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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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<!-- 2022-01-05 Wed 12:58 -->
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<!-- 2022-01-07 Fri 07:58 -->
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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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@ -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: 2022-01-05 Wed 12:58</p>
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<p class="date">Created: 2022-01-07 Fri 07:58</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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<!-- 2022-01-05 Wed 12:58 -->
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<!-- 2022-01-07 Fri 07:58 -->
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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="#org3160f12">1. Accessing sparse quantities</a>
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<li><a href="#orga5d0e8e">1. Accessing sparse quantities</a>
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<ul>
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<ul>
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<li><a href="#orgf6ba443">1.1. Fortran</a>
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<li><a href="#org1f6576c">1.1. Fortran</a>
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<ul>
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<ul>
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<li><a href="#org7e50186">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#org0f173ae">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#orgbcad38e">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="#orgebdf4ee">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="#org485de44">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org6652a55">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#orgcf86530">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org03be659">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org7db3733">1.1.5. Allocate memory</a></li>
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<li><a href="#orga6aebd0">1.1.5. Allocate memory</a></li>
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<li><a href="#org45c07d7">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#org594b6dc">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#org7c109f8">1.1.7. Read two-electron quantities</a>
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<li><a href="#org61b7c02">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="#org8f689dc">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org5df9e36">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#orgf412012">1.1.7.2. Reduced density matrix</a></li>
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<li><a href="#org0a72e4b">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="#orgdfa7bcc">1.1.8. Compute the energy</a></li>
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<li><a href="#org710ebb8">1.1.8. Compute the energy</a></li>
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<li><a href="#org954f47d">1.1.9. Terminate</a></li>
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<li><a href="#org1867634">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-org3160f12" class="outline-2">
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<div id="outline-container-orga5d0e8e" class="outline-2">
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<h2 id="org3160f12"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
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<h2 id="orga5d0e8e"><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-orgf6ba443" class="outline-3">
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<div id="outline-container-org1f6576c" class="outline-3">
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<h3 id="orgf6ba443"><span class="section-number-3">1.1</span> Fortran</h3>
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<h3 id="org1f6576c"><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-org7e50186" class="outline-4">
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<div id="outline-container-org0f173ae" class="outline-4">
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<h4 id="org7e50186"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
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<h4 id="org0f173ae"><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-orgbcad38e" class="outline-4">
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<div id="outline-container-orgebdf4ee" class="outline-4">
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<h4 id="orgbcad38e"><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="orgebdf4ee"><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-org485de44" class="outline-4">
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<div id="outline-container-org6652a55" class="outline-4">
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<h4 id="org485de44"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
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<h4 id="org6652a55"><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-orgcf86530" class="outline-4">
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<div id="outline-container-org03be659" class="outline-4">
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<h4 id="orgcf86530"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
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<h4 id="org03be659"><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-org7db3733" class="outline-4">
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<div id="outline-container-orga6aebd0" class="outline-4">
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<h4 id="org7db3733"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
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<h4 id="orga6aebd0"><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>
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<div id="outline-container-org45c07d7" class="outline-4">
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<div id="outline-container-org594b6dc" class="outline-4">
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<h4 id="org45c07d7"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
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<h4 id="org594b6dc"><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-org7c109f8" class="outline-4">
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<div id="outline-container-org61b7c02" class="outline-4">
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<h4 id="org7c109f8"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
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<h4 id="org61b7c02"><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-org5df9e36" class="outline-5">
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<h5 id="org8f689dc"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
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<h5 id="org5df9e36"><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-orgf412012" class="outline-5">
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<div id="outline-container-org0a72e4b" class="outline-5">
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<h5 id="orgf412012"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
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<h5 id="org0a72e4b"><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-orgdfa7bcc" class="outline-4">
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<div id="outline-container-org710ebb8" class="outline-4">
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<h4 id="orgdfa7bcc"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
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<h4 id="org710ebb8"><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-org1867634" class="outline-4">
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<h4 id="org954f47d"><span class="section-number-4">1.1.9</span> Terminate</h4>
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<h4 id="org1867634"><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: 2022-01-05 Wed 12:58</p>
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<p class="date">Created: 2022-01-07 Fri 07:58</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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</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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<!-- 2022-01-05 Wed 12:58 -->
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<!-- 2022-01-07 Fri 07:58 -->
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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: 2022-01-05 Wed 12:58</p>
|
<p class="date">Created: 2022-01-07 Fri 07:58</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>
|
||||||
<!-- 2022-01-05 Wed 12:58 -->
|
<!-- 2022-01-07 Fri 07:58 -->
|
||||||
<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>
|
||||||
@ -333,137 +333,137 @@ 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="#orgf5f668d">1. Coding conventions</a>
|
<li><a href="#orga8ec322">1. Coding conventions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd47d3ec">1.1. Memory allocation</a></li>
|
<li><a href="#org40a30d3">1.1. Memory allocation</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb90a5ea">2. Front end</a>
|
<li><a href="#org27575ec">2. Front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org10228b6">2.1. Error handling</a>
|
<li><a href="#orge58238f">2.1. Error handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3ee8a6a">2.1.1. Decoding errors</a>
