.h</code></li>
|
||||||
@ -480,8 +477,8 @@ B
|
|||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga3bd889" class="outline-3">
|
<div id="outline-container-org88e5608" class="outline-3">
|
||||||
<h3 id="orga3bd889"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
<h3 id="org88e5608"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
Memory allocation of structures can be facilitated by using the
|
Memory allocation of structures can be facilitated by using the
|
||||||
@ -516,8 +513,8 @@ The maximum string size for the filenames is 4096 characters.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9fd529c" class="outline-2">
|
<div id="outline-container-orgf804492" class="outline-2">
|
||||||
<h2 id="org9fd529c"><span class="section-number-2">2</span> Front end</h2>
|
<h2 id="orgf804492"><span class="section-number-2">2</span> Front end</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
All calls to TREXIO are thread-safe.
|
All calls to TREXIO are thread-safe.
|
||||||
@ -525,10 +522,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5f34fda" class="outline-3">
|
<div id="outline-container-org7879d71" class="outline-3">
|
||||||
<h3 id="org5f34fda"><span class="section-number-3">2.1</span> Error handling</h3>
|
<h3 id="org7879d71"><span class="section-number-3">2.1</span> Error handling</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<table id="orga0d6085" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org650cf71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -769,8 +766,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge95277b" class="outline-4">
|
<div id="outline-container-org8f4f4fb" class="outline-4">
|
||||||
<h4 id="orge95277b"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
<h4 id="org8f4f4fb"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>trexio_string_of_error</code> converts an exit code into a string. The
|
The <code>trexio_string_of_error</code> converts an exit code into a string. The
|
||||||
@ -796,8 +793,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga66829a" class="outline-5">
|
<div id="outline-container-org9cd2fb7" class="outline-5">
|
||||||
<h5 id="orga66829a"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
<h5 id="org9cd2fb7"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>*
|
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>*
|
||||||
@ -908,8 +905,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5c4de6a" class="outline-5">
|
<div id="outline-container-org78321f6" class="outline-5">
|
||||||
<h5 id="org5c4de6a"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org78321f6"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-2">
|
<div class="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -925,8 +922,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb63d12b" class="outline-5">
|
<div id="outline-container-org3c1f749" class="outline-5">
|
||||||
<h5 id="orgb63d12b"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
<h5 id="org3c1f749"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-3">
|
<div class="outline-text-5" id="text-2-1-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">Error</span>(<span style="color: #228b22;">Exception</span>):
|
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">Error</span>(<span style="color: #228b22;">Exception</span>):
|
||||||
@ -965,8 +962,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbbb47c9" class="outline-3">
|
<div id="outline-container-orga761ecd" class="outline-3">
|
||||||
<h3 id="orgbbb47c9"><span class="section-number-3">2.2</span> Back ends</h3>
|
<h3 id="orga761ecd"><span class="section-number-3">2.2</span> Back ends</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
TREXIO has several back ends:
|
TREXIO has several back ends:
|
||||||
@ -990,8 +987,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd0a5290" class="outline-4">
|
<div id="outline-container-orgecd61d9" class="outline-4">
|
||||||
<h4 id="orgd0a5290"><span class="section-number-4">2.2.1</span> C</h4>
|
<h4 id="orgecd61d9"><span class="section-number-4">2.2.1</span> C</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">back_end_t</span>;
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">back_end_t</span>;
|
||||||
@ -1034,8 +1031,8 @@ This is useful due to the fact that HDF5 back end can be disabled at configure s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5644c6b" class="outline-4">
|
<div id="outline-container-org8d6b655" class="outline-4">
|
||||||
<h4 id="org5644c6b"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
<h4 id="org8d6b655"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"> <span style="color: #228b22;">integer</span>(trexio_backend), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> TREXIO_HDF5 = 0</span>
|
<pre class="src src-f90"> <span style="color: #228b22;">integer</span>(trexio_backend), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> TREXIO_HDF5 = 0</span>
|
||||||
@ -1061,8 +1058,8 @@ The function below is a Fortran interface for the aforementioned C-compatible <c
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org561c02c" class="outline-4">
|
<div id="outline-container-orgad8827d" class="outline-4">
|
||||||
<h4 id="org561c02c"><span class="section-number-4">2.2.3</span> Python</h4>
|
<h4 id="orgad8827d"><span class="section-number-4">2.2.3</span> Python</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"># <span style="color: #b22222;">define TREXIO back ends</span>
|
<pre class="src src-python"># <span style="color: #b22222;">define TREXIO back ends</span>
|
||||||
@ -1076,8 +1073,8 @@ The function below is a Fortran interface for the aforementioned C-compatible <c
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org81eaa3d" class="outline-3">
|
<div id="outline-container-org855f242" class="outline-3">
|
||||||
<h3 id="org81eaa3d"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
<h3 id="org855f242"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Every time a reading function is called, the data is read from the
|
Every time a reading function is called, the data is read from the
|
||||||
@ -1105,8 +1102,8 @@ concurrent programs, the behavior is not specified.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org87a70e6" class="outline-3">
|
<div id="outline-container-org8db6821" class="outline-3">
|
||||||
<h3 id="org87a70e6"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
<h3 id="org8db6821"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>trexio_s</code> is the the main type for TREXIO files, visible to the users
|
<code>trexio_s</code> is the the main type for TREXIO files, visible to the users
|
||||||
@ -1140,8 +1137,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfad6cc6" class="outline-4">
|
<div id="outline-container-org103a0f5" class="outline-4">
|
||||||
<h4 id="orgfad6cc6"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
<h4 id="org103a0f5"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">File</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">class</span> <span style="color: #228b22;">File</span>:
|
||||||
@ -1214,8 +1211,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd5dcb42" class="outline-3">
|
<div id="outline-container-org290d183" class="outline-3">
|
||||||
<h3 id="orgd5dcb42"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
<h3 id="org290d183"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
||||||
@ -1234,8 +1231,8 @@ corresponding types for all back ends can be safely casted to
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdc48e5e" class="outline-3">
|
<div id="outline-container-orgc922c51" class="outline-3">
|
||||||
<h3 id="orgdc48e5e"><span class="section-number-3">2.6</span> File opening</h3>
|
<h3 id="orgc922c51"><span class="section-number-3">2.6</span> File opening</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
<code>trexio_open</code> creates a new TREXIO file or opens existing one.
