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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-10-04 Tue 15:30 -->
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<!-- 2022-10-06 Thu 13:35 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>TREXIO source code documentation</title>
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||||
@ -347,7 +347,7 @@ and bug reports should be submitted at
|
||||
</div>
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||||
<div id="postamble" class="status">
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||||
<p class="author">Author: TREX-CoE</p>
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||||
<p class="date">Created: 2022-10-04 Tue 15:30</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 13:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
|
||||
</body>
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||||
|
||||
@ -3,7 +3,7 @@
|
||||
"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">
|
||||
<head>
|
||||
<!-- 2022-10-04 Tue 15:30 -->
|
||||
<!-- 2022-10-06 Thu 13:35 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Examples</title>
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||||
@ -333,31 +333,31 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
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<li><a href="#org42c7818">1. Accessing sparse quantities (integrals)</a>
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<li><a href="#org59d1e48">1. Accessing sparse quantities (integrals)</a>
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||||
<ul>
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||||
<li><a href="#org1417273">1.1. Fortran</a>
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||||
<li><a href="#org7730943">1.1. Fortran</a>
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||||
<ul>
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||||
<li><a href="#org6104921">1.1.1. Declare Temporary variables</a></li>
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||||
<li><a href="#org0df0850">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="#org619ac0c">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org69319d5">1.1.4. Read the number of molecular orbitals</a></li>
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||||
<li><a href="#orga63b271">1.1.5. Allocate memory</a></li>
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<li><a href="#orgf917f8a">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#org5a2eff4">1.1.7. Read two-electron quantities</a>
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<li><a href="#org7aa71a5">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#org2876687">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="#org76ecf7f">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org5d1651f">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org4dc7a33">1.1.5. Allocate memory</a></li>
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<li><a href="#org603fe9d">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#orge091f5d">1.1.7. Read two-electron quantities</a>
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<ul>
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<li><a href="#orgacd65fb">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org0445f9e">1.1.7.2. Reduced density matrix</a></li>
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<li><a href="#org48e5b8a">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org75da222">1.1.7.2. Reduced density matrix</a></li>
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</ul>
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</li>
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<li><a href="#org1b2bcd8">1.1.8. Compute the energy</a></li>
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<li><a href="#orgf7d2f17">1.1.9. Terminate</a></li>
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<li><a href="#orgd6ddd82">1.1.8. Compute the energy</a></li>
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<li><a href="#orgd5fecc9">1.1.9. Terminate</a></li>
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</ul>
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</li>
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</ul>
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</li>
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<li><a href="#org8088931">2. Reading determinants</a>
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<li><a href="#org551626c">2. Reading determinants</a>
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<ul>
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<li><a href="#orgff97007">2.1. Fortran</a></li>
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<li><a href="#org3806827">2.1. Fortran</a></li>
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</ul>
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||||
</li>
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</ul>
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@ -365,12 +365,12 @@ for the JavaScript code in this tag.
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</div>
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||||
<div id="outline-container-org42c7818" class="outline-2">
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<h2 id="org42c7818"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
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||||
<div id="outline-container-org59d1e48" class="outline-2">
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||||
<h2 id="org59d1e48"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
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<div class="outline-text-2" id="text-1">
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||||
</div>
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||||
<div id="outline-container-org1417273" class="outline-3">
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<h3 id="org1417273"><span class="section-number-3">1.1</span> Fortran</h3>
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<div id="outline-container-org7730943" class="outline-3">
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||||
<h3 id="org7730943"><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="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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@ -416,8 +416,8 @@ One needs to read from the TREXIO file:
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</div>
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</div>
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<div id="outline-container-org6104921" class="outline-4">
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<h4 id="org6104921"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
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<div id="outline-container-org7aa71a5" class="outline-4">
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<h4 id="org7aa71a5"><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="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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@ -432,8 +432,8 @@ One needs to read from the TREXIO file:
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</div>
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</div>
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<div id="outline-container-org0df0850" class="outline-4">
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<h4 id="org0df0850"><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 id="outline-container-org2876687" class="outline-4">
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<h4 id="org2876687"><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="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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@ -449,8 +449,8 @@ 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-org619ac0c" class="outline-4">
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<h4 id="org619ac0c"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
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<div id="outline-container-org76ecf7f" class="outline-4">
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<h4 id="org76ecf7f"><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="org-src-container">
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||||
<pre class="src src-f90">rc = trexio_read_nucleus_repulsion(f, E_nn)
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@ -464,8 +464,8 @@ 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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||||
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||||
<div id="outline-container-org69319d5" class="outline-4">
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||||
<h4 id="org69319d5"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
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<div id="outline-container-org5d1651f" class="outline-4">
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<h4 id="org5d1651f"><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="org-src-container">
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||||
<pre class="src src-f90">rc = trexio_read_mo_num(f, n)
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@ -479,8 +479,8 @@ 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-orga63b271" class="outline-4">
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||||
<h4 id="orga63b271"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
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<div id="outline-container-org4dc7a33" class="outline-4">
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||||
<h4 id="org4dc7a33"><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="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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@ -492,8 +492,8 @@ W(:,:,:,:) = 0.d0
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</div>
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</div>
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<div id="outline-container-orgf917f8a" class="outline-4">
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<h4 id="orgf917f8a"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
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<div id="outline-container-org603fe9d" class="outline-4">
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<h4 id="org603fe9d"><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="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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@ -525,8 +525,8 @@ 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-org5a2eff4" class="outline-4">
|
||||
<h4 id="org5a2eff4"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
|
||||
<div id="outline-container-orge091f5d" class="outline-4">
|
||||
<h4 id="orge091f5d"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
|
||||
<div class="outline-text-4" id="text-1-1-7">
|
||||
<p>
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||||
Reading is done with OpenMP. Each thread reads its own buffer, and
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@ -542,8 +542,8 @@ to be protected in the critical section when modified.