|
<li><a href="#org49d5ba9">2.1.1. Decoding errors</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org420a2ed">2.1.1.1. C source code</a></li>
|
<li><a href="#org5891b08">2.1.1.1. C source code</a></li>
|
||||||
<li><a href="#org01db12e">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org0b9fef6">2.1.1.2. Fortran interface</a></li>
|
||||||
<li><a href="#orgf46b2fd">2.1.1.3. Python interface</a></li>
|
<li><a href="#org13ae1c5">2.1.1.3. Python interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org264c287">2.2. Back ends</a>
|
<li><a href="#org8014c2c">2.2. Back ends</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5fc097c">2.2.1. C</a></li>
|
<li><a href="#orgbee9949">2.2.1. C</a></li>
|
||||||
<li><a href="#org84a8bd2">2.2.2. Fortran</a></li>
|
<li><a href="#org47139b5">2.2.2. Fortran</a></li>
|
||||||
<li><a href="#orgbe6497d">2.2.3. Python</a></li>
|
<li><a href="#org0bdb9f5">2.2.3. Python</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga0fedd6">2.3. Read/write behavior</a></li>
|
<li><a href="#org438fb05">2.3. Read/write behavior</a></li>
|
||||||
<li><a href="#orga136bd3">2.4. TREXIO file type</a>
|
<li><a href="#orgc71c645">2.4. TREXIO file type</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7981e04">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
|
<li><a href="#org7dd07ab">2.4.1. TREXIO<sub>File</sub> Python class</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf9d8a3c">2.5. Polymorphism of the file handle</a></li>
|
<li><a href="#org89ab228">2.5. Polymorphism of the file handle</a></li>
|
||||||
<li><a href="#org5c206c8">2.6. File opening</a>
|
<li><a href="#orgb56dd80">2.6. File opening</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3e103ed">2.6.1. C</a></li>
|
<li><a href="#orgefa93f8">2.6.1. C</a></li>
|
||||||
<li><a href="#org842d2bb">2.6.2. Fortran</a></li>
|
<li><a href="#orge795968">2.6.2. Fortran</a></li>
|
||||||
<li><a href="#orga9f15eb">2.6.3. Python</a></li>
|
<li><a href="#org448f2e3">2.6.3. Python</a></li>
|
||||||
<li><a href="#org1c8c903">2.6.4. Zero-based versus one-based arrays of indices</a></li>
|
<li><a href="#org52ead32">2.6.4. Zero-based versus one-based arrays of indices</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgac8e244">2.7. File closing</a>
|
<li><a href="#org26a2a93">2.7. File closing</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8506e1c">2.7.1. C</a></li>
|
<li><a href="#org3947596">2.7.1. C</a></li>
|
||||||
<li><a href="#orge3ffcf3">2.7.2. Fortran</a></li>
|
<li><a href="#orgf691dad">2.7.2. Fortran</a></li>
|
||||||
<li><a href="#org595459a">2.7.3. Python</a></li>
|
<li><a href="#orga5a6c23">2.7.3. Python</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgacbd272">3. Templates for front end</a>
|
<li><a href="#org6d10ae0">3. Templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgff56c08">3.1. Description</a></li>
|
<li><a href="#orgd02ece2">3.1. Description</a></li>
|
||||||
<li><a href="#orgfd78ef5">3.2. Templates for front end has/read/write a single numerical attribute</a>
|
<li><a href="#org7365f1d">3.2. Templates for front end has/read/write a single numerical attribute</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0c47aad">3.2.1. Introduction</a></li>
|
<li><a href="#org5fe2575">3.2.1. Introduction</a></li>
|
||||||
<li><a href="#org524cefc">3.2.2. C templates for front end</a>
|
<li><a href="#org6db16ae">3.2.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge1d05a5">3.2.2.1. Function declarations</a></li>
|
<li><a href="#org0bfc495">3.2.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org51725b0">3.2.2.2. Source code for double precision functions</a></li>
|
<li><a href="#org4e12448">3.2.2.2. Source code for double precision functions</a></li>
|
||||||
<li><a href="#orgf7310dd">3.2.2.3. Source code for single precision functions</a></li>
|
<li><a href="#org059b440">3.2.2.3. Source code for single precision functions</a></li>
|
||||||
<li><a href="#org5e9a554">3.2.2.4. Source code for default functions</a></li>
|
<li><a href="#orgcffb8cd">3.2.2.4. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge0678fe">3.2.3. Fortran templates for front end</a></li>
|
<li><a href="#orgc268a7f">3.2.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org98abcbc">3.2.4. Python templates for front end</a></li>
|
<li><a href="#org726e084">3.2.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5d6aba4">3.3. Templates for front end has/read/write a dataset of numerical data</a>
|
<li><a href="#orge516e9c">3.3. Templates for front end has/read/write a dataset of numerical data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3fb1df2">3.3.1. Introduction</a></li>
|
<li><a href="#org16dd054">3.3.1. Introduction</a></li>
|
||||||
<li><a href="#orge777de1">3.3.2. C templates for front end</a>
|
<li><a href="#org6ec371f">3.3.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4581c8d">3.3.2.1. Function declarations</a></li>
|
<li><a href="#org4d7621b">3.3.2.1. Function declarations</a></li>
|
||||||
<li><a href="#orgeb3491b">3.3.2.2. Source code for double precision functions</a></li>
|
<li><a href="#org9e66f9f">3.3.2.2. Source code for double precision functions</a></li>
|
||||||
<li><a href="#org383667b">3.3.2.3. Source code for single precision functions</a></li>
|
<li><a href="#org4503570">3.3.2.3. Source code for single precision functions</a></li>
|
||||||
<li><a href="#org0a2c4a6">3.3.2.4. Source code for memory-safe functions</a></li>
|
<li><a href="#org46ef92f">3.3.2.4. Source code for memory-safe functions</a></li>
|
||||||
<li><a href="#orgf9d2013">3.3.2.5. Source code for default functions</a></li>
|
<li><a href="#org99acf74">3.3.2.5. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge812936">3.3.3. Fortran templates for front end</a></li>
|
<li><a href="#org50fb1b7">3.3.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#orgc82461a">3.3.4. Python templates for front end</a></li>
|
<li><a href="#orgb1518f1">3.3.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org550a56f">3.4. Templates for front end has/read/write a dataset of sparse data</a>
|
<li><a href="#orgfe61250">3.4. Templates for front end has/read/write a dataset of sparse data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge844b8f">3.4.1. Introduction</a></li>
|
<li><a href="#org3edc6e6">3.4.1. Introduction</a></li>
|
||||||
<li><a href="#orgdd97676">3.4.2. C templates for front end</a>
|
<li><a href="#org9cfcf53">3.4.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6926e0d">3.4.2.1. Function declarations</a></li>
|
<li><a href="#org37161b0">3.4.2.1. Function declarations</a></li>
|
||||||
<li><a href="#orge9163b0">3.4.2.2. Source code for default functions</a></li>
|
<li><a href="#orgb1d33a1">3.4.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4e5fffc">3.4.3. Fortran templates for front end</a></li>
|
<li><a href="#org6746c08">3.4.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org8ec84ea">3.4.4. Python templates for front end</a></li>
|
<li><a href="#org6db6ee1">3.4.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7077f7a">3.5. Templates for front end has/read/write a dataset of strings</a>
|
<li><a href="#org8e70072">3.5. Templates for front end has/read/write a dataset of strings</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org00084ca">3.5.1. Introduction</a></li>
|
<li><a href="#org15cc41c">3.5.1. Introduction</a></li>
|
||||||
<li><a href="#org5af9c38">3.5.2. C templates for front end</a>
|
<li><a href="#org3fe4a55">3.5.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc82983f">3.5.2.1. Function declarations</a></li>
|
<li><a href="#orgf748539">3.5.2.1. Function declarations</a></li>
|
||||||
<li><a href="#orga5c9778">3.5.2.2. Source code for default functions</a></li>
|
<li><a href="#org92bb894">3.5.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org39e98da">3.5.3. Fortran templates for front end</a></li>
|
<li><a href="#org868bd94">3.5.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#org334486f">3.5.4. Python templates for front end</a></li>
|
<li><a href="#org689bf40">3.5.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2f8c1aa">3.6. Templates for front end has/read/write a single string attribute</a>
|
<li><a href="#orgfa0aca9">3.6. Templates for front end has/read/write a single string attribute</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org78d5a71">3.6.1. Introduction</a></li>
|
<li><a href="#org616a6ba">3.6.1. Introduction</a></li>
|
||||||
<li><a href="#orgab13155">3.6.2. C templates for front end</a>
|
<li><a href="#orgb50b9aa">3.6.2. C templates for front end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf00196f">3.6.2.1. Function declarations</a></li>
|
<li><a href="#org9e03366">3.6.2.1. Function declarations</a></li>
|
||||||
<li><a href="#org99ae6f0">3.6.2.2. Source code for default functions</a></li>
|
<li><a href="#orgb5160db">3.6.2.2. Source code for default functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb6ff993">3.6.3. Fortran templates for front end</a></li>
|
<li><a href="#orgd24b085">3.6.3. Fortran templates for front end</a></li>
|
||||||
<li><a href="#orgf1a3e62">3.6.4. Python templates for front end</a></li>
|
<li><a href="#org05975f2">3.6.4. Python templates for front end</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgba4a7e5">4. Fortran helper/wrapper functions</a></li>
|
<li><a href="#org697c498">4. Fortran helper/wrapper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf5f668d" class="outline-2">
|
<div id="outline-container-orga8ec322" class="outline-2">
|
||||||
<h2 id="orgf5f668d"><span class="section-number-2">1</span> Coding conventions</h2>
|
<h2 id="orga8ec322"><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>
|
||||||
@ -478,8 +478,8 @@ for the JavaScript code in this tag.