|
<code>trexio_open</code> creates a new TREXIO file or opens existing one.
|
||||||
@ -1274,8 +1271,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8483dad" class="outline-4">
|
<div id="outline-container-org66955da" class="outline-4">
|
||||||
<h4 id="org8483dad"><span class="section-number-4">2.6.1</span> C</h4>
|
<h4 id="org66955da"><span class="section-number-4">2.6.1</span> C</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-1">
|
<div class="outline-text-4" id="text-2-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_t</span>*
|
<pre class="src src-c"><span style="color: #228b22;">trexio_t</span>*
|
||||||
@ -1461,8 +1458,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4670be7" class="outline-4">
|
<div id="outline-container-orge7d117d" class="outline-4">
|
||||||
<h4 id="org4670be7"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
<h4 id="orge7d117d"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-2">
|
<div class="outline-text-4" id="text-2-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1480,8 +1477,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9421763" class="outline-4">
|
<div id="outline-container-org9db8af0" class="outline-4">
|
||||||
<h4 id="org9421763"><span class="section-number-4">2.6.3</span> Python</h4>
|
<h4 id="org9db8af0"><span class="section-number-4">2.6.3</span> Python</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-3">
|
<div class="outline-text-4" id="text-2-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">open</span>(file_name: <span style="color: #483d8b;">str</span>, mode: <span style="color: #483d8b;">str</span>, back_end: <span style="color: #483d8b;">int</span>):
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">open</span>(file_name: <span style="color: #483d8b;">str</span>, mode: <span style="color: #483d8b;">str</span>, back_end: <span style="color: #483d8b;">int</span>):
|
||||||
@ -1529,8 +1526,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org02f8a1c" class="outline-4">
|
<div id="outline-container-org642c653" class="outline-4">
|
||||||
<h4 id="org02f8a1c"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
<h4 id="org642c653"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-4">
|
<div class="outline-text-4" id="text-2-6-4">
|
||||||
<p>
|
<p>
|
||||||
Because arrays are zero-based in Fortran, we need to set a flag to
|
Because arrays are zero-based in Fortran, we need to set a flag to
|
||||||
@ -1563,8 +1560,8 @@ know if we need to shift by 1 arrays of indices.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga5f77fd" class="outline-3">
|
<div id="outline-container-org6d5b9eb" class="outline-3">
|
||||||
<h3 id="orga5f77fd"><span class="section-number-3">2.7</span> File closing</h3>
|
<h3 id="org6d5b9eb"><span class="section-number-3">2.7</span> File closing</h3>
|
||||||
<div class="outline-text-3" id="text-2-7">
|
<div class="outline-text-3" id="text-2-7">
|
||||||
<p>
|
<p>
|
||||||
<code>trexio_close</code> closes an existing <code>trexio_t</code> file.
|
<code>trexio_close</code> closes an existing <code>trexio_t</code> file.
|
||||||
@ -1581,8 +1578,8 @@ output:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0ab6edc" class="outline-4">
|
<div id="outline-container-orged8444f" class="outline-4">
|
||||||
<h4 id="org0ab6edc"><span class="section-number-4">2.7.1</span> C</h4>
|
<h4 id="orged8444f"><span class="section-number-4">2.7.1</span> C</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-1">
|
<div class="outline-text-4" id="text-2-7-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1661,8 +1658,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6cd2146" class="outline-4">
|
<div id="outline-container-org3e712ad" class="outline-4">
|
||||||
<h4 id="org6cd2146"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
<h4 id="org3e712ad"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-2">
|
<div class="outline-text-4" id="text-2-7-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1676,8 +1673,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9073337" class="outline-4">
|
<div id="outline-container-orgfe592c3" class="outline-4">
|
||||||
<h4 id="org9073337"><span class="section-number-4">2.7.3</span> Python</h4>
|
<h4 id="orgfe592c3"><span class="section-number-4">2.7.3</span> Python</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-3">
|
<div class="outline-text-4" id="text-2-7-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">close</span>(trexio_file):
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">close</span>(trexio_file):
|
||||||
@ -1699,12 +1696,12 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga419c6a" class="outline-2">
|
<div id="outline-container-orgb48e423" class="outline-2">
|
||||||
<h2 id="orga419c6a"><span class="section-number-2">3</span> Templates for front end</h2>
|
<h2 id="orgb48e423"><span class="section-number-2">3</span> Templates for front end</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org95aa3f5" class="outline-3">
|
<div id="outline-container-org7206337" class="outline-3">
|
||||||
<h3 id="org95aa3f5"><span class="section-number-3">3.1</span> Description</h3>
|
<h3 id="org7206337"><span class="section-number-3">3.1</span> Description</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
Consider the following block of <code>trex.json</code>:
|
Consider the following block of <code>trex.json</code>:
|
||||||
@ -1925,12 +1922,12 @@ value will result in <code>TREXIO_INVALID_ARG_2</code> exit code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org938646c" class="outline-3">
|
<div id="outline-container-orgb6a6e90" class="outline-3">
|
||||||
<h3 id="org938646c"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
|
<h3 id="orgb6a6e90"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
|
||||||
<div class="outline-text-3" id="text-3-2">
|
<div class="outline-text-3" id="text-3-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4c26200" class="outline-4">
|
<div id="outline-container-org8bdc87a" class="outline-4">
|
||||||
<h4 id="org4c26200"><span class="section-number-4">3.2.1</span> Introduction</h4>
|
<h4 id="org8bdc87a"><span class="section-number-4">3.2.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-1">
|
<div class="outline-text-4" id="text-3-2-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to numerical attributes,
|
This section concerns API calls related to numerical attributes,
|
||||||
@ -2001,8 +1998,8 @@ namely single value of int/float types.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org453871e" class="outline-4">
|
<div id="outline-container-orgf4e1ae4" class="outline-4">
|
||||||
<h4 id="org453871e"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
|
<h4 id="orgf4e1ae4"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-2">
|
<div class="outline-text-4" id="text-3-2-2">
|
||||||
<p>
|
<p>
|
||||||
The <code>C</code> templates that correspond to each of the abovementioned
|
The <code>C</code> templates that correspond to each of the abovementioned
|
||||||
@ -2016,12 +2013,12 @@ precision (see Table above).