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||||
</p>
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||||
</div>
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<div id="outline-container-orgacd65fb" class="outline-5">
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||||
<h5 id="orgacd65fb"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
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||||
<div id="outline-container-org48e5b8a" class="outline-5">
|
||||
<h5 id="org48e5b8a"><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">
|
||||
<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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@ -592,8 +592,8 @@ icount = BUFSIZE
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</div>
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||||
</div>
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||||
<div id="outline-container-org0445f9e" class="outline-5">
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||||
<h5 id="org0445f9e"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
|
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<div id="outline-container-org75da222" class="outline-5">
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||||
<h5 id="org75da222"><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="org-src-container">
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<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
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@ -637,8 +637,8 @@ icount = bufsize
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</div>
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</div>
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<div id="outline-container-org1b2bcd8" class="outline-4">
|
||||
<h4 id="org1b2bcd8"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
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<div id="outline-container-orgd6ddd82" class="outline-4">
|
||||
<h4 id="orgd6ddd82"><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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<p>
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When the orbitals are real, we can use
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@ -684,8 +684,8 @@ E = E + E_nn
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</div>
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</div>
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<div id="outline-container-orgf7d2f17" class="outline-4">
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<h4 id="orgf7d2f17"><span class="section-number-4">1.1.9</span> Terminate</h4>
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<div id="outline-container-orgd5fecc9" class="outline-4">
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<h4 id="orgd5fecc9"><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="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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@ -699,12 +699,12 @@ E = E + E_nn
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</div>
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<div id="outline-container-org8088931" class="outline-2">
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<h2 id="org8088931"><span class="section-number-2">2</span> Reading determinants</h2>
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<div id="outline-container-org551626c" class="outline-2">
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<h2 id="org551626c"><span class="section-number-2">2</span> Reading determinants</h2>
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<div class="outline-text-2" id="text-2">
|
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</div>
|
||||
<div id="outline-container-orgff97007" class="outline-3">
|
||||
<h3 id="orgff97007"><span class="section-number-3">2.1</span> Fortran</h3>
|
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<div id="outline-container-org3806827" class="outline-3">
|
||||
<h3 id="org3806827"><span class="section-number-3">2.1</span> Fortran</h3>
|
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<div class="outline-text-3" id="text-2-1">
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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;">test</span>
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@ -783,7 +783,7 @@ end
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||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-10-04 Tue 15:30</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 13:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-04 Tue 15:30 -->
|
||||
<!-- 2022-10-06 Thu 13:35 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO source code documentation</title>
|
||||
@ -347,7 +347,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-10-04 Tue 15:30</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 13:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
1576
templator_front.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
|
||||
<!-- 2022-10-04 Tue 15:30 -->
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||||
<!-- 2022-10-06 Thu 13:35 -->
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||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>HDF5 back end</title>
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@ -311,24 +311,25 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1e1f226">1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgb00a10b">2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org1f5ce89">3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org6e34dc9">4. Template for HDF5 has a group</a></li>
|
||||
<li><a href="#orgacb9979">5. Template for HDF5 has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org5cf4476">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
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<li><a href="#orgbf16202">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
|
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<li><a href="#org0c72410">8. Template for HDF5 has/read/write a dataset of strings</a></li>
|
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<li><a href="#org01fd1b8">9. Template for HDF5 has/read/write a string attribute</a></li>
|
||||
<li><a href="#org0a14af1">10. Template for HDF5 delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org6cff039">11. Source code for the determinant part</a></li>
|
||||
<li><a href="#orgdb62ea5">12. Helper functions</a></li>
|
||||
<li><a href="#org246ffdc">1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org8317b02">2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org460ee6c">3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org355e79b">4. Template for HDF5 has a group</a></li>
|
||||
<li><a href="#org0d92dcf">5. Template for HDF5 has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#orgc550ebf">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org84f42be">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
|
||||
<li><a href="#org3d27d6c">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
|
||||
<li><a href="#orgf8e608d">9. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org4422d26">10. Template for HDF5 has/read/write a string attribute</a></li>
|
||||
<li><a href="#orge759da6">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org98c9a70">12. Source code for the determinant part</a></li>
|
||||
<li><a href="#org8bc4db2">13. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e1f226" class="outline-2">
|
||||
<h2 id="org1e1f226"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
|
||||
<div id="outline-container-org246ffdc" class="outline-2">
|
||||
<h2 id="org246ffdc"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> $GROUP$_GROUP_NAME <span style="color: #8b2252;">"$group$"</span>
|
||||
@ -340,8 +341,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb00a10b" class="outline-2">
|
||||
<h2 id="orgb00a10b"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
|
||||
<div id="outline-container-org8317b02" class="outline-2">
|
||||
<h2 id="org8317b02"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
||||
@ -361,8 +362,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f5ce89" class="outline-2">
|
||||
<h2 id="org1f5ce89"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
|
||||
<div id="outline-container-org460ee6c" class="outline-2">
|
||||
<h2 id="org460ee6c"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -482,8 +483,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e34dc9" class="outline-2">
|
||||
<h2 id="org6e34dc9"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
|
||||
<div id="outline-container-org355e79b" class="outline-2">
|
||||
<h2 id="org355e79b"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -513,8 +514,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb9979" class="outline-2">
|
||||
<h2 id="orgacb9979"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
|
||||
<div id="outline-container-org0d92dcf" class="outline-2">
|
||||
<h2 id="org0d92dcf"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -618,8 +619,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cf4476" class="outline-2">
|
||||
<h2 id="org5cf4476"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
|
||||
<div id="outline-container-orgc550ebf" class="outline-2">
|
||||
<h2 id="orgc550ebf"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -753,8 +754,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf16202" class="outline-2">
|
||||
<h2 id="orgbf16202"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
|
||||
<div id="outline-container-org84f42be" class="outline-2">
|
||||
<h2 id="org84f42be"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
|
||||
@ -957,9 +958,145 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c72410" class="outline-2">
|
||||
<h2 id="org0c72410"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of strings</h2>
|
||||
<div id="outline-container-org3d27d6c" class="outline-2">
|
||||
<h2 id="org3d27d6c"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of buffered vectors</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<p>
|
||||