|
|||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd47d3ec" class="outline-3">
|
<div id="outline-container-org40a30d3" class="outline-3">
|
||||||
<h3 id="orgd47d3ec"><span class="section-number-3">1.1</span> Memory allocation</h3>
|
<h3 id="org40a30d3"><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
|
||||||
@ -514,8 +514,8 @@ The maximum string size for the filenames is 4096 characters.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb90a5ea" class="outline-2">
|
<div id="outline-container-org27575ec" class="outline-2">
|
||||||
<h2 id="orgb90a5ea"><span class="section-number-2">2</span> Front end</h2>
|
<h2 id="org27575ec"><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.
|
||||||
@ -523,10 +523,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org10228b6" class="outline-3">
|
<div id="outline-container-orge58238f" class="outline-3">
|
||||||
<h3 id="org10228b6"><span class="section-number-3">2.1</span> Error handling</h3>
|
<h3 id="orge58238f"><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="org7f5efc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9587421" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -767,8 +767,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3ee8a6a" class="outline-4">
|
<div id="outline-container-org49d5ba9" class="outline-4">
|
||||||
<h4 id="org3ee8a6a"><span class="section-number-4">2.1.1</span> Decoding errors</h4>
|
<h4 id="org49d5ba9"><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
|
||||||
@ -794,8 +794,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org420a2ed" class="outline-5">
|
<div id="outline-container-org5891b08" class="outline-5">
|
||||||
<h5 id="org420a2ed"><span class="section-number-5">2.1.1.1</span> C source code</h5>
|
<h5 id="org5891b08"><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>*
|
||||||
@ -906,8 +906,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org01db12e" class="outline-5">
|
<div id="outline-container-org0b9fef6" class="outline-5">
|
||||||
<h5 id="org01db12e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org0b9fef6"><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>
|
||||||
@ -923,8 +923,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf46b2fd" class="outline-5">
|
<div id="outline-container-org13ae1c5" class="outline-5">
|
||||||
<h5 id="orgf46b2fd"><span class="section-number-5">2.1.1.3</span> Python interface</h5>
|
<h5 id="org13ae1c5"><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>):
|
||||||
@ -963,8 +963,8 @@ and the corresponding message are not propagated to the source code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org264c287" class="outline-3">
|
<div id="outline-container-org8014c2c" class="outline-3">
|
||||||
<h3 id="org264c287"><span class="section-number-3">2.2</span> Back ends</h3>
|
<h3 id="org8014c2c"><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:
|
||||||
@ -988,8 +988,8 @@ lines that correspond to the <code>TREXIO_JSON</code> back end (not implemented
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5fc097c" class="outline-4">
|
<div id="outline-container-orgbee9949" class="outline-4">
|
||||||
<h4 id="org5fc097c"><span class="section-number-4">2.2.1</span> C</h4>
|
<h4 id="orgbee9949"><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>;
|
||||||
@ -1032,8 +1032,8 @@ 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-org84a8bd2" class="outline-4">
|
<div id="outline-container-org47139b5" class="outline-4">
|
||||||
<h4 id="org84a8bd2"><span class="section-number-4">2.2.2</span> Fortran</h4>
|
<h4 id="org47139b5"><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>
|
||||||
@ -1059,8 +1059,8 @@ The function below is a Fortran interface for the aforementioned C-compatible <c
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbe6497d" class="outline-4">
|
<div id="outline-container-org0bdb9f5" class="outline-4">
|
||||||
<h4 id="orgbe6497d"><span class="section-number-4">2.2.3</span> Python</h4>
|
<h4 id="org0bdb9f5"><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>
|
||||||
@ -1074,8 +1074,8 @@ The function below is a Fortran interface for the aforementioned C-compatible <c
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga0fedd6" class="outline-3">
|
<div id="outline-container-org438fb05" class="outline-3">
|
||||||
<h3 id="orga0fedd6"><span class="section-number-3">2.3</span> Read/write behavior</h3>
|
<h3 id="org438fb05"><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
|
||||||
@ -1103,8 +1103,8 @@ concurrent programs, the behavior is not specified.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga136bd3" class="outline-3">
|
<div id="outline-container-orgc71c645" class="outline-3">
|
||||||
<h3 id="orga136bd3"><span class="section-number-3">2.4</span> TREXIO file type</h3>
|
<h3 id="orgc71c645"><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
|
||||||
@ -1138,8 +1138,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7981e04" class="outline-4">
|
<div id="outline-container-org7dd07ab" class="outline-4">
|
||||||
<h4 id="org7981e04"><span class="section-number-4">2.4.1</span> TREXIO<sub>File</sub> Python class</h4>
|
<h4 id="org7dd07ab"><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>:
|
||||||
@ -1212,8 +1212,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9d8a3c" class="outline-3">
|
<div id="outline-container-org89ab228" class="outline-3">
|
||||||
<h3 id="orgf9d8a3c"><span class="section-number-3">2.5</span> Polymorphism of the file handle</h3>
|
<h3 id="org89ab228"><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
|
||||||
@ -1232,8 +1232,8 @@ corresponding types for all back ends can be safely casted to
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5c206c8" class="outline-3">
|
<div id="outline-container-orgb56dd80" class="outline-3">
|
||||||
<h3 id="org5c206c8"><span class="section-number-3">2.6</span> File opening</h3>
|
<h3 id="orgb56dd80"><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.
|
||||||
@ -1272,8 +1272,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e103ed" class="outline-4">
|
<div id="outline-container-orgefa93f8" class="outline-4">
|
||||||
<h4 id="org3e103ed"><span class="section-number-4">2.6.1</span> C</h4>
|
<h4 id="orgefa93f8"><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>*
|
||||||
@ -1459,8 +1459,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org842d2bb" class="outline-4">
|
<div id="outline-container-orge795968" class="outline-4">
|
||||||
<h4 id="org842d2bb"><span class="section-number-4">2.6.2</span> Fortran</h4>
|
<h4 id="orge795968"><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>
|
||||||
@ -1478,8 +1478,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga9f15eb" class="outline-4">
|
<div id="outline-container-org448f2e3" class="outline-4">
|
||||||
<h4 id="orga9f15eb"><span class="section-number-4">2.6.3</span> Python</h4>
|
<h4 id="org448f2e3"><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>):
|
||||||
@ -1527,8 +1527,8 @@ renaming the <code>.txt</code> data files.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1c8c903" class="outline-4">
|
<div id="outline-container-org52ead32" class="outline-4">
|
||||||
<h4 id="org1c8c903"><span class="section-number-4">2.6.4</span> Zero-based versus one-based arrays of indices</h4>
|
<h4 id="org52ead32"><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
|
||||||
@ -1561,8 +1561,8 @@ know if we need to shift by 1 arrays of indices.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac8e244" class="outline-3">
|
<div id="outline-container-org26a2a93" class="outline-3">
|
||||||
<h3 id="orgac8e244"><span class="section-number-3">2.7</span> File closing</h3>
|
<h3 id="org26a2a93"><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.