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9276f11" class="outline-5">
|
<div id="outline-container-orgaaca73f" class="outline-5">
|
||||||
<h5 id="org9276f11"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
<h5 id="orgaaca73f"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6face11" class="outline-5">
|
<div id="outline-container-org935e380" class="outline-5">
|
||||||
<h5 id="org6face11"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
|
<h5 id="org935e380"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-2-2-2">
|
<div class="outline-text-5" id="text-3-2-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2090,8 +2087,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8561960" class="outline-5">
|
<div id="outline-container-org5b78127" class="outline-5">
|
||||||
<h5 id="org8561960"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org5b78127"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-2-2-3">
|
<div class="outline-text-5" id="text-3-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2167,8 +2164,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1193d2e" class="outline-5">
|
<div id="outline-container-org041d7ee" class="outline-5">
|
||||||
<h5 id="org1193d2e"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
|
<h5 id="org041d7ee"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-2-2-4">
|
<div class="outline-text-5" id="text-3-2-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2225,8 +2222,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6c983d7" class="outline-4">
|
<div id="outline-container-orgd5b5e62" class="outline-4">
|
||||||
<h4 id="org6c983d7"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
|
<h4 id="orgd5b5e62"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-3">
|
<div class="outline-text-4" id="text-3-2-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||||
@ -2311,8 +2308,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org11a9d43" class="outline-4">
|
<div id="outline-container-org4ee7aa3" class="outline-4">
|
||||||
<h4 id="org11a9d43"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
|
<h4 id="org4ee7aa3"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-4">
|
<div class="outline-text-4" id="text-3-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -2397,12 +2394,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e22f1c" class="outline-3">
|
<div id="outline-container-org421cfe0" class="outline-3">
|
||||||
<h3 id="org3e22f1c"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
<h3 id="org421cfe0"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
||||||
<div class="outline-text-3" id="text-3-3">
|
<div class="outline-text-3" id="text-3-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org91c40e2" class="outline-4">
|
<div id="outline-container-org2069572" class="outline-4">
|
||||||
<h4 id="org91c40e2"><span class="section-number-4">3.3.1</span> Introduction</h4>
|
<h4 id="org2069572"><span class="section-number-4">3.3.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-1">
|
<div class="outline-text-4" id="text-3-3-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to datasets.
|
This section concerns API calls related to datasets.
|
||||||
@ -2484,8 +2481,8 @@ This section concerns API calls related to datasets.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb779071" class="outline-4">
|
<div id="outline-container-orgcf94467" class="outline-4">
|
||||||
<h4 id="orgb779071"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
|
<h4 id="orgcf94467"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-2">
|
<div class="outline-text-4" id="text-3-3-2">
|
||||||
<p>
|
<p>
|
||||||
The C templates that correspond to each of the abovementioned functions can be found below.
|
The C templates that correspond to each of the abovementioned functions can be found below.
|
||||||
@ -2496,12 +2493,12 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org413dafb" class="outline-5">
|
<div id="outline-container-orgfcbdbb1" class="outline-5">
|
||||||
<h5 id="org413dafb"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
<h5 id="orgfcbdbb1"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac4ea76" class="outline-5">
|
<div id="outline-container-org03641f6" class="outline-5">
|
||||||
<h5 id="orgac4ea76"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
|
<h5 id="org03641f6"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-2">
|
<div class="outline-text-5" id="text-3-3-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2637,8 +2634,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3ec539b" class="outline-5">
|
<div id="outline-container-org68018fc" class="outline-5">
|
||||||
<h5 id="org3ec539b"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org68018fc"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-3">
|
<div class="outline-text-5" id="text-3-3-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -2787,11 +2784,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge05c5c0" class="outline-5">
|
<div id="outline-container-orgdc0b263" class="outline-5">
|
||||||
<h5 id="orge05c5c0"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
|
<h5 id="orgdc0b263"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-4">
|
<div class="outline-text-5" id="text-3-3-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="orgf5cd8df"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
<pre class="src src-c" id="org2edcd79"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||||
int64_t $group_dset_dim$ = 0;
|
int64_t $group_dset_dim$ = 0;
|
||||||
|
|
||||||
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
|
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
|
||||||
@ -2947,8 +2944,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb08f42a" class="outline-5">
|
<div id="outline-container-org35eaf3a" class="outline-5">
|
||||||
<h5 id="orgb08f42a"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
|
<h5 id="org35eaf3a"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-3-2-5">
|
<div class="outline-text-5" id="text-3-3-2-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -3026,8 +3023,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org27de59f" class="outline-4">
|
<div id="outline-container-orgc94821a" class="outline-4">
|
||||||
<h4 id="org27de59f"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
|
<h4 id="orgc94821a"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-3">
|
<div class="outline-text-4" id="text-3-3-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||||
@ -3112,8 +3109,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5780265" class="outline-4">
|
<div id="outline-container-orgdddcbe4" class="outline-4">
|
||||||
<h4 id="org5780265"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
|
<h4 id="orgdddcbe4"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-4">
|
<div class="outline-text-4" id="text-3-3-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -3308,12 +3305,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org47d5dfb" class="outline-3">
|
<div id="outline-container-orgb48551f" class="outline-3">
|
||||||
<h3 id="org47d5dfb"><span class="section-number-3">3.4</span> Templates for front end has/read/write a dataset of sparse data</h3>
|
<h3 id="orgb48551f"><span class="section-number-3">3.4</span> Templates for front end has/read/write a dataset of sparse data</h3>
|
||||||
<div class="outline-text-3" id="text-3-4">
|
<div class="outline-text-3" id="text-3-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga131aef" class="outline-4">
|
<div id="outline-container-org13ed2ba" class="outline-4">
|
||||||
<h4 id="orga131aef"><span class="section-number-4">3.4.1</span> Introduction</h4>
|
<h4 id="org13ed2ba"><span class="section-number-4">3.4.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-1">
|