Chunked I/O in HDF5 for <code>buffered</code> data.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_hdf5_read_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">eof_read_size</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dset</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (eof_read_size == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
<span style="color: #a020f0;">if</span> (dset == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_6;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_name</span>[256] = <span style="color: #8b2252;">"$group_dset$"</span>;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">offset</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) offset_file};
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">count</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) dims[0]};
|
||||
|
||||
/* <span style="color: #b22222;">Attempt to read values (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END)</span>
|
||||
<span style="color: #b22222;"> 0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).</span>*/
|
||||
<span style="color: #a020f0;">return</span> trexio_hdf5_open_read_dset_sparse(f->$group$_group, dset_name, 1, offset, count, eof_read_size, 0, dset);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_hdf5_write_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">dset</span>)
|
||||
{
|
||||
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (dset == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_name</span>[256] = <span style="color: #8b2252;">"$group_dset$"</span>;
|
||||
|
||||
<span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
|
||||
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">dtype</span> = H5T_NATIVE_DOUBLE;
|
||||
|
||||
/* <span style="color: #b22222;">Arrays of chunk dims that will be used for chunking the dataset </span>*/
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">chunk_dims</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) dims[0]};
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc_write</span> = TREXIO_FAILURE;
|
||||
/* <span style="color: #b22222;">NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! </span>*/
|
||||
<span style="color: #a020f0;">if</span> ( H5LTfind_dataset(f->$group$_group, dset_name) != 1 ) {
|
||||
/* <span style="color: #b22222;">If the file does not exist -> create it and write </span>*/
|
||||
|
||||
/* <span style="color: #b22222;">Create chunked dataset with dtype datatype and write indices into it </span>*/
|
||||
rc_write = trexio_hdf5_create_write_dset_sparse(f->$group$_group, dset_name, dtype, chunk_dims, dset);
|
||||
<span style="color: #a020f0;">if</span> (rc_write != TREXIO_SUCCESS) <span style="color: #a020f0;">return</span> rc_write;
|
||||
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
/* <span style="color: #b22222;">If the file exists -> open it and write </span>*/
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">offset_data</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) offset_file};
|
||||
|
||||
/* <span style="color: #b22222;">Create chunked dataset with dtype datatype and write indices into it </span>*/
|
||||
rc_write = trexio_hdf5_open_write_dset_sparse(f->$group$_group, dset_name, dtype, chunk_dims, offset_data, dset);
|
||||
<span style="color: #a020f0;">if</span> (rc_write != TREXIO_SUCCESS) <span style="color: #a020f0;">return</span> rc_write;
|
||||
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_hdf5_read_$group_dset$_size</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">size_max</span>)
|
||||
{
|
||||
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (size_max == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_2;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_name</span>[256] = <span style="color: #8b2252;">"$group_dset$"</span>;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
|
||||
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">dset_id</span> = H5Dopen(f->$group$_group, dset_name, H5P_DEFAULT);
|
||||
<span style="color: #a020f0;">if</span> (dset_id <= 0) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
|
||||
|
||||
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">fspace_id</span> = H5Dget_space(dset_id);
|
||||
<span style="color: #a020f0;">if</span> (fspace_id < 0) {
|
||||
H5Dclose(dset_id);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
|
||||
}
|
||||
|
||||
// <span style="color: #b22222;">allocate space for the dimensions to be read</span>
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">ddims</span>[1] = {0};
|
||||
|
||||
// <span style="color: #b22222;">get the rank and dimensions of the dataset</span>
|
||||
H5Sget_simple_extent_dims(fspace_id, ddims, <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
H5Dclose(dset_id);
|
||||
H5Sclose(fspace_id);
|
||||
|
||||
*size_max = (<span style="color: #228b22;">int64_t</span>) ddims[0];
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_hdf5_has_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
|
||||
<span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
<span style="color: #a020f0;">if</span> (f->$group$_group == (<span style="color: #228b22;">hsize_t</span>) 0) <span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_name</span>[256] = <span style="color: #8b2252;">"$group_dset$"</span>;
|
||||
|
||||
<span style="color: #228b22;">herr_t</span> <span style="color: #a0522d;">status</span> = H5LTfind_dataset(f->$group$_group, dset_name);
|
||||
/* <span style="color: #b22222;">H5LTfind_dataset returns 1 if dataset exists, 0 otherwise </span>*/
|
||||
<span style="color: #a020f0;">if</span> (status == 1){
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
} <span style="color: #a020f0;">else</span> <span style="color: #a020f0;">if</span> (status == 0) {
|
||||
<span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8e608d" class="outline-2">
|
||||
<h2 id="orgf8e608d"><span class="section-number-2">9</span> Template for HDF5 has/read/write a dataset of strings</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_hdf5_read_$group_dset$</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, <span style="color: #228b22;">char</span>* <span style="color: #a020f0;">const</span> $group_dset$, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">max_str_len</span>)
|
||||
@ -1156,9 +1293,9 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01fd1b8" class="outline-2">
|
||||
<h2 id="org01fd1b8"><span class="section-number-2">9</span> Template for HDF5 has/read/write a string attribute</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<div id="outline-container-org4422d26" class="outline-2">
|
||||
<h2 id="org4422d26"><span class="section-number-2">10</span> Template for HDF5 has/read/write a string attribute</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_hdf5_read_$group_str$</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, <span style="color: #228b22;">char</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">str</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">max_str_len</span>)
|
||||
@ -1284,9 +1421,9 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0a14af1" class="outline-2">
|
||||
<h2 id="org0a14af1"><span class="section-number-2">10</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<div id="outline-container-orge759da6" class="outline-2">
|
||||
<h2 id="orge759da6"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<p>
|
||||
<b><b>Note:</b></b> in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected
|
||||
and the associated memory was not necessarily freed (see <a href="https://stackoverflow.com/questions/1124994/removing-data-from-a-hdf5-file">this StackOverflow discussion</a> for example).
|
||||
@ -1325,9 +1462,9 @@ Thus, any corrupted/lost file space will remain in the first file. The use of <c
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cff039" class="outline-2">
|
||||
<h2 id="org6cff039"><span class="section-number-2">11</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<div id="outline-container-org98c9a70" class="outline-2">
|
||||
<h2 id="org98c9a70"><span class="section-number-2">12</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<p>
|
||||
Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled.
|
||||
Chunks are used to read/write the data to prevent memory overflow. Chunks have a given <code>int64_t dims[0]*dims[1]</code>.
|
||||
@ -1357,37 +1494,6 @@ Size specifies the number of data items (e.g. determinants) to process.
|
||||
<span style="color: #b22222;"> 0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).</span>*/
|
||||
<span style="color: #a020f0;">return</span> trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_det_name, (<span style="color: #228b22;">uint32_t</span>) dims[1], offset, count, eof_read_size, 0, list);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_hdf5_read_determinant_coefficient</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">eof_read_size</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">coeff</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (eof_read_size == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
<span style="color: #a020f0;">if</span> (coeff == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_6;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_coeff_name</span>[128];
|
||||
memset(dset_coeff_name, 0, <span style="color: #a020f0;">sizeof</span>(dset_coeff_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient_state_%"</span> PRId32, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient"</span>, 24);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">offset</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) offset_file};
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">count</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) dims[0]};
|
||||
|
||||
/* <span style="color: #b22222;">Attempt to read determinants (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END)</span>
|
||||
<span style="color: #b22222;"> 0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).</span>*/
|
||||
<span style="color: #a020f0;">return</span> trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_coeff_name, 1, offset, count, eof_read_size, 0, coeff);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -1434,97 +1540,6 @@ Size specifies the number of data items (e.g. determinants) to process.