|
||||||
@ -1579,8 +1579,8 @@ output:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8506e1c" class="outline-4">
|
<div id="outline-container-org3947596" class="outline-4">
|
||||||
<h4 id="org8506e1c"><span class="section-number-4">2.7.1</span> C</h4>
|
<h4 id="org3947596"><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>
|
||||||
@ -1659,8 +1659,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge3ffcf3" class="outline-4">
|
<div id="outline-container-orgf691dad" class="outline-4">
|
||||||
<h4 id="orge3ffcf3"><span class="section-number-4">2.7.2</span> Fortran</h4>
|
<h4 id="orgf691dad"><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>
|
||||||
@ -1674,8 +1674,8 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org595459a" class="outline-4">
|
<div id="outline-container-orga5a6c23" class="outline-4">
|
||||||
<h4 id="org595459a"><span class="section-number-4">2.7.3</span> Python</h4>
|
<h4 id="orga5a6c23"><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):
|
||||||
@ -1697,12 +1697,12 @@ output:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgacbd272" class="outline-2">
|
<div id="outline-container-org6d10ae0" class="outline-2">
|
||||||
<h2 id="orgacbd272"><span class="section-number-2">3</span> Templates for front end</h2>
|
<h2 id="org6d10ae0"><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-orgff56c08" class="outline-3">
|
<div id="outline-container-orgd02ece2" class="outline-3">
|
||||||
<h3 id="orgff56c08"><span class="section-number-3">3.1</span> Description</h3>
|
<h3 id="orgd02ece2"><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>:
|
||||||
@ -1923,12 +1923,12 @@ value will result in <code>TREXIO_INVALID_ARG_2</code> exit code.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfd78ef5" class="outline-3">
|
<div id="outline-container-org7365f1d" class="outline-3">
|
||||||
<h3 id="orgfd78ef5"><span class="section-number-3">3.2</span> Templates for front end has/read/write a single numerical attribute</h3>
|
<h3 id="org7365f1d"><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-org0c47aad" class="outline-4">
|
<div id="outline-container-org5fe2575" class="outline-4">
|
||||||
<h4 id="org0c47aad"><span class="section-number-4">3.2.1</span> Introduction</h4>
|
<h4 id="org5fe2575"><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,
|
||||||
@ -1999,8 +1999,8 @@ namely single value of int/float types.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org524cefc" class="outline-4">
|
<div id="outline-container-org6db16ae" class="outline-4">
|
||||||
<h4 id="org524cefc"><span class="section-number-4">3.2.2</span> C templates for front end</h4>
|
<h4 id="org6db16ae"><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
|
||||||
@ -2014,12 +2014,12 @@ precision (see Table above).
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge1d05a5" class="outline-5">
|
<div id="outline-container-org0bfc495" class="outline-5">
|
||||||
<h5 id="orge1d05a5"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
<h5 id="org0bfc495"><span class="section-number-5">3.2.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51725b0" class="outline-5">
|
<div id="outline-container-org4e12448" class="outline-5">
|
||||||
<h5 id="org51725b0"><span class="section-number-5">3.2.2.2</span> Source code for double precision functions</h5>
|
<h5 id="org4e12448"><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>
|
||||||
@ -2088,8 +2088,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf7310dd" class="outline-5">
|
<div id="outline-container-org059b440" class="outline-5">
|
||||||
<h5 id="orgf7310dd"><span class="section-number-5">3.2.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org059b440"><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>
|
||||||
@ -2165,8 +2165,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e9a554" class="outline-5">
|
<div id="outline-container-orgcffb8cd" class="outline-5">
|
||||||
<h5 id="org5e9a554"><span class="section-number-5">3.2.2.4</span> Source code for default functions</h5>
|
<h5 id="orgcffb8cd"><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>
|
||||||
@ -2223,8 +2223,8 @@ precision (see Table above).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge0678fe" class="outline-4">
|
<div id="outline-container-orgc268a7f" class="outline-4">
|
||||||
<h4 id="orge0678fe"><span class="section-number-4">3.2.3</span> Fortran templates for front end</h4>
|
<h4 id="orgc268a7f"><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.
|
||||||
@ -2309,8 +2309,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org98abcbc" class="outline-4">
|
<div id="outline-container-org726e084" class="outline-4">
|
||||||
<h4 id="org98abcbc"><span class="section-number-4">3.2.4</span> Python templates for front end</h4>
|
<h4 id="org726e084"><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>:
|
||||||
@ -2395,12 +2395,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d6aba4" class="outline-3">
|
<div id="outline-container-orge516e9c" class="outline-3">
|
||||||
<h3 id="org5d6aba4"><span class="section-number-3">3.3</span> Templates for front end has/read/write a dataset of numerical data</h3>
|
<h3 id="orge516e9c"><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-org3fb1df2" class="outline-4">
|
<div id="outline-container-org16dd054" class="outline-4">
|
||||||
<h4 id="org3fb1df2"><span class="section-number-4">3.3.1</span> Introduction</h4>
|
<h4 id="org16dd054"><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.
|
||||||
@ -2482,8 +2482,8 @@ This section concerns API calls related to datasets.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge777de1" class="outline-4">
|
<div id="outline-container-org6ec371f" class="outline-4">
|
||||||
<h4 id="orge777de1"><span class="section-number-4">3.3.2</span> C templates for front end</h4>
|
<h4 id="org6ec371f"><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.