<div class="outline-text-4" id="text-3-4-1">
|
||||||
<p>
|
<p>
|
||||||
Sparse data structures are used typically for large tensors such as
|
Sparse data structures are used typically for large tensors such as
|
||||||
@ -3376,16 +3373,16 @@ the values of the integrals, or only the indices.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d79c3a" class="outline-4">
|
<div id="outline-container-org2c4441c" class="outline-4">
|
||||||
<h4 id="org2d79c3a"><span class="section-number-4">3.4.2</span> C templates for front end</h4>
|
<h4 id="org2c4441c"><span class="section-number-4">3.4.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-2">
|
<div class="outline-text-4" id="text-3-4-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb3f13d9" class="outline-5">
|
<div id="outline-container-orgb1fc077" class="outline-5">
|
||||||
<h5 id="orgb3f13d9"><span class="section-number-5">3.4.2.1</span> Function declarations</h5>
|
<h5 id="orgb1fc077"><span class="section-number-5">3.4.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org745f1ff" class="outline-5">
|
<div id="outline-container-org34ceeef" class="outline-5">
|
||||||
<h5 id="org745f1ff"><span class="section-number-5">3.4.2.2</span> Source code for default functions</h5>
|
<h5 id="org34ceeef"><span class="section-number-5">3.4.2.2</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-4-2-2">
|
<div class="outline-text-5" id="text-3-4-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -3604,8 +3601,8 @@ the values of the integrals, or only the indices.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7b9f10a" class="outline-4">
|
<div id="outline-container-org1d38714" class="outline-4">
|
||||||
<h4 id="org7b9f10a"><span class="section-number-4">3.4.3</span> Fortran templates for front end</h4>
|
<h4 id="org1d38714"><span class="section-number-4">3.4.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-3">
|
<div class="outline-text-4" id="text-3-4-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||||
@ -3669,12 +3666,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org467e884" class="outline-3">
|
<div id="outline-container-orgcdefd74" class="outline-3">
|
||||||
<h3 id="org467e884"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
<h3 id="orgcdefd74"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
||||||
<div class="outline-text-3" id="text-3-5">
|
<div class="outline-text-3" id="text-3-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3e21611" class="outline-4">
|
<div id="outline-container-orgd3aa46c" class="outline-4">
|
||||||
<h4 id="org3e21611"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
<h4 id="orgd3aa46c"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-1">
|
<div class="outline-text-4" id="text-3-5-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to datasets of strings.
|
This section concerns API calls related to datasets of strings.
|
||||||
@ -3714,8 +3711,8 @@ This section concerns API calls related to datasets of strings.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d16e4e" class="outline-4">
|
<div id="outline-container-org06e4bd5" class="outline-4">
|
||||||
<h4 id="org1d16e4e"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
<h4 id="org06e4bd5"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-2">
|
<div class="outline-text-4" id="text-3-5-2">
|
||||||
<p>
|
<p>
|
||||||
First parameter is the <code>TREXIO</code> file handle. Second parameter is the variable to be written/read
|
First parameter is the <code>TREXIO</code> file handle. Second parameter is the variable to be written/read
|
||||||
@ -3723,12 +3720,12 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgccc72ca" class="outline-5">
|
<div id="outline-container-org1cdab97" class="outline-5">
|
||||||
<h5 id="orgccc72ca"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
<h5 id="org1cdab97"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9892ed" class="outline-5">
|
<div id="outline-container-org02e0f1e" class="outline-5">
|
||||||
<h5 id="orge9892ed"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
|
<h5 id="org02e0f1e"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-5-2-2">
|
<div class="outline-text-5" id="text-3-5-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -3982,8 +3979,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb15053e" class="outline-4">
|
<div id="outline-container-orge4a5d52" class="outline-4">
|
||||||
<h4 id="orgb15053e"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
<h4 id="orge4a5d52"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-3">
|
<div class="outline-text-4" id="text-3-5-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from <code>Fortran</code>.
|
||||||
@ -4079,8 +4076,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge25d8bb" class="outline-4">
|
<div id="outline-container-org0086d62" class="outline-4">
|
||||||
<h4 id="orge25d8bb"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
<h4 id="org0086d62"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-4">
|
<div class="outline-text-4" id="text-3-5-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w: <span style="color: #483d8b;">list</span>) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_dset$(trexio_file, dset_w: <span style="color: #483d8b;">list</span>) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -4196,12 +4193,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b008bb" class="outline-3">
|
<div id="outline-container-org31946d3" class="outline-3">
|
||||||
<h3 id="org0b008bb"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
<h3 id="org31946d3"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
||||||
<div class="outline-text-3" id="text-3-6">
|
<div class="outline-text-3" id="text-3-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1a0ff6f" class="outline-4">
|
<div id="outline-container-orgeece492" class="outline-4">
|
||||||
<h4 id="org1a0ff6f"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
<h4 id="orgeece492"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-1">
|
<div class="outline-text-4" id="text-3-6-1">
|
||||||
<p>
|
<p>
|
||||||
This section concerns API calls related to string attributes.
|
This section concerns API calls related to string attributes.
|
||||||
@ -4241,16 +4238,16 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org735d44c" class="outline-4">
|
<div id="outline-container-org7d7c9f3" class="outline-4">
|
||||||
<h4 id="org735d44c"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
<h4 id="org7d7c9f3"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-2">
|
<div class="outline-text-4" id="text-3-6-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org66a881d" class="outline-5">
|
<div id="outline-container-orgf95daf1" class="outline-5">
|
||||||
<h5 id="org66a881d"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
<h5 id="orgf95daf1"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a62b63" class="outline-5">
|
<div id="outline-container-org561884d" class="outline-5">
|
||||||
<h5 id="org2a62b63"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
|
<h5 id="org561884d"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
|
||||||
<div class="outline-text-5" id="text-3-6-2-2">
|
<div class="outline-text-5" id="text-3-6-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -4362,8 +4359,8 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc462317" class="outline-4">
|
<div id="outline-container-orgccb23c4" class="outline-4">
|
||||||
<h4 id="orgc462317"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
<h4 id="orgccb23c4"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-3">
|
<div class="outline-text-4" id="text-3-6-3">
|
||||||
<p>
|
<p>
|
||||||
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
The <code>Fortran</code> templates that provide an access to the <code>C</code> API calls from Fortran.