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_hdf5_write_determinant_coefficient</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coeff</span>)
|
||||
{
|
||||
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (coeff == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_coeff_name</span>[128];
|
||||
memset(dset_coeff_name, 0, <span style="color: #a020f0;">sizeof</span>(dset_coeff_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient_state_%"</span> PRId32, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient"</span>, 24);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
|
||||
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">det_dtype</span> = H5T_NATIVE_DOUBLE;
|
||||
|
||||
/* <span style="color: #b22222;">Arrays of chunk dims that will be used for chunking the dataset </span>*/
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">chunk_dims</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) dims[0]};
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc_write</span> = TREXIO_FAILURE;
|
||||
/* <span style="color: #b22222;">NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! </span>*/
|
||||
<span style="color: #a020f0;">if</span> ( H5LTfind_dataset(f->determinant_group, dset_coeff_name) != 1 ) {
|
||||
/* <span style="color: #b22222;">If the file does not exist -> create it and write </span>*/
|
||||
|
||||
/* <span style="color: #b22222;">Create chunked dataset with det_dtype datatype and write indices into it </span>*/
|
||||
rc_write = trexio_hdf5_create_write_dset_sparse(f->determinant_group, dset_coeff_name, det_dtype, chunk_dims, coeff);
|
||||
<span style="color: #a020f0;">if</span> (rc_write != TREXIO_SUCCESS) <span style="color: #a020f0;">return</span> rc_write;
|
||||
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
/* <span style="color: #b22222;">If the file exists -> open it and write </span>*/
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">offset_data</span>[1] = {(<span style="color: #228b22;">hsize_t</span>) offset_file};
|
||||
|
||||
/* <span style="color: #b22222;">Create chunked dataset with det_dtype datatype and write indices into it </span>*/
|
||||
rc_write = trexio_hdf5_open_write_dset_sparse(f->determinant_group, dset_coeff_name, det_dtype, chunk_dims, offset_data, coeff);
|
||||
<span style="color: #a020f0;">if</span> (rc_write != TREXIO_SUCCESS) <span style="color: #a020f0;">return</span> rc_write;
|
||||
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_hdf5_read_determinant_coefficient_size</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">size_max</span>)
|
||||
{
|
||||
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (size_max == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_2;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_coeff_name</span>[128];
|
||||
memset(dset_coeff_name, 0, <span style="color: #a020f0;">sizeof</span>(dset_coeff_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient_state_%"</span> PRId32, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient"</span>, 24);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
|
||||
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">dset_id</span> = H5Dopen(f->determinant_group, dset_coeff_name, H5P_DEFAULT);
|
||||
<span style="color: #a020f0;">if</span> (dset_id <= 0) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
|
||||
|
||||
<span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">fspace_id</span> = H5Dget_space(dset_id);
|
||||
<span style="color: #a020f0;">if</span> (fspace_id < 0) {
|
||||
H5Dclose(dset_id);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_INVALID_ID;
|
||||
}
|
||||
|
||||
// <span style="color: #b22222;">allocate space for the dimensions to be read</span>
|
||||
<span style="color: #228b22;">hsize_t</span> <span style="color: #a0522d;">ddims</span>[1] = {0};
|
||||
|
||||
// <span style="color: #b22222;">get the rank and dimensions of the dataset</span>
|
||||
H5Sget_simple_extent_dims(fspace_id, ddims, <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
H5Dclose(dset_id);
|
||||
H5Sclose(fspace_id);
|
||||
|
||||
*size_max = (<span style="color: #228b22;">int64_t</span>) ddims[0];
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -1546,42 +1561,14 @@ Size specifies the number of data items (e.g. determinants) to process.
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_hdf5_has_determinant_coefficient</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
|
||||
<span style="color: #228b22;">trexio_hdf5_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #228b22;">trexio_hdf5_t</span>*) file;
|
||||
<span style="color: #a020f0;">if</span> (f->determinant_group == (<span style="color: #228b22;">hsize_t</span>) 0) <span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">dset_coeff_name</span>[128];
|
||||
memset(dset_coeff_name, 0, <span style="color: #a020f0;">sizeof</span>(dset_coeff_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient_state_%"</span> PRId32, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(dset_coeff_name, <span style="color: #8b2252;">"determinant_coefficient"</span>, 24);
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">herr_t</span> <span style="color: #a0522d;">status</span> = H5LTfind_dataset(f->determinant_group, dset_coeff_name);
|
||||
/* <span style="color: #b22222;">H5LTfind_dataset returns 1 if dataset exists, 0 otherwise </span>*/
|
||||
<span style="color: #a020f0;">if</span> (status == 1){
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
} <span style="color: #a020f0;">else</span> <span style="color: #a020f0;">if</span> (status == 0) {
|
||||
<span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb62ea5" class="outline-2">
|
||||
<h2 id="orgdb62ea5"><span class="section-number-2">12</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<div id="outline-container-org8bc4db2" class="outline-2">
|
||||
<h2 id="org8bc4db2"><span class="section-number-2">13</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_hdf5_create_write_dset_sparse</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">hid_t</span> <span style="color: #a0522d;">group_id</span>,
|
||||
@ -1843,7 +1830,7 @@ Size specifies the number of data items (e.g. determinants) to process.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-10-04 Tue 15:30</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 13:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-04 Tue 15:30 -->
|
||||
<!-- 2022-10-06 Thu 13:35 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TEXT back end</title>
|
||||
@ -311,22 +311,23 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9d62113">1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#orgb74cc83">2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org789af86">3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org39c9237">4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org023e4a5">5. Flush function (templated part)</a></li>
|
||||
<li><a href="#orgc580483">6. Template for text read a group</a></li>
|
||||
<li><a href="#orgc8936b4">7. Template for text has a group</a></li>
|
||||
<li><a href="#org4f6762c">8. Template for text flush a group</a></li>
|
||||
<li><a href="#org086a039">9. Template for text free memory</a></li>
|
||||
<li><a href="#orge565e65">10. Template for has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#orga0d282a">11. Template for has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org31593bd">12. Template for has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orgb84cebd">13. Template for has/read/write a string attribute</a></li>
|
||||
<li><a href="#org9bca428">14. Template for has/read/write the dataset of sparse data</a></li>
|
||||
<li><a href="#orgb8dbd9a">15. Template for text delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#orgeb697cc">16. Source code for the determinant part</a></li>
|
||||
<li><a href="#org78bd9f1">1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#orgd8c09cf">2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org44fd165">3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org214c263">4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org436e771">5. Flush function (templated part)</a></li>
|
||||
<li><a href="#orgb7d31b8">6. Template for text read a group</a></li>
|
||||
<li><a href="#org79f1647">7. Template for text has a group</a></li>
|
||||
<li><a href="#org219178b">8. Template for text flush a group</a></li>
|
||||
<li><a href="#orgf2232d0">9. Template for text free memory</a></li>
|
||||
<li><a href="#org7034821">10. Template for has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org8a2f19d">11. Template for has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org4cd23dc">12. Template for has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orge0f79f8">13. Template for has/read/write a string attribute</a></li>
|
||||
<li><a href="#orgf66c25c">14. Template for has/read/write the dataset of sparse data</a></li>
|
||||
<li><a href="#orgad47a68">15. Template for has/read/write a buffered vector</a></li>
|
||||
<li><a href="#org21b9574">16. Template for text delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#orgf02d803">17. Source code for the determinant part</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -348,8 +349,8 @@ directory.