|
||||||
@ -2494,12 +2494,12 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4581c8d" class="outline-5">
|
<div id="outline-container-org4d7621b" class="outline-5">
|
||||||
<h5 id="org4581c8d"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
<h5 id="org4d7621b"><span class="section-number-5">3.3.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeb3491b" class="outline-5">
|
<div id="outline-container-org9e66f9f" class="outline-5">
|
||||||
<h5 id="orgeb3491b"><span class="section-number-5">3.3.2.2</span> Source code for double precision functions</h5>
|
<h5 id="org9e66f9f"><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>
|
||||||
@ -2584,19 +2584,18 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
|
|
||||||
$group_dset_dtype_double$* $group_dset$_p = ($group_dset_dtype_double$*) $group_dset$;
|
$group_dset_dtype_double$* $group_dset$_p = ($group_dset_dtype_double$*) $group_dset$;
|
||||||
|
|
||||||
/* <span style="color: #b22222;">Handle index type </span>*/
|
|
||||||
<span style="color: #a020f0;">if</span> ($is_index$) {
|
<span style="color: #a020f0;">if</span> ($is_index$) {
|
||||||
|
/* <span style="color: #b22222;">Handle index type : is_index = $is_index$ </span>*/
|
||||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">dim_size</span> = 1;
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">dim_size</span> = 1;
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">i</span>=0; i<rank; ++i){
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">i</span>=0; i<rank; ++i){
|
||||||
dim_size *= dims[i];
|
dim_size *= dims[i];
|
||||||
}
|
}
|
||||||
|
|
||||||
$group_dset$_p = CALLOC(dim_size, $group_dset_dtype_double$);
|
$group_dset$_p = CALLOC(dim_size, $group_dset_dtype_double$);
|
||||||
<span style="color: #a020f0;">if</span> ($group_dset$_p == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_ALLOCATION_FAILED;
|
<span style="color: #a020f0;">if</span> ($group_dset$_p == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_ALLOCATION_FAILED;
|
||||||
|
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0; i<dim_size; ++i){
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0; i<dim_size; ++i){
|
||||||
$group_dset$_p[i] -= ($group_dset_dtype_double$) 1;
|
$group_dset$_p[i] -= ($group_dset_dtype_double$) 1;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -2616,11 +2615,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
<span style="color: #483d8b;">#else</span>
|
<span style="color: #483d8b;">#else</span>
|
||||||
<span style="color: #a020f0;">return</span> TREXIO_BACK_END_MISSING;
|
<span style="color: #a020f0;">return</span> TREXIO_BACK_END_MISSING;
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
/*
|
/*
|
||||||
<span style="color: #b22222;"> case TREXIO_JSON:</span>
|
<span style="color: #b22222;"> case TREXIO_JSON:</span>
|
||||||
<span style="color: #b22222;"> rc = trexio_json_write_$group_dset$(file, $group_dset$_p, rank, dims);</span>
|
<span style="color: #b22222;"> rc = trexio_json_write_$group_dset$(file, $group_dset$_p, rank, dims);</span>
|
||||||
<span style="color: #b22222;"> break;</span>
|
<span style="color: #b22222;"> break;</span>
|
||||||
*/
|
<span style="color: #b22222;"> </span>*/
|
||||||
}
|
}
|
||||||
|
|
||||||
/* <span style="color: #b22222;">Handle index type </span>*/
|
/* <span style="color: #b22222;">Handle index type </span>*/
|
||||||
@ -2635,8 +2634,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org383667b" class="outline-5">
|
<div id="outline-container-org4503570" class="outline-5">
|
||||||
<h5 id="org383667b"><span class="section-number-5">3.3.2.3</span> Source code for single precision functions</h5>
|
<h5 id="org4503570"><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>
|
||||||
@ -2785,11 +2784,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a2c4a6" class="outline-5">
|
<div id="outline-container-org46ef92f" class="outline-5">
|
||||||
<h5 id="org0a2c4a6"><span class="section-number-5">3.3.2.4</span> Source code for memory-safe functions</h5>
|
<h5 id="org46ef92f"><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="orgc9d67fd"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
<pre class="src src-c" id="org7d0315e"><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>*/
|
||||||
@ -2945,8 +2944,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9d2013" class="outline-5">
|
<div id="outline-container-org99acf74" class="outline-5">
|
||||||
<h5 id="orgf9d2013"><span class="section-number-5">3.3.2.5</span> Source code for default functions</h5>
|
<h5 id="org99acf74"><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>
|
||||||
@ -3024,8 +3023,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge812936" class="outline-4">
|
<div id="outline-container-org50fb1b7" class="outline-4">
|
||||||
<h4 id="orge812936"><span class="section-number-4">3.3.3</span> Fortran templates for front end</h4>
|
<h4 id="org50fb1b7"><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>.
|
||||||
@ -3110,8 +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-orgc82461a" class="outline-4">
|
<div id="outline-container-orgb1518f1" class="outline-4">
|
||||||
<h4 id="orgc82461a"><span class="section-number-4">3.3.4</span> Python templates for front end</h4>
|
<h4 id="orgb1518f1"><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>:
|
||||||
@ -3306,12 +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-org550a56f" class="outline-3">
|
<div id="outline-container-orgfe61250" class="outline-3">
|
||||||
<h3 id="org550a56f"><span class="section-number-3">3.4</span> Templates for front end has/read/write a dataset of sparse data</h3>
|
<h3 id="orgfe61250"><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-orge844b8f" class="outline-4">
|
<div id="outline-container-org3edc6e6" class="outline-4">
|
||||||
<h4 id="orge844b8f"><span class="section-number-4">3.4.1</span> Introduction</h4>
|
<h4 id="org3edc6e6"><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
|
||||||
@ -3472,16 +3471,16 @@ This section concerns API calls related to sparse data structures.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd97676" class="outline-4">
|
<div id="outline-container-org9cfcf53" class="outline-4">
|
||||||
<h4 id="orgdd97676"><span class="section-number-4">3.4.2</span> C templates for front end</h4>
|
<h4 id="org9cfcf53"><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-org6926e0d" class="outline-5">
|
<div id="outline-container-org37161b0" class="outline-5">
|
||||||
<h5 id="org6926e0d"><span class="section-number-5">3.4.2.1</span> Function declarations</h5>
|
<h5 id="org37161b0"><span class="section-number-5">3.4.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9163b0" class="outline-5">
|
<div id="outline-container-orgb1d33a1" class="outline-5">
|
||||||
<h5 id="orge9163b0"><span class="section-number-5">3.4.2.2</span> Source code for default functions</h5>
|
<h5 id="orgb1d33a1"><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> <span style="color: #0000ff;">trexio_read_safe_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_read_safe_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||||
@ -3539,6 +3538,7 @@ This section concerns API calls related to sparse data structures.
|
|||||||
<span style="color: #a020f0;">break</span>;
|
<span style="color: #a020f0;">break</span>;
|
||||||
<span style="color: #483d8b;">#else</span>
|
<span style="color: #483d8b;">#else</span>
|
||||||
rc = TREXIO_BACK_END_MISSING;
|
rc = TREXIO_BACK_END_MISSING;
|
||||||
|
<span style="color: #a020f0;">break</span>;
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
/*
|
/*
|
||||||
<span style="color: #b22222;"> case TREXIO_JSON:</span>
|
<span style="color: #b22222;"> case TREXIO_JSON:</span>
|
||||||
@ -3724,8 +3724,8 @@ This section concerns API calls related to sparse data structures.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4e5fffc" class="outline-4">
|
<div id="outline-container-org6746c08" class="outline-4">
|
||||||
<h4 id="org4e5fffc"><span class="section-number-4">3.4.3</span> Fortran templates for front end</h4>
|
<h4 id="org6746c08"><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>.