|
||||||
@ -4440,8 +4437,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org52a8593" class="outline-4">
|
<div id="outline-container-orgaed2343" class="outline-4">
|
||||||
<h4 id="org52a8593"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
<h4 id="orgaed2343"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-4">
|
<div class="outline-text-4" id="text-3-6-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_str$(trexio_file, str_w: <span style="color: #483d8b;">str</span>) -> <span style="color: #008b8b;">None</span>:
|
<pre class="src src-python"><span style="color: #a020f0;">def</span> <span style="color: #0000ff;">write_</span>$group_str$(trexio_file, str_w: <span style="color: #483d8b;">str</span>) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -4531,8 +4528,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org99a73ac" class="outline-2">
|
<div id="outline-container-org8c4fdb5" class="outline-2">
|
||||||
<h2 id="org99a73ac"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
<h2 id="org8c4fdb5"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
The function below adapts the original C-based <code>trexio_open</code> for Fortran.
|
||||||
@ -4667,7 +4664,7 @@ two code are identical, i.e. if the <code>assert</code> statement pass.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-12-23 Thu 17:22</p>
|
<p class="date">Created: 2021-12-23 Thu 17:49</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-12-23 Thu 17:22 -->
|
<!-- 2021-12-23 Thu 17:49 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>HDF5 back end</title>
|
<title>HDF5 back end</title>
|
||||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5e2cb01">1. HDF5 back end</a>
|
<li><a href="#org627961d">1. HDF5 back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5582ec9">1.1. Template for HDF5 definitions</a></li>
|
<li><a href="#org6a9fd3c">1.1. Template for HDF5 definitions</a></li>
|
||||||
<li><a href="#org4b8ebe7">1.2. Template for HDF5 structures</a></li>
|
<li><a href="#org8b69565">1.2. Template for HDF5 structures</a></li>
|
||||||
<li><a href="#org20a6845">1.3. Template for HDF5 init/deinit</a></li>
|
<li><a href="#org9455874">1.3. Template for HDF5 init/deinit</a></li>
|
||||||
<li><a href="#org99d224a">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
<li><a href="#org1253718">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#org66b2b1a">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
<li><a href="#orge867147">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#orgfd64d4a">1.6. Template for HDF5 has/read/write the dataset of sparse data</a></li>
|
<li><a href="#org35f2c5a">1.6. Template for HDF5 has/read/write the dataset of sparse data</a></li>
|
||||||
<li><a href="#org28cf174">1.7. Template for HDF5 has/read/write the dataset of strings</a></li>
|
<li><a href="#org50c528a">1.7. Template for HDF5 has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#org2272c5f">1.8. Template for HDF5 has/read/write the string attribute</a></li>
|
<li><a href="#org381528d">1.8. Template for HDF5 has/read/write the string attribute</a></li>
|
||||||
<li><a href="#orgc343fc8">1.9. Helper functions</a></li>
|
<li><a href="#org6ddfdf2">1.9. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e2cb01" class="outline-2">
|
<div id="outline-container-org627961d" class="outline-2">
|
||||||
<h2 id="org5e2cb01"><span class="section-number-2">1</span> HDF5 back end</h2>
|
<h2 id="org627961d"><span class="section-number-2">1</span> HDF5 back end</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5582ec9" class="outline-3">
|
<div id="outline-container-org6a9fd3c" class="outline-3">
|
||||||
<h3 id="org5582ec9"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
<h3 id="org6a9fd3c"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> $GROUP$_GROUP_NAME <span style="color: #8b2252;">"$group$"</span>
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> $GROUP$_GROUP_NAME <span style="color: #8b2252;">"$group$"</span>
|
||||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b8ebe7" class="outline-3">
|
<div id="outline-container-org8b69565" class="outline-3">
|
||||||
<h3 id="org4b8ebe7"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
<h3 id="org8b69565"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_hdf5_s</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_hdf5_s</span> {
|
||||||
@ -360,8 +360,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org20a6845" class="outline-3">
|
<div id="outline-container-org9455874" class="outline-3">
|
||||||
<h3 id="org20a6845"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
<h3 id="org9455874"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -441,8 +441,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org99d224a" class="outline-3">
|
<div id="outline-container-org1253718" class="outline-3">
|
||||||
<h3 id="org99d224a"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
|
<h3 id="org1253718"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -536,8 +536,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66b2b1a" class="outline-3">
|
<div id="outline-container-orge867147" class="outline-3">
|
||||||
<h3 id="org66b2b1a"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
|
<h3 id="orge867147"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -660,8 +660,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfd64d4a" class="outline-3">
|
<div id="outline-container-org35f2c5a" class="outline-3">
|
||||||
<h3 id="orgfd64d4a"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of sparse data</h3>
|
<h3 id="org35f2c5a"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of sparse data</h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-1-6">
|
||||||
<p>
|
<p>
|
||||||
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
|
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
|
||||||
@ -862,8 +862,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org28cf174" class="outline-3">
|
<div id="outline-container-org50c528a" class="outline-3">
|
||||||
<h3 id="org28cf174"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the dataset of strings</h3>
|
<h3 id="org50c528a"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the dataset of strings</h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1068,8 +1068,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2272c5f" class="outline-3">
|
<div id="outline-container-org381528d" class="outline-3">
|
||||||
<h3 id="org2272c5f"><span class="section-number-3">1.8</span> Template for HDF5 has/read/write the string attribute</h3>
|
<h3 id="org381528d"><span class="section-number-3">1.8</span> Template for HDF5 has/read/write the string attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1192,8 +1192,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc343fc8" class="outline-3">
|
<div id="outline-container-org6ddfdf2" class="outline-3">
|
||||||
<h3 id="orgc343fc8"><span class="section-number-3">1.9</span> Helper functions</h3>
|
<h3 id="org6ddfdf2"><span class="section-number-3">1.9</span> Helper functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-9">
|