|
||||
The file is written when closed, or when the flush function is called.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org9d62113" class="outline-2">
|
||||
<h2 id="org9d62113"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
|
||||
<div id="outline-container-org78bd9f1" class="outline-2">
|
||||
<h2 id="org78bd9f1"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
|
||||
@ -368,8 +369,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb74cc83" class="outline-2">
|
||||
<h2 id="orgb74cc83"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
|
||||
<div id="outline-container-orgd8c09cf" class="outline-2">
|
||||
<h2 id="orgd8c09cf"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Polymorphism of the <code>trexio_t</code> type is handled by ensuring that the
|
||||
@ -389,8 +390,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org789af86" class="outline-2">
|
||||
<h2 id="org789af86"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
|
||||
<div id="outline-container-org44fd165" class="outline-2">
|
||||
<h2 id="org44fd165"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span>
|
||||
@ -557,8 +558,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39c9237" class="outline-2">
|
||||
<h2 id="org39c9237"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
|
||||
<div id="outline-container-org214c263" class="outline-2">
|
||||
<h2 id="org214c263"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -580,8 +581,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org023e4a5" class="outline-2">
|
||||
<h2 id="org023e4a5"><span class="section-number-2">5</span> Flush function (templated part)</h2>
|
||||
<div id="outline-container-org436e771" class="outline-2">
|
||||
<h2 id="org436e771"><span class="section-number-2">5</span> Flush function (templated part)</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -604,8 +605,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc580483" class="outline-2">
|
||||
<h2 id="orgc580483"><span class="section-number-2">6</span> Template for text read a group</h2>
|
||||
<div id="outline-container-orgb7d31b8" class="outline-2">
|
||||
<h2 id="orgb7d31b8"><span class="section-number-2">6</span> Template for text read a group</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">$group$_t*
|
||||
@ -831,8 +832,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8936b4" class="outline-2">
|
||||
<h2 id="orgc8936b4"><span class="section-number-2">7</span> Template for text has a group</h2>
|
||||
<div id="outline-container-org79f1647" class="outline-2">
|
||||
<h2 id="org79f1647"><span class="section-number-2">7</span> Template for text has a group</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -872,8 +873,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f6762c" class="outline-2">
|
||||
<h2 id="org4f6762c"><span class="section-number-2">8</span> Template for text flush a group</h2>
|
||||
<div id="outline-container-org219178b" class="outline-2">
|
||||
<h2 id="org219178b"><span class="section-number-2">8</span> Template for text flush a group</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -937,8 +938,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org086a039" class="outline-2">
|
||||
<h2 id="org086a039"><span class="section-number-2">9</span> Template for text free memory</h2>
|
||||
<div id="outline-container-orgf2232d0" class="outline-2">
|
||||
<h2 id="orgf2232d0"><span class="section-number-2">9</span> Template for text free memory</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<p>
|
||||
Memory is allocated when reading. The following function frees memory.
|
||||
@ -1007,8 +1008,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge565e65" class="outline-2">
|
||||
<h2 id="orge565e65"><span class="section-number-2">10</span> Template for has/read/write a numerical attribute</h2>
|
||||
<div id="outline-container-org7034821" class="outline-2">
|
||||
<h2 id="org7034821"><span class="section-number-2">10</span> Template for has/read/write a numerical attribute</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1071,8 +1072,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0d282a" class="outline-2">
|
||||
<h2 id="orga0d282a"><span class="section-number-2">11</span> Template for has/read/write a dataset of numerical data</h2>
|
||||
<div id="outline-container-org8a2f19d" class="outline-2">
|
||||
<h2 id="org8a2f19d"><span class="section-number-2">11</span> Template for has/read/write a dataset of numerical data</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<p>
|
||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||
@ -1168,8 +1169,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org31593bd" class="outline-2">
|
||||
<h2 id="org31593bd"><span class="section-number-2">12</span> Template for has/read/write a dataset of strings</h2>
|
||||
<div id="outline-container-org4cd23dc" class="outline-2">
|
||||
<h2 id="org4cd23dc"><span class="section-number-2">12</span> Template for has/read/write a dataset of strings</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<p>
|
||||
The <code>group_dset</code> array is assumed allocated with the appropriate size.
|
||||
@ -1270,8 +1271,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb84cebd" class="outline-2">
|
||||
<h2 id="orgb84cebd"><span class="section-number-2">13</span> Template for has/read/write a string attribute</h2>
|
||||
<div id="outline-container-orge0f79f8" class="outline-2">
|
||||
<h2 id="orge0f79f8"><span class="section-number-2">13</span> Template for has/read/write a string attribute</h2>
|
||||
<div class="outline-text-2" id="text-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1345,8 +1346,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9bca428" class="outline-2">
|
||||
<h2 id="org9bca428"><span class="section-number-2">14</span> Template for has/read/write the dataset of sparse data</h2>
|
||||
<div id="outline-container-orgf66c25c" class="outline-2">
|
||||
<h2 id="orgf66c25c"><span class="section-number-2">14</span> Template for has/read/write the dataset of sparse data</h2>
|
||||
<div class="outline-text-2" id="text-14">
|
||||
<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
|
||||
@ -1636,9 +1637,240 @@ User provides indices and values of the sparse array as two separate variables.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8dbd9a" class="outline-2">
|
||||
<h2 id="orgb8dbd9a"><span class="section-number-2">15</span> Template for text delete a group (UNSAFE mode)</h2>
|
||||
<div id="outline-container-orgad47a68" class="outline-2">
|
||||
<h2 id="orgad47a68"><span class="section-number-2">15</span> Template for has/read/write a buffered vector</h2>
|
||||
<div class="outline-text-2" id="text-15">
|
||||
<p>
|
||||
Each array is stored in a separate <code>.txt</code> file due to the fact that buffered I/O has to be decoupled
|
||||
from conventional write/read/flush behaviour of the TEXT back end. Chunks are used to read/write the data
|
||||
to prevent memory overflow. Chunks have a given <code>int64_t size</code>.
|
||||
Size specifies the number of vector elements to be written.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_read_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">eof_read_size</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dset</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (eof_read_size == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
<span style="color: #a020f0;">if</span> (dset == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_6;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_name</span>[256] = <span style="color: #8b2252;">"/$group_dset$.txt"</span>;
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, file_name, TREXIO_MAX_FILENAME_LENGTH - <span style="color: #a020f0;">sizeof</span>(file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads </span>*/
|
||||
<span style="color: #228b22;">FILE</span>* <span style="color: #a0522d;">f</span> = fopen(file_full_path, <span style="color: #8b2252;">"r"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Specify the line length in order to offset properly.</span>
|
||||
<span style="color: #b22222;"> Each double value 24 elements + one newline char.</span>
|
||||
<span style="color: #b22222;"> </span>*/