|
||||||
@ -3820,8 +3820,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8ec84ea" class="outline-4">
|
<div id="outline-container-org6db6ee1" class="outline-4">
|
||||||
<h4 id="org8ec84ea"><span class="section-number-4">3.4.4</span> Python templates for front end</h4>
|
<h4 id="org6db6ee1"><span class="section-number-4">3.4.4</span> Python templates for front end</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-4">
|
<div class="outline-text-4" id="text-3-4-4">
|
||||||
<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: File, offset_file: <span style="color: #483d8b;">int</span>, buffer_size: <span style="color: #483d8b;">int</span>, indices: <span style="color: #483d8b;">list</span>, values: <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: File, offset_file: <span style="color: #483d8b;">int</span>, buffer_size: <span style="color: #483d8b;">int</span>, indices: <span style="color: #483d8b;">list</span>, values: <span style="color: #483d8b;">list</span>) -> <span style="color: #008b8b;">None</span>:
|
||||||
@ -4042,12 +4042,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7077f7a" class="outline-3">
|
<div id="outline-container-org8e70072" class="outline-3">
|
||||||
<h3 id="org7077f7a"><span class="section-number-3">3.5</span> Templates for front end has/read/write a dataset of strings</h3>
|
<h3 id="org8e70072"><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-org00084ca" class="outline-4">
|
<div id="outline-container-org15cc41c" class="outline-4">
|
||||||
<h4 id="org00084ca"><span class="section-number-4">3.5.1</span> Introduction</h4>
|
<h4 id="org15cc41c"><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.
|
||||||
@ -4087,8 +4087,8 @@ This section concerns API calls related to datasets of strings.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5af9c38" class="outline-4">
|
<div id="outline-container-org3fe4a55" class="outline-4">
|
||||||
<h4 id="org5af9c38"><span class="section-number-4">3.5.2</span> C templates for front end</h4>
|
<h4 id="org3fe4a55"><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
|
||||||
@ -4096,12 +4096,12 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc82983f" class="outline-5">
|
<div id="outline-container-orgf748539" class="outline-5">
|
||||||
<h5 id="orgc82983f"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
<h5 id="orgf748539"><span class="section-number-5">3.5.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga5c9778" class="outline-5">
|
<div id="outline-container-org92bb894" class="outline-5">
|
||||||
<h5 id="orga5c9778"><span class="section-number-5">3.5.2.2</span> Source code for default functions</h5>
|
<h5 id="org92bb894"><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>
|
||||||
@ -4355,8 +4355,8 @@ to/from the <code>TREXIO</code> file (except for <code>trexio_has_</code> functi
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39e98da" class="outline-4">
|
<div id="outline-container-org868bd94" class="outline-4">
|
||||||
<h4 id="org39e98da"><span class="section-number-4">3.5.3</span> Fortran templates for front end</h4>
|
<h4 id="org868bd94"><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>.
|
||||||
@ -4452,8 +4452,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org334486f" class="outline-4">
|
<div id="outline-container-org689bf40" class="outline-4">
|
||||||
<h4 id="org334486f"><span class="section-number-4">3.5.4</span> Python templates for front end</h4>
|
<h4 id="org689bf40"><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>:
|
||||||
@ -4569,12 +4569,12 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f8c1aa" class="outline-3">
|
<div id="outline-container-orgfa0aca9" class="outline-3">
|
||||||
<h3 id="org2f8c1aa"><span class="section-number-3">3.6</span> Templates for front end has/read/write a single string attribute</h3>
|
<h3 id="orgfa0aca9"><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-org78d5a71" class="outline-4">
|
<div id="outline-container-org616a6ba" class="outline-4">
|
||||||
<h4 id="org78d5a71"><span class="section-number-4">3.6.1</span> Introduction</h4>
|
<h4 id="org616a6ba"><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.
|
||||||
@ -4614,16 +4614,16 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgab13155" class="outline-4">
|
<div id="outline-container-orgb50b9aa" class="outline-4">
|
||||||
<h4 id="orgab13155"><span class="section-number-4">3.6.2</span> C templates for front end</h4>
|
<h4 id="orgb50b9aa"><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-orgf00196f" class="outline-5">
|
<div id="outline-container-org9e03366" class="outline-5">
|
||||||
<h5 id="orgf00196f"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
<h5 id="org9e03366"><span class="section-number-5">3.6.2.1</span> Function declarations</h5>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org99ae6f0" class="outline-5">
|
<div id="outline-container-orgb5160db" class="outline-5">
|
||||||
<h5 id="org99ae6f0"><span class="section-number-5">3.6.2.2</span> Source code for default functions</h5>
|
<h5 id="orgb5160db"><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>
|
||||||
@ -4735,8 +4735,8 @@ This section concerns API calls related to string attributes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb6ff993" class="outline-4">
|
<div id="outline-container-orgd24b085" class="outline-4">
|
||||||
<h4 id="orgb6ff993"><span class="section-number-4">3.6.3</span> Fortran templates for front end</h4>
|
<h4 id="orgd24b085"><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.
|
||||||
@ -4813,8 +4813,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf1a3e62" class="outline-4">
|
<div id="outline-container-org05975f2" class="outline-4">
|
||||||
<h4 id="orgf1a3e62"><span class="section-number-4">3.6.4</span> Python templates for front end</h4>
|
<h4 id="org05975f2"><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>:
|
||||||
@ -4904,8 +4904,8 @@ These templates are based on the use of <code>iso_c_binding</code>. Pointers hav
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba4a7e5" class="outline-2">
|
<div id="outline-container-org697c498" class="outline-2">
|
||||||
<h2 id="orgba4a7e5"><span class="section-number-2">4</span> Fortran helper/wrapper functions</h2>
|
<h2 id="org697c498"><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.