<div class="outline-text-3" id="text-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1443,7 +1443,7 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-12-23 Thu 17:22</p>
|
<p class="date">Created: 2021-12-23 Thu 17:49</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-12-23 Thu 17:22 -->
|
<!-- 2021-12-23 Thu 17:50 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>TEXT back end</title>
|
<title>TEXT back end</title>
|
||||||
@ -311,28 +311,28 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a03465">1. TEXT back end</a>
|
<li><a href="#orgc77e7c1">1. TEXT back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org10d1ab6">1.1. Template for group-related structures in text back end</a></li>
|
<li><a href="#org460bce7">1.1. Template for group-related structures in text back end</a></li>
|
||||||
<li><a href="#org6ce7c97">1.2. Template for general structure in text back end</a></li>
|
<li><a href="#org4f25bf7">1.2. Template for general structure in text back end</a></li>
|
||||||
<li><a href="#org1bb1bf4">1.3. Initialize function (constant part)</a></li>
|
<li><a href="#orgff7de1b">1.3. Initialize function (constant part)</a></li>
|
||||||
<li><a href="#org5194ff4">1.4. Deinitialize function (templated part)</a></li>
|
<li><a href="#org077000d">1.4. Deinitialize function (templated part)</a></li>
|
||||||
<li><a href="#org0b927c9">1.5. Template for text read struct</a></li>
|
<li><a href="#org419edc1">1.5. Template for text read struct</a></li>
|
||||||
<li><a href="#orgbf44b52">1.6. Template for text flush struct</a></li>
|
<li><a href="#org1abb408">1.6. Template for text flush struct</a></li>
|
||||||
<li><a href="#orgbb390e1">1.7. Template for text free memory</a></li>
|
<li><a href="#org653dd37">1.7. Template for text free memory</a></li>
|
||||||
<li><a href="#org9e1b308">1.8. Template for has/read/write the numerical attribute</a></li>
|
<li><a href="#org9107cef">1.8. Template for has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#orgaddba62">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
<li><a href="#org8bc7d98">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#org2a2ef3e">1.10. Template for has/read/write the dataset of strings</a></li>
|
<li><a href="#org6823590">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#orgfca58bb">1.11. Template for has/read/write the string attribute</a></li>
|
<li><a href="#org2a7a07c">1.11. Template for has/read/write the string attribute</a></li>
|
||||||
<li><a href="#org2ca6733">1.12. Template for has/read/write the dataset of sparse data</a></li>
|
<li><a href="#org17714f6">1.12. Template for has/read/write the dataset of sparse data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a03465" class="outline-2">
|
<div id="outline-container-orgc77e7c1" class="outline-2">
|
||||||
<h2 id="org0a03465"><span class="section-number-2">1</span> TEXT back end</h2>
|
<h2 id="orgc77e7c1"><span class="section-number-2">1</span> TEXT back end</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The "file" produced by the text back end is a directory with one
|
The "file" produced by the text back end is a directory with one
|
||||||
@ -353,8 +353,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org10d1ab6" class="outline-3">
|
<div id="outline-container-org460bce7" class="outline-3">
|
||||||
<h3 id="org10d1ab6"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
<h3 id="org460bce7"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
||||||
@ -373,8 +373,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6ce7c97" class="outline-3">
|
<div id="outline-container-org4f25bf7" class="outline-3">
|
||||||
<h3 id="org6ce7c97"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
<h3 id="org4f25bf7"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_text_s</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_text_s</span> {
|
||||||
@ -387,8 +387,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1bb1bf4" class="outline-3">
|
<div id="outline-container-orgff7de1b" class="outline-3">
|
||||||
<h3 id="org1bb1bf4"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
<h3 id="orgff7de1b"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -519,8 +519,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5194ff4" class="outline-3">
|
<div id="outline-container-org077000d" class="outline-3">
|
||||||
<h3 id="org5194ff4"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
<h3 id="org077000d"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -542,8 +542,8 @@ The file is written when closed, or when the flush function is called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b927c9" class="outline-3">
|
<div id="outline-container-org419edc1" class="outline-3">
|
||||||
<h3 id="org0b927c9"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
<h3 id="org419edc1"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">$group$_t*
|
<pre class="src src-c">$group$_t*
|
||||||
@ -776,6 +776,12 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
// <span style="color: #b22222;">START REPEAT GROUP_DSET_STR</span>
|
// <span style="color: #b22222;">START REPEAT GROUP_DSET_STR</span>
|
||||||
rc = fscanf(f, <span style="color: #8b2252;">"%1023s"</span>, buffer);
|
rc = fscanf(f, <span style="color: #8b2252;">"%1023s"</span>, buffer);
|
||||||
assert(!((rc != 1) || (strcmp(buffer, <span style="color: #8b2252;">"$group_dset$"</span>) != 0)));
|
assert(!((rc != 1) || (strcmp(buffer, <span style="color: #8b2252;">"$group_dset$"</span>) != 0)));
|
||||||
|
<span style="color: #a020f0;">if</span> ((rc != 1) || (strcmp(buffer, <span style="color: #8b2252;">"$group_dset$"</span>) != 0)) {
|
||||||
|
FREE(buffer);
|
||||||
|
fclose(f);
|
||||||
|
FREE($group$);
|
||||||
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
||||||
|
}
|
||||||
|
|
||||||
/* <span style="color: #b22222;">Allocate arrays </span>*/
|
/* <span style="color: #b22222;">Allocate arrays </span>*/
|
||||||
<span style="color: #a020f0;">if</span>(size_$group_dset$ != 0) {
|
<span style="color: #a020f0;">if</span>(size_$group_dset$ != 0) {
|
||||||
@ -805,7 +811,6 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
FREE(buffer);
|
FREE(buffer);
|
||||||
fclose(f);
|
fclose(f);
|
||||||
FREE($group$->$group_dset$);
|
FREE($group$->$group_dset$);
|
||||||
FREE(tmp_$group_dset$);
|
|
||||||
FREE($group$);
|
FREE($group$);
|
||||||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
||||||
}
|
}
|
||||||
@ -830,8 +835,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf44b52" class="outline-3">
|
<div id="outline-container-org1abb408" class="outline-3">
|
||||||
<h3 id="orgbf44b52"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
<h3 id="org1abb408"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -896,8 +901,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbb390e1" class="outline-3">
|
<div id="outline-container-org653dd37" class="outline-3">
|
||||||
<h3 id="orgbb390e1"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
<h3 id="org653dd37"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<p>
|
<p>
|
||||||
Memory is allocated when reading. The following function frees memory.
|
Memory is allocated when reading. The following function frees memory.