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">line_length</span> = 25UL;
|
||||
|
||||
/* <span style="color: #b22222;">Offset in the file according to the provided value of offset_file and optimal line_length </span>*/
|
||||
fseek(f, (<span style="color: #228b22;">long</span>) <span style="color: #228b22;">offset_file</span> * <span style="color: #a0522d;">line_length</span>, <span style="color: #a0522d;">SEEK_SET</span>);
|
||||
|
||||
/* <span style="color: #b22222;">Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF </span>*/
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">buffer</span>[64];
|
||||
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">buf_size</span> = <span style="color: #a020f0;">sizeof</span>(buffer);
|
||||
/* <span style="color: #b22222;">Counter for number of elements beind processed </span>*/
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">count</span> = 0UL;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0UL; i < dims[0]; ++i) {
|
||||
|
||||
memset(buffer, 0, buf_size);
|
||||
<span style="color: #a020f0;">if</span> (fgets(buffer, buf_size-1, f) == <span style="color: #008b8b;">NULL</span>){
|
||||
|
||||
fclose(f);
|
||||
*eof_read_size = count;
|
||||
<span style="color: #a020f0;">return</span> TREXIO_END;
|
||||
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
|
||||
rc = sscanf(buffer, <span style="color: #8b2252;">"%lf"</span>, dset + i);
|
||||
<span style="color: #a020f0;">if</span> (rc <= 0) {
|
||||
fclose(f);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
count += 1UL;
|
||||
|
||||
}
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_text_read_$group_dset$_size</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">size_max</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (size_max == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_2;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_name</span>[256] = <span style="color: #8b2252;">"/$group_dset$.txt.size"</span>;
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, file_name, TREXIO_MAX_FILENAME_LENGTH - <span style="color: #a020f0;">sizeof</span>(file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads </span>*/
|
||||
<span style="color: #228b22;">FILE</span>* <span style="color: #a0522d;">f</span> = fopen(file_full_path, <span style="color: #8b2252;">"r"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF </span>*/
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_item</span>, <span style="color: #a0522d;">size_accum</span>=0L;
|
||||
|
||||
/* <span style="color: #b22222;">Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! </span>*/
|
||||
<span style="color: #a020f0;">while</span>(fscanf(f, <span style="color: #8b2252;">"%"</span> SCNd64, &size_item) != EOF) {
|
||||
/* <span style="color: #b22222;">Check that summation will not overflow the int64_t value </span>*/
|
||||
<span style="color: #a020f0;">if</span> (INT64_MAX - size_accum > size_item) {
|
||||
size_accum += size_item;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
fclose(f);
|
||||
*size_max = -1L;
|
||||
<span style="color: #a020f0;">return</span> TREXIO_INT_SIZE_OVERFLOW;
|
||||
}
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Overwrite the value at the input address and return TREXIO_SUCCESS </span>*/
|
||||
*size_max = size_accum;
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_write_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">dset</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (dset == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_name</span>[256] = <span style="color: #8b2252;">"/$group_dset$.txt"</span>;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">append_str_len</span> = 6;
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, file_name, TREXIO_MAX_FILENAME_LENGTH - <span style="color: #a020f0;">sizeof</span>(file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes </span>*/
|
||||
<span style="color: #228b22;">FILE</span>* <span style="color: #a0522d;">f</span> = fopen(file_full_path, <span style="color: #8b2252;">"a"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written </span>*/
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0UL; i < dims[0]; ++i) {
|
||||
|
||||
rc = fprintf(f, <span style="color: #8b2252;">"%24.16e\n"</span>, *(dset+ i));
|
||||
<span style="color: #a020f0;">if</span> (rc <= 0) {
|
||||
fclose(f);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Append .size to the file_full_path in order to write additional info about the written buffer of data </span>*/
|
||||
strncat(file_full_path, <span style="color: #8b2252;">".size"</span>, append_str_len);
|
||||
|
||||
/* <span style="color: #b22222;">Open the new file in "a" (append) mode to append info about the buffer that has been just written </span>*/
|
||||
<span style="color: #228b22;">FILE</span> *<span style="color: #a0522d;">f_wSize</span> = fopen(file_full_path, <span style="color: #8b2252;">"a"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f_wSize == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Write the buffer_size </span>*/
|
||||
rc = fprintf(f_wSize, <span style="color: #8b2252;">"%"</span> PRIu64 <span style="color: #8b2252;">"\n"</span>, dims[0]);
|
||||
<span style="color: #a020f0;">if</span> (rc <= 0) {
|
||||
fclose(f_wSize);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f_wSize);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Additional part for the trexio_text_has_group to work </span>*/
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">group_file_name</span>[256] = <span style="color: #8b2252;">"/$group$.txt"</span>;
|
||||
|
||||
memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, group_file_name, TREXIO_MAX_FILENAME_LENGTH - <span style="color: #a020f0;">sizeof</span>(group_file_name));
|
||||
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">file_exists</span> = trexio_text_file_exists(file_full_path);
|
||||
|
||||
/* <span style="color: #b22222;">Create an empty file for the trexio_text_has_group to work </span>*/
|
||||
<span style="color: #a020f0;">if</span> (!file_exists) {
|
||||
<span style="color: #228b22;">FILE</span> *<span style="color: #a0522d;">fp</span> = fopen(file_full_path, <span style="color: #8b2252;">"ab+"</span>);
|
||||
fclose(fp);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Exit upon success </span>*/
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_has_$group_dset$</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_name</span>[256] = <span style="color: #8b2252;">"/$group_dset$.txt"</span>;
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, file_name, TREXIO_MAX_FILENAME_LENGTH - <span style="color: #a020f0;">sizeof</span>(file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Check the return code of access function to determine whether the file with data exists or not </span>*/
|
||||
<span style="color: #a020f0;">if</span> (access(file_full_path, F_OK) == 0){
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
<span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
}
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org21b9574" class="outline-2">
|
||||
<h2 id="org21b9574"><span class="section-number-2">16</span> Template for text delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-16">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_text_delete_$group$</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
@ -1665,9 +1897,9 @@ User provides indices and values of the sparse array as two separate variables.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb697cc" class="outline-2">
|
||||
<h2 id="orgeb697cc"><span class="section-number-2">16</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-16">
|
||||
<div id="outline-container-orgf02d803" class="outline-2">
|
||||
<h2 id="orgf02d803"><span class="section-number-2">17</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-17">
|
||||
<p>
|
||||
Each array is stored in a separate <code>.txt</code> file due to the fact that determinant I/O has to be decoupled
|
||||
from conventional write/read/flush behaviour of the TEXT back end. Chunks are used to read/write the data
|
||||
@ -1758,136 +1990,6 @@ Size specifies the number of data items, e.g. determinants.