|
||||||
@ -5040,7 +5040,7 @@ 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: 2022-01-05 Wed 12:58</p>
|
<p class="date">Created: 2022-01-07 Fri 07:58</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>
|
||||||
<!-- 2022-01-05 Wed 12:58 -->
|
<!-- 2022-01-07 Fri 07:58 -->
|
||||||
<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="#org29023f3">1. HDF5 back end</a>
|
<li><a href="#org938d6d1">1. HDF5 back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1d75444">1.1. Template for HDF5 definitions</a></li>
|
<li><a href="#org07b032d">1.1. Template for HDF5 definitions</a></li>
|
||||||
<li><a href="#org4e2d7b7">1.2. Template for HDF5 structures</a></li>
|
<li><a href="#orgaa53893">1.2. Template for HDF5 structures</a></li>
|
||||||
<li><a href="#org9951a49">1.3. Template for HDF5 init/deinit</a></li>
|
<li><a href="#org9f066d6">1.3. Template for HDF5 init/deinit</a></li>
|
||||||
<li><a href="#org248c864">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
<li><a href="#org499cfbe">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#orgdd8dff9">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
<li><a href="#org4b67e1e">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#org332b8ed">1.6. Template for HDF5 has/read/write the dataset of sparse data</a></li>
|
<li><a href="#org5be4a1d">1.6. Template for HDF5 has/read/write the dataset of sparse data</a></li>
|
||||||
<li><a href="#orga671666">1.7. Template for HDF5 has/read/write the dataset of strings</a></li>
|
<li><a href="#org3ddc606">1.7. Template for HDF5 has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#orgb35260c">1.8. Template for HDF5 has/read/write the string attribute</a></li>
|
<li><a href="#org76cf1dd">1.8. Template for HDF5 has/read/write the string attribute</a></li>
|
||||||
<li><a href="#org472f553">1.9. Helper functions</a></li>
|
<li><a href="#org8d191c2">1.9. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org29023f3" class="outline-2">
|
<div id="outline-container-org938d6d1" class="outline-2">
|
||||||
<h2 id="org29023f3"><span class="section-number-2">1</span> HDF5 back end</h2>
|
<h2 id="org938d6d1"><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-org1d75444" class="outline-3">
|
<div id="outline-container-org07b032d" class="outline-3">
|
||||||
<h3 id="org1d75444"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
|
<h3 id="org07b032d"><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-org4e2d7b7" class="outline-3">
|
<div id="outline-container-orgaa53893" class="outline-3">
|
||||||
<h3 id="org4e2d7b7"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
|
<h3 id="orgaa53893"><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-org9951a49" class="outline-3">
|
<div id="outline-container-org9f066d6" class="outline-3">
|
||||||
<h3 id="org9951a49"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
|
<h3 id="org9f066d6"><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-org248c864" class="outline-3">
|
<div id="outline-container-org499cfbe" class="outline-3">
|
||||||
<h3 id="org248c864"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
|
<h3 id="org499cfbe"><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-orgdd8dff9" class="outline-3">
|
<div id="outline-container-org4b67e1e" class="outline-3">
|
||||||
<h3 id="orgdd8dff9"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
|
<h3 id="org4b67e1e"><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-org332b8ed" class="outline-3">
|
<div id="outline-container-org5be4a1d" class="outline-3">
|
||||||
<h3 id="org332b8ed"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of sparse data</h3>
|
<h3 id="org5be4a1d"><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-orga671666" class="outline-3">
|
<div id="outline-container-org3ddc606" class="outline-3">
|
||||||
<h3 id="orga671666"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the dataset of strings</h3>
|
<h3 id="org3ddc606"><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-orgb35260c" class="outline-3">
|
<div id="outline-container-org76cf1dd" class="outline-3">
|
||||||
<h3 id="orgb35260c"><span class="section-number-3">1.8</span> Template for HDF5 has/read/write the string attribute</h3>
|
<h3 id="org76cf1dd"><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-org472f553" class="outline-3">
|
<div id="outline-container-org8d191c2" class="outline-3">
|
||||||
<h3 id="org472f553"><span class="section-number-3">1.9</span> Helper functions</h3>
|
<h3 id="org8d191c2"><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: 2022-01-05 Wed 12:58</p>
|
<p class="date">Created: 2022-01-07 Fri 07:58</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>
|
||||||
<!-- 2022-01-05 Wed 12:58 -->
|
<!-- 2022-01-07 Fri 07:58 -->
|
||||||
<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="#org5a1a8ac">1. TEXT back end</a>
|
<li><a href="#orgfd293c1">1. TEXT back end</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org470e47b">1.1. Template for group-related structures in text back end</a></li>
|
<li><a href="#org675f207">1.1. Template for group-related structures in text back end</a></li>
|
||||||
<li><a href="#org9b13300">1.2. Template for general structure in text back end</a></li>
|
<li><a href="#org118bf2b">1.2. Template for general structure in text back end</a></li>
|
||||||
<li><a href="#org8f8ec6e">1.3. Initialize function (constant part)</a></li>
|
<li><a href="#org1a65bfd">1.3. Initialize function (constant part)</a></li>
|
||||||
<li><a href="#org3296f37">1.4. Deinitialize function (templated part)</a></li>
|
<li><a href="#orgd9e57db">1.4. Deinitialize function (templated part)</a></li>
|
||||||
<li><a href="#org7879e6c">1.5. Template for text read struct</a></li>
|
<li><a href="#orgac2f372">1.5. Template for text read struct</a></li>
|
||||||
<li><a href="#orgcefa01e">1.6. Template for text flush struct</a></li>
|
<li><a href="#orgaa6f528">1.6. Template for text flush struct</a></li>
|
||||||
<li><a href="#org0437b64">1.7. Template for text free memory</a></li>
|
<li><a href="#org578cb71">1.7. Template for text free memory</a></li>
|
||||||
<li><a href="#orgf0b4fe4">1.8. Template for has/read/write the numerical attribute</a></li>
|
<li><a href="#org446f57a">1.8. Template for has/read/write the numerical attribute</a></li>
|
||||||
<li><a href="#orga871de0">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
<li><a href="#orgd0400ff">1.9. Template for has/read/write the dataset of numerical data</a></li>
|
||||||
<li><a href="#orgf0927de">1.10. Template for has/read/write the dataset of strings</a></li>
|
<li><a href="#org35aab0f">1.10. Template for has/read/write the dataset of strings</a></li>
|
||||||
<li><a href="#org28258d0">1.11. Template for has/read/write the string attribute</a></li>
|
<li><a href="#orgdb2e149">1.11. Template for has/read/write the string attribute</a></li>
|
||||||
<li><a href="#org2d06a42">1.12. Template for has/read/write the dataset of sparse data</a></li>
|
<li><a href="#org8406298">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-org5a1a8ac" class="outline-2">
|
<div id="outline-container-orgfd293c1" class="outline-2">
|
||||||
<h2 id="org5a1a8ac"><span class="section-number-2">1</span> TEXT back end</h2>
|
<h2 id="orgfd293c1"><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-org470e47b" class="outline-3">
|
<div id="outline-container-org675f207" class="outline-3">
|
||||||
<h3 id="org470e47b"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
|
<h3 id="org675f207"><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-org9b13300" class="outline-3">
|
<div id="outline-container-org118bf2b" class="outline-3">
|
||||||
<h3 id="org9b13300"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
|
<h3 id="org118bf2b"><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-org8f8ec6e" class="outline-3">
|
<div id="outline-container-org1a65bfd" class="outline-3">
|
||||||
<h3 id="org8f8ec6e"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
|
<h3 id="org1a65bfd"><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-org3296f37" class="outline-3">
|
<div id="outline-container-orgd9e57db" class="outline-3">
|
||||||
<h3 id="org3296f37"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
|
<h3 id="orgd9e57db"><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-org7879e6c" class="outline-3">
|
<div id="outline-container-orgac2f372" class="outline-3">
|
||||||
<h3 id="org7879e6c"><span class="section-number-3">1.5</span> Template for text read struct</h3>
|
<h3 id="orgac2f372"><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*
|
||||||
@ -835,8 +835,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcefa01e" class="outline-3">
|
<div id="outline-container-orgaa6f528" class="outline-3">
|
||||||
<h3 id="orgcefa01e"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
|
<h3 id="orgaa6f528"><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>
|
||||||
@ -901,8 +901,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0437b64" class="outline-3">
|
<div id="outline-container-org578cb71" class="outline-3">
|
||||||
<h3 id="org0437b64"><span class="section-number-3">1.7</span> Template for text free memory</h3>
|
<h3 id="org578cb71"><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.