|
||||||
@ -942,8 +947,8 @@ Memory is allocated when reading. The following function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e1b308" class="outline-3">
|
<div id="outline-container-org9107cef" class="outline-3">
|
||||||
<h3 id="org9e1b308"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
|
<h3 id="org9107cef"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1006,8 +1011,8 @@ Memory is allocated when reading. The following function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaddba62" class="outline-3">
|
<div id="outline-container-org8bc7d98" class="outline-3">
|
||||||
<h3 id="orgaddba62"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
<h3 id="org8bc7d98"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
||||||
<div class="outline-text-3" id="text-1-9">
|
<div class="outline-text-3" id="text-1-9">
|
||||||
<p>
|
<p>
|
||||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||||
@ -1103,8 +1108,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2a2ef3e" class="outline-3">
|
<div id="outline-container-org6823590" class="outline-3">
|
||||||
<h3 id="org2a2ef3e"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
<h3 id="org6823590"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
||||||
<div class="outline-text-3" id="text-1-10">
|
<div class="outline-text-3" id="text-1-10">
|
||||||
<p>
|
<p>
|
||||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||||
@ -1205,8 +1210,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgfca58bb" class="outline-3">
|
<div id="outline-container-org2a7a07c" class="outline-3">
|
||||||
<h3 id="orgfca58bb"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
<h3 id="org2a7a07c"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
||||||
<div class="outline-text-3" id="text-1-11">
|
<div class="outline-text-3" id="text-1-11">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||||
@ -1280,8 +1285,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2ca6733" class="outline-3">
|
<div id="outline-container-org17714f6" class="outline-3">
|
||||||
<h3 id="org2ca6733"><span class="section-number-3">1.12</span> Template for has/read/write the dataset of sparse data</h3>
|
<h3 id="org17714f6"><span class="section-number-3">1.12</span> Template for has/read/write the dataset of sparse data</h3>
|
||||||
<div class="outline-text-3" id="text-1-12">
|
<div class="outline-text-3" id="text-1-12">
|
||||||
<p>
|
<p>
|
||||||
Each sparse array is stored in a separate <code>.txt</code> file due to the fact that sparse I/O has to be decoupled
|
Each sparse array is stored in a separate <code>.txt</code> file due to the fact that sparse I/O has to be decoupled
|
||||||
@ -1558,7 +1563,7 @@ User provides indices and values of the sparse array as two separate variables.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-12-23 Thu 17:22</p>
|
<p class="date">Created: 2021-12-23 Thu 17:50</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
116
trex.html
116
trex.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-12-23 Thu 17:22 -->
|
<!-- 2021-12-23 Thu 17:50 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>TREX Configuration file</title>
|
<title>TREX Configuration file</title>
|
||||||
@ -333,33 +333,33 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6b8a3d1">1. Metadata (metadata group)</a></li>
|
<li><a href="#org721885b">1. Metadata (metadata group)</a></li>
|
||||||
<li><a href="#orgef9af61">2. Electron (electron group)</a></li>
|
<li><a href="#org69d05fd">2. Electron (electron group)</a></li>
|
||||||
<li><a href="#org0a221c9">3. Nucleus (nucleus group)</a></li>
|
<li><a href="#org10943bb">3. Nucleus (nucleus group)</a></li>
|
||||||
<li><a href="#orgfcd80c0">4. Effective core potentials (ecp group)</a>
|
<li><a href="#org354636d">4. Effective core potentials (ecp group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgedfba58">4.1. Example</a></li>
|
<li><a href="#org1087ae1">4.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org742eaea">5. Basis set (basis group)</a>
|
<li><a href="#org8b65da1">5. Basis set (basis group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfb157ee">5.1. Example</a></li>
|
<li><a href="#org95a8957">5.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org29f8d4c">6. Atomic orbitals (ao group)</a>
|
<li><a href="#orgd95749e">6. Atomic orbitals (ao group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
||||||
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgecb211a">7. Molecular orbitals (mo group)</a>
|
<li><a href="#org8861cfe">7. Molecular orbitals (mo group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga6753be">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
<li><a href="#org4ee4f08">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||||
<li><a href="#org88f2675">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
<li><a href="#org4b2c19f">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9ae4cf9">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
<li><a href="#org7e8c53d">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||||
<li><a href="#org5cec2e2">9. Reduced density matrices (rdm group)</a></li>
|
<li><a href="#org50dd1bf">9. Reduced density matrices (rdm group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
@ -409,8 +409,8 @@ fetched using multiple function calls to perform I/O on buffers.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org6b8a3d1" class="outline-2">
|
<div id="outline-container-org721885b" class="outline-2">
|
||||||
<h2 id="org6b8a3d1"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
<h2 id="org721885b"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
As we expect our files to be archived in open-data repositories, we
|
As we expect our files to be archived in open-data repositories, we
|
||||||
@ -420,7 +420,7 @@ which have participated to the creation of the file, a list of
|
|||||||
authors of the file, and a textual description.
|
authors of the file, and a textual description.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org52e5314" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org94cef9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -487,15 +487,15 @@ authors of the file, and a textual description.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgef9af61" class="outline-2">
|
<div id="outline-container-org69d05fd" class="outline-2">
|
||||||
<h2 id="orgef9af61"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
<h2 id="org69d05fd"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
We consider wave functions expressed in the spin-free formalism, where
|
We consider wave functions expressed in the spin-free formalism, where
|
||||||
the number of ↑ and ↓ electrons is fixed.
|
the number of ↑ and ↓ electrons is fixed.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgb6215e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0ecb5b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -534,15 +534,15 @@ the number of ↑ and ↓ electrons is fixed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a221c9" class="outline-2">
|
<div id="outline-container-org10943bb" class="outline-2">
|
||||||
<h2 id="org0a221c9"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
<h2 id="org10943bb"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
The nuclei are considered as fixed point charges. Coordinates are
|
The nuclei are considered as fixed point charges. Coordinates are
|
||||||
given in Cartesian \((x,y,z)\) format.
|
given in Cartesian \((x,y,z)\) format.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org9606555" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org11c864f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -609,8 +609,8 @@ given in Cartesian \((x,y,z)\) format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfcd80c0" class="outline-2">
|
<div id="outline-container-org354636d" class="outline-2">
|
||||||
<h2 id="orgfcd80c0"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
<h2 id="org354636d"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
|
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
|
||||||
@ -643,7 +643,7 @@ The functions \(V_{A\ell}\) are parameterized as:
|
|||||||
See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.4984046</a> or <a href="https://doi.org/10.1063/1.5121006">https://doi.org/10.1063/1.5121006</a> for more info.