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_read_determinant_coefficient</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">eof_read_size</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">coeff</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (eof_read_size == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
<span style="color: #a020f0;">if</span> (coeff == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_6;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">coeff_file_name</span>[256];
|
||||
memset(coeff_file_name, 0, <span style="color: #a020f0;">sizeof</span>(coeff_file_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient_state_%"</span> PRId32 <span style="color: #8b2252;">".txt"</span>, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient.txt"</span>, 32);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, coeff_file_name,
|
||||
TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads </span>*/
|
||||
<span style="color: #228b22;">FILE</span>* <span style="color: #a0522d;">f</span> = fopen(file_full_path, <span style="color: #8b2252;">"r"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Specify the line length in order to offset properly.</span>
|
||||
<span style="color: #b22222;"> Each double value 24 elements + one newline char.</span>
|
||||
<span style="color: #b22222;"> </span>*/
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">line_length</span> = 25UL;
|
||||
|
||||
/* <span style="color: #b22222;">Offset in the file according to the provided value of offset_file and optimal line_length </span>*/
|
||||
fseek(f, (<span style="color: #228b22;">long</span>) <span style="color: #228b22;">offset_file</span> * <span style="color: #a0522d;">line_length</span>, <span style="color: #a0522d;">SEEK_SET</span>);
|
||||
|
||||
/* <span style="color: #b22222;">Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF </span>*/
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
||||
/* <span style="color: #b22222;">Declare fixed buffer which will be used to read the determinant string <a1 a2 ... a/\ b1 b2 ... b\/> </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">buffer</span>[64];
|
||||
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">buf_size</span> = <span style="color: #a020f0;">sizeof</span>(buffer);
|
||||
/* <span style="color: #b22222;">Counter for number of elements beind processed </span>*/
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">count</span> = 0UL;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0UL; i < dims[0]; ++i) {
|
||||
|
||||
memset(buffer, 0, buf_size);
|
||||
<span style="color: #a020f0;">if</span> (fgets(buffer, buf_size-1, f) == <span style="color: #008b8b;">NULL</span>){
|
||||
|
||||
fclose(f);
|
||||
*eof_read_size = count;
|
||||
<span style="color: #a020f0;">return</span> TREXIO_END;
|
||||
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
|
||||
rc = sscanf(buffer, <span style="color: #8b2252;">"%lf"</span>, coeff + i);
|
||||
<span style="color: #a020f0;">if</span> (rc <= 0) {
|
||||
fclose(f);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
count += 1UL;
|
||||
|
||||
}
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span>
|
||||
<span style="color: #0000ff;">trexio_text_read_determinant_coefficient_size</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">size_max</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (size_max == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_2;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">coeff_file_name</span>[256];
|
||||
memset(coeff_file_name, 0, <span style="color: #a020f0;">sizeof</span>(coeff_file_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient_state_%"</span> PRId32 <span style="color: #8b2252;">".txt.size"</span>, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient.txt.size"</span>, 64);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, coeff_file_name,
|
||||
TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads </span>*/
|
||||
<span style="color: #228b22;">FILE</span>* <span style="color: #a0522d;">f</span> = fopen(file_full_path, <span style="color: #8b2252;">"r"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF </span>*/
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_item</span>, <span style="color: #a0522d;">size_accum</span>=0L;
|
||||
|
||||
/* <span style="color: #b22222;">Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! </span>*/
|
||||
<span style="color: #a020f0;">while</span>(fscanf(f, <span style="color: #8b2252;">"%"</span> SCNd64, &size_item) != EOF) {
|
||||
/* <span style="color: #b22222;">Check that summation will not overflow the int64_t value </span>*/
|
||||
<span style="color: #a020f0;">if</span> (INT64_MAX - size_accum > size_item) {
|
||||
size_accum += size_item;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
fclose(f);
|
||||
*size_max = -1L;
|
||||
<span style="color: #a020f0;">return</span> TREXIO_INT_SIZE_OVERFLOW;
|
||||
}
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Overwrite the value at the input address and return TREXIO_SUCCESS </span>*/
|
||||
*size_max = size_accum;
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -1956,94 +2058,6 @@ Size specifies the number of data items, e.g. determinants.
|
||||
/* <span style="color: #b22222;">Exit upon success </span>*/
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_write_determinant_coefficient</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">offset_file</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">rank</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">dims</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coeff</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
<span style="color: #a020f0;">if</span> (coeff == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_5;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">coeff_file_name</span>[256];
|
||||
memset(coeff_file_name, 0, <span style="color: #a020f0;">sizeof</span>(coeff_file_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient_state_%"</span> PRId32 <span style="color: #8b2252;">".txt"</span>, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient.txt"</span>, 32);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, coeff_file_name,
|
||||
TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes </span>*/
|
||||
<span style="color: #228b22;">FILE</span>* <span style="color: #a0522d;">f</span> = fopen(file_full_path, <span style="color: #8b2252;">"a"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written </span>*/
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0UL; i < dims[0]; ++i) {
|
||||
|
||||
rc = fprintf(f, <span style="color: #8b2252;">"%24.16e\n"</span>, *(coeff + i));
|
||||
<span style="color: #a020f0;">if</span> (rc <= 0) {
|
||||
fclose(f);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Append .size to the file_full_path in order to write additional info about the written buffer of data </span>*/
|
||||
strncat(file_full_path, <span style="color: #8b2252;">".size"</span>, 6);
|
||||
|
||||
/* <span style="color: #b22222;">Open the new file in "a" (append) mode to append info about the buffer that has been just written </span>*/
|
||||
<span style="color: #228b22;">FILE</span> *<span style="color: #a0522d;">f_wSize</span> = fopen(file_full_path, <span style="color: #8b2252;">"a"</span>);
|
||||
<span style="color: #a020f0;">if</span> (f_wSize == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Write the buffer_size </span>*/
|
||||
rc = fprintf(f_wSize, <span style="color: #8b2252;">"%"</span> PRIu64 <span style="color: #8b2252;">"\n"</span>, dims[0]);
|
||||
<span style="color: #a020f0;">if</span> (rc <= 0) {
|
||||
fclose(f_wSize);
|
||||
<span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Close the TXT file </span>*/
|
||||
rc = fclose(f_wSize);
|
||||
<span style="color: #a020f0;">if</span> (rc != 0) <span style="color: #a020f0;">return</span> TREXIO_FILE_ERROR;
|
||||
|
||||
/* <span style="color: #b22222;">Additional part for the trexio_text_has_group to work </span>*/
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">det_file_name</span>[256] = <span style="color: #8b2252;">"/determinant.txt"</span>;
|
||||
|
||||
memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, det_file_name,
|
||||
TREXIO_MAX_FILENAME_LENGTH-strlen(det_file_name));
|
||||
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">file_exists</span> = trexio_text_file_exists(file_full_path);
|
||||
|
||||
/* <span style="color: #b22222;">Create an empty file for the trexio_text_has_group to work </span>*/
|
||||
<span style="color: #a020f0;">if</span> (!file_exists) {
|
||||
<span style="color: #228b22;">FILE</span> *<span style="color: #a0522d;">fp</span> = fopen(file_full_path, <span style="color: #8b2252;">"ab+"</span>);
|
||||
fclose(fp);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">Exit upon success </span>*/
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
}
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -2069,36 +2083,6 @@ Size specifies the number of data items, e.g. determinants.