|
||||||
@ -947,8 +947,8 @@ Memory is allocated when reading. The following function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0b4fe4" class="outline-3">
|
<div id="outline-container-org446f57a" class="outline-3">
|
||||||
<h3 id="orgf0b4fe4"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
|
<h3 id="org446f57a"><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>
|
||||||
@ -1011,8 +1011,8 @@ Memory is allocated when reading. The following function frees memory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga871de0" class="outline-3">
|
<div id="outline-container-orgd0400ff" class="outline-3">
|
||||||
<h3 id="orga871de0"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
|
<h3 id="orgd0400ff"><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.
|
||||||
@ -1108,8 +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-orgf0927de" class="outline-3">
|
<div id="outline-container-org35aab0f" class="outline-3">
|
||||||
<h3 id="orgf0927de"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
|
<h3 id="org35aab0f"><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.
|
||||||
@ -1210,8 +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-org28258d0" class="outline-3">
|
<div id="outline-container-orgdb2e149" class="outline-3">
|
||||||
<h3 id="org28258d0"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
|
<h3 id="orgdb2e149"><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>
|
||||||
@ -1285,8 +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-org2d06a42" class="outline-3">
|
<div id="outline-container-org8406298" class="outline-3">
|
||||||
<h3 id="org2d06a42"><span class="section-number-3">1.12</span> Template for has/read/write the dataset of sparse data</h3>
|
<h3 id="org8406298"><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
|
||||||
@ -1563,7 +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: 2022-01-05 Wed 12:58</p>
|
<p class="date">Created: 2022-01-07 Fri 07:58</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>
|
||||||
<!-- 2022-01-05 Wed 12:58 -->
|
<!-- 2022-01-07 Fri 07:58 -->
|
||||||
<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="#org1815fc4">1. Metadata (metadata group)</a></li>
|
<li><a href="#orgbb68568">1. Metadata (metadata group)</a></li>
|
||||||
<li><a href="#orgf6bf34b">2. Electron (electron group)</a></li>
|
<li><a href="#org80a3720">2. Electron (electron group)</a></li>
|
||||||
<li><a href="#org7c2ba42">3. Nucleus (nucleus group)</a></li>
|
<li><a href="#org9d693f4">3. Nucleus (nucleus group)</a></li>
|
||||||
<li><a href="#orgb6d374e">4. Effective core potentials (ecp group)</a>
|
<li><a href="#org01e3766">4. Effective core potentials (ecp group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8e56c0d">4.1. Example</a></li>
|
<li><a href="#org818528a">4.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga5f2098">5. Basis set (basis group)</a>
|
<li><a href="#orgbdc1f28">5. Basis set (basis group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org95270df">5.1. Example</a></li>
|
<li><a href="#orgef9f686">5.1. Example</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7df0aa7">6. Atomic orbitals (ao group)</a>
|
<li><a href="#orgabfe385">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="#org3d8d144">7. Molecular orbitals (mo group)</a>
|
<li><a href="#org99c8812">7. Molecular orbitals (mo group)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org078333c">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
<li><a href="#org88943bf">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||||
<li><a href="#org66bf651">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
<li><a href="#orgc70a220">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0b4b5ad">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
<li><a href="#org3845f5b">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
|
||||||
<li><a href="#org71500ab">9. Reduced density matrices (rdm group)</a></li>
|
<li><a href="#org1b5d552">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-org1815fc4" class="outline-2">
|
<div id="outline-container-orgbb68568" class="outline-2">
|
||||||
<h2 id="org1815fc4"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
<h2 id="orgbb68568"><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="org926a548" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0a8616d" 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-orgf6bf34b" class="outline-2">
|
<div id="outline-container-org80a3720" class="outline-2">
|
||||||
<h2 id="orgf6bf34b"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
<h2 id="org80a3720"><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="orgad512a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9722ad5" 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-org7c2ba42" class="outline-2">
|
<div id="outline-container-org9d693f4" class="outline-2">
|
||||||
<h2 id="org7c2ba42"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
<h2 id="org9d693f4"><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="orgbb02f85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8992cc8" 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-orgb6d374e" class="outline-2">
|
<div id="outline-container-org01e3766" class="outline-2">
|
||||||
<h2 id="orgb6d374e"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
<h2 id="org01e3766"><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="org7cb59ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org41040bd" 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-org8e56c0d" class="outline-3">
|
<div id="outline-container-org818528a" class="outline-3">
|
||||||
<h3 id="org8e56c0d"><span class="section-number-3">4.1</span> Example</h3>
|
<h3 id="org818528a"><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-orga5f2098" class="outline-2">
|
<div id="outline-container-orgbdc1f28" class="outline-2">
|
||||||
<h2 id="orga5f2098"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
<h2 id="orgbdc1f28"><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="orgf49d33e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0c72ed6" 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-org95270df" class="outline-3">
|
<div id="outline-container-orgef9f686" class="outline-3">
|
||||||
<h3 id="org95270df"><span class="section-number-3">5.1</span> Example</h3>
|
<h3 id="orgef9f686"><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-org7df0aa7" class="outline-2">
|
<div id="outline-container-orgabfe385" class="outline-2">
|
||||||
<h2 id="org7df0aa7"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
<h2 id="orgabfe385"><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="#orga5f2098">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
the <a href="#orgbdc1f28">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="org46e3da2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org04c98ba" 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-org3c7a8f8" class="outline-3">
|
<div id="outline-container-org42e54eb" class="outline-3">
|
||||||
<h3 id="ao_one_e"><a id="org3c7a8f8"></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="org42e54eb"></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="orgce26774" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org35b7a0b" 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-orgbe9c219" class="outline-3">
|
<div id="outline-container-org7503e1f" class="outline-3">
|
||||||
<h3 id="ao_two_e"><a id="orgbe9c219"></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="org7503e1f"></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="org48bb774" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4183704" 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-org3d8d144" class="outline-2">
|
<div id="outline-container-org99c8812" class="outline-2">
|
||||||
<h2 id="org3d8d144"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
<h2 id="org99c8812"><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="orgcdf0cc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5b6b356" 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-org078333c" class="outline-3">
|
<div id="outline-container-org88943bf" class="outline-3">
|
||||||
<h3 id="org078333c"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
<h3 id="org88943bf"><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="org61f73f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org96381ab" 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-org66bf651" class="outline-3">
|
<div id="outline-container-orgc70a220" class="outline-3">
|
||||||
<h3 id="org66bf651"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
<h3 id="orgc70a220"><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="org7066b59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org046a3d2" 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-org0b4b5ad" class="outline-2">
|
<div id="outline-container-org3845f5b" class="outline-2">
|
||||||
<h2 id="org0b4b5ad"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
<h2 id="org3845f5b"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org71500ab" class="outline-2">
|
<div id="outline-container-org1b5d552" class="outline-2">
|
||||||
<h2 id="org71500ab"><span class="section-number-2">9</span> Reduced density matrices (rdm group)</h2>
|
<h2 id="org1b5d552"><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="orgfb09daf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9b93ec3" 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: 2022-01-05 Wed 12:58</p>
|
<p class="date">Created: 2022-01-07 Fri 07:58</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