|
See <a href="http://dx.doi.org/10.1063/1.4984046">http://dx.doi.org/10.1063/1.4984046</a> or <a href="https://doi.org/10.1063/1.5121006">https://doi.org/10.1063/1.5121006</a> for more info.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3356398" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9d1ffdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -741,8 +741,8 @@ The latter causes issues when written before <code>ang_mom</code> in the TREXIO
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgedfba58" class="outline-3">
|
<div id="outline-container-org1087ae1" class="outline-3">
|
||||||
<h3 id="orgedfba58"><span class="section-number-3">4.1</span> Example</h3>
|
<h3 id="org1087ae1"><span class="section-number-3">4.1</span> Example</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
For example, consider H<sub>2</sub> molecule with the following
|
For example, consider H<sub>2</sub> molecule with the following
|
||||||
@ -805,8 +805,8 @@ power = [
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org742eaea" class="outline-2">
|
<div id="outline-container-org8b65da1" class="outline-2">
|
||||||
<h2 id="org742eaea"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
<h2 id="org8b65da1"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<p>
|
<p>
|
||||||
We consider here basis functions centered on nuclei. Hence, we enable
|
We consider here basis functions centered on nuclei. Hence, we enable
|
||||||
@ -859,7 +859,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
|
|||||||
All the basis set parameters are stored in one-dimensional arrays:
|
All the basis set parameters are stored in one-dimensional arrays:
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org67b2166" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgad677b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -953,8 +953,8 @@ All the basis set parameters are stored in one-dimensional arrays:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfb157ee" class="outline-3">
|
<div id="outline-container-org95a8957" class="outline-3">
|
||||||
<h3 id="orgfb157ee"><span class="section-number-3">5.1</span> Example</h3>
|
<h3 id="org95a8957"><span class="section-number-3">5.1</span> Example</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
||||||
@ -1032,8 +1032,8 @@ prim_factor =
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org29f8d4c" class="outline-2">
|
<div id="outline-container-orgd95749e" class="outline-2">
|
||||||
<h2 id="org29f8d4c"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
<h2 id="orgd95749e"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
Going from the atomic basis set to AOs implies a systematic
|
||||||
@ -1081,13 +1081,13 @@ shell, as in the GAMESS convention where
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
In such a case, one should set the normalization of the shell (in
|
In such a case, one should set the normalization of the shell (in
|
||||||
the <a href="#org742eaea">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
the <a href="#org8b65da1">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||||
normalization factor of the atomic orbitals in spherical coordinates.
|
normalization factor of the atomic orbitals in spherical coordinates.
|
||||||
The normalization factor of the \(xy\) function which should be
|
The normalization factor of the \(xy\) function which should be
|
||||||
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org022bcbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org27fcc9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1139,8 +1139,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9169f70" class="outline-3">
|
<div id="outline-container-org1c23f2f" class="outline-3">
|
||||||
<h3 id="ao_one_e"><a id="org9169f70"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
<h3 id="ao_one_e"><a id="org1c23f2f"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-ao_one_e">
|
<div class="outline-text-3" id="text-ao_one_e">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
||||||
@ -1158,7 +1158,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
|||||||
over atomic orbitals.
|
over atomic orbitals.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org124e1b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org15f0c84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1225,8 +1225,8 @@ over atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org02078a0" class="outline-3">
|
<div id="outline-container-orgbbf6192" class="outline-3">
|
||||||
<h3 id="ao_two_e"><a id="org02078a0"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
<h3 id="ao_two_e"><a id="orgbbf6192"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-ao_two_e">
|
<div class="outline-text-3" id="text-ao_two_e">
|
||||||
<p>
|
<p>
|
||||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||||
@ -1247,7 +1247,7 @@ notation.
|
|||||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||||
</ul>
|
</ul>
|
||||||
|
|
||||||
<table id="org4e63750" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9ecb890" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1287,10 +1287,10 @@ notation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgecb211a" class="outline-2">
|
<div id="outline-container-org8861cfe" class="outline-2">
|
||||||
<h2 id="orgecb211a"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
<h2 id="org8861cfe"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<table id="org8613747" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgae1fe9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1356,8 +1356,8 @@ notation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga6753be" class="outline-3">
|
<div id="outline-container-org4ee4f08" class="outline-3">
|
||||||
<h3 id="orga6753be"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
<h3 id="org4ee4f08"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-7-1">
|
<div class="outline-text-3" id="text-7-1">
|
||||||
<p>
|
<p>
|
||||||
The operators as the same as those defined in the
|
The operators as the same as those defined in the
|
||||||
@ -1365,7 +1365,7 @@ The operators as the same as those defined in the
|
|||||||
the basis of molecular orbitals.
|
the basis of molecular orbitals.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org5ba9639" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org605ba8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1432,8 +1432,8 @@ the basis of molecular orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org88f2675" class="outline-3">
|
<div id="outline-container-org4b2c19f" class="outline-3">
|
||||||
<h3 id="org88f2675"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
<h3 id="org4b2c19f"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||||
<div class="outline-text-3" id="text-7-2">
|
<div class="outline-text-3" id="text-7-2">
|
||||||
<p>
|
<p>
|
||||||
The operators as the same as those defined in the
|
The operators as the same as those defined in the
|
||||||
@ -1441,7 +1441,7 @@ The operators as the same as those defined in the
|
|||||||
the basis of molecular orbitals.
|
the basis of molecular orbitals.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org97e5807" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc92474c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1481,13 +1481,13 @@ the basis of molecular orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9ae4cf9" class="outline-2">
|
<div id="outline-container-org7e8c53d" class="outline-2">
|
||||||
<h2 id="org9ae4cf9"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
<h2 id="org7e8c53d"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5cec2e2" class="outline-2">
|
<div id="outline-container-org50dd1bf" class="outline-2">
|
||||||
<h2 id="org5cec2e2"><span class="section-number-2">9</span> Reduced density matrices (rdm group)</h2>
|
<h2 id="org50dd1bf"><span class="section-number-2">9</span> Reduced density matrices (rdm group)</h2>
|
||||||
<div class="outline-text-2" id="text-9">
|
<div class="outline-text-2" id="text-9">
|
||||||
<table id="org72d3eb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge96736a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1563,7 +1563,7 @@ the basis of molecular orbitals.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX-CoE</p>
|
<p class="author">Author: TREX-CoE</p>
|
||||||
<p class="date">Created: 2021-12-23 Thu 17:22</p>
|
<p class="date">Created: 2021-12-23 Thu 17:50</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user