|
||||
<span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
}
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #0000ff;">trexio_text_has_determinant_coefficient</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> TREXIO_INVALID_ARG_1;
|
||||
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">coeff_file_name</span>[256];
|
||||
memset(coeff_file_name, 0, <span style="color: #a020f0;">sizeof</span>(coeff_file_name));
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">trexio_state</span> = file->state;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (trexio_state != 0) {
|
||||
sprintf(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient_state_%"</span> PRId32 <span style="color: #8b2252;">".txt"</span>, trexio_state);
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
strncpy(coeff_file_name, <span style="color: #8b2252;">"/determinant_coefficient.txt"</span>, 32);
|
||||
}
|
||||
|
||||
/* <span style="color: #b22222;">The full path to the destination TXT file with sparse data. This will include TREXIO directory name. </span>*/
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_full_path</span>[TREXIO_MAX_FILENAME_LENGTH];
|
||||
/* <span style="color: #b22222;">Copy directory name in file_full_path </span>*/
|
||||
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
|
||||
/* <span style="color: #b22222;">Append name of the file with sparse data </span>*/
|
||||
strncat (file_full_path, coeff_file_name,
|
||||
TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));
|
||||
|
||||
/* <span style="color: #b22222;">Check the return code of access function to determine whether the file with data exists or not </span>*/
|
||||
<span style="color: #a020f0;">if</span> (access(file_full_path, F_OK) == 0){
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
<span style="color: #a020f0;">return</span> TREXIO_HAS_NOT;
|
||||
}
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
@ -2106,7 +2090,7 @@ Size specifies the number of data items, e.g. determinants.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-10-04 Tue 15:30</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 13:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
217
trex.html
217
trex.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-04 Tue 15:30 -->
|
||||
<!-- 2022-10-06 Thu 13:35 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREX Configuration file</title>
|
||||
@ -333,38 +333,38 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcfb3c67">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#orga4b5862">2. Electron (electron group)</a></li>
|
||||
<li><a href="#org2d50454">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org97a33ae">4. Effective core potentials (ecp group)</a>
|
||||
<li><a href="#org7c9c73c">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org6b7505d">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orgc5286a4">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org4377a79">4. Effective core potentials (ecp group)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7a6b1a">4.1. Example</a></li>
|
||||
<li><a href="#org2bdb917">4.1. Example</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6c1173">5. Basis set (basis group)</a>
|
||||
<li><a href="#org0233771">5. Basis set (basis group)</a>
|
||||
<ul>
|
||||
<li><a href="#org6fe9c1d">5.1. Example</a></li>
|
||||
<li><a href="#orgdc9e405">5.1. Example</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0da7d13">6. Atomic orbitals (ao group)</a>
|
||||
<li><a href="#org5d37b3d">6. Atomic orbitals (ao group)</a>
|
||||
<ul>
|
||||
<li><a href="#ao_one_e">6.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
|
||||
<li><a href="#ao_two_e">6.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org45503ff">7. Molecular orbitals (mo group)</a>
|
||||
<li><a href="#org27eb989">7. Molecular orbitals (mo group)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcec550d">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org9fc2375">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
<li><a href="#org9794d0b">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#orgca36d07">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd129c28">8. Slater determinants (determinant group)</a></li>
|
||||
<li><a href="#org984dea8">9. Configuration state functions (csf group)</a></li>
|
||||
<li><a href="#org3b3fd1d">10. Excited states (state group)</a></li>
|
||||
<li><a href="#orga37907c">11. Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org3fd50f4">12. Cell (cell group)</a></li>
|
||||
<li><a href="#org0724618">13. Periodic boundary calculations (pbc group)</a></li>
|
||||
<li><a href="#orgdae0106">14. Quantum Monte Carlo data (qmc group)</a></li>
|
||||
<li><a href="#org68e3033">8. Slater determinants (determinant group)</a></li>
|
||||
<li><a href="#org689e4f7">9. Configuration state functions (csf group)</a></li>
|
||||
<li><a href="#org898ce1d">10. Excited states (state group)</a></li>
|
||||
<li><a href="#orge93dc97">11. Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org2dd29e9">12. Cell (cell group)</a></li>
|
||||
<li><a href="#orgdf2d928">13. Periodic boundary calculations (pbc group)</a></li>
|
||||
<li><a href="#org773d882">14. Quantum Monte Carlo data (qmc group)</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -410,16 +410,24 @@ For sparse data structures such as electron replusion integrals,
|
||||
the data can be too large to fit in memory and the data needs to be
|
||||
fetched using multiple function calls to perform I/O on buffers.
|
||||
For more information on how to read/write sparse data structures, see
|
||||
the <a href="./examples.html">examples</a>.
|
||||
the <a href="./examples.html">examples</a>. The <code>sparse</code> data representation implies the
|
||||
<a href="https://en.wikipedia.org/wiki/Sparse_matrix#Coordinate_list_(COO)">coordinate list</a> representation, namely the user has to write a list
|
||||
of indices and values.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
For determinants, the <code>special</code> attribute is present in the type. This
|
||||
means that the source code is not produced by the generator, but hand-written.
|
||||
For the Configuration Interfaction (CI) and Configuration State Function (CSF)
|
||||
groups, the <code>buffered</code> data type is introduced, which allows similar incremental
|
||||
I/O as for <code>sparse</code> data but without the need to write indices of the sparse values.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orgcfb3c67" class="outline-2">
|
||||
<h2 id="orgcfb3c67"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<p>
|
||||
For determinant lists (integer bit fields), the <code>special</code> attribute is present in the type.
|
||||
This means that the source code is not produced by the generator, but hand-written.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org7c9c73c" class="outline-2">
|
||||
<h2 id="org7c9c73c"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
As we expect our files to be archived in open-data repositories, we
|
||||
@ -429,7 +437,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="org0a21c09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd8a047" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -510,15 +518,15 @@ then the <code>unsafe</code> attribute value can be manually overwritten (in uns
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4b5862" class="outline-2">
|
||||
<h2 id="orga4b5862"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div id="outline-container-org6b7505d" class="outline-2">
|
||||
<h2 id="org6b7505d"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
We consider wave functions expressed in the spin-free formalism, where
|
||||
the number of ↑ and ↓ electrons is fixed.
|
||||
</p>
|
||||
|
||||
<table id="org5bf7a54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09a208a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -564,15 +572,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d50454" class="outline-2">
|
||||
<h2 id="org2d50454"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div id="outline-container-orgc5286a4" class="outline-2">
|
||||
<h2 id="orgc5286a4"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The nuclei are considered as fixed point charges. Coordinates are
|
||||
given in Cartesian \((x,y,z)\) format.
|
||||
</p>
|
||||
|
||||
<table id="org9182fd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8aa393" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -639,8 +647,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97a33ae" class="outline-2">
|
||||
<h2 id="org97a33ae"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||
<div id="outline-container-org4377a79" class="outline-2">
|
||||
<h2 id="org4377a79"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
|
||||
@ -673,7 +681,7 @@ 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.
|
||||
</p>
|
||||
|
||||
<table id="org71f0ead" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc9670a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -775,8 +783,8 @@ If you encounter the aforementioned issue, please report it to our <a href="http
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7a6b1a" class="outline-3">
|
||||
<h3 id="orgf7a6b1a"><span class="section-number-3">4.1</span> Example</h3>
|
||||
<div id="outline-container-org2bdb917" class="outline-3">
|
||||
<h3 id="org2bdb917"><span class="section-number-3">4.1</span> Example</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
For example, consider H<sub>2</sub> molecule with the following
|
||||
@ -839,8 +847,8 @@ power = [
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6c1173" class="outline-2">
|
||||
<h2 id="orgd6c1173"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div id="outline-container-org0233771" class="outline-2">
|
||||
<h2 id="org0233771"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
We consider here basis functions centered on nuclei. Hence, we enable
|
||||
@ -893,7 +901,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
|
||||
All the basis set parameters are stored in one-dimensional arrays:
|
||||
</p>
|
||||
|
||||
<table id="org25d85a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org402c4c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -987,8 +995,8 @@ All the basis set parameters are stored in one-dimensional arrays:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fe9c1d" class="outline-3">
|
||||
<h3 id="org6fe9c1d"><span class="section-number-3">5.1</span> Example</h3>
|
||||
<div id="outline-container-orgdc9e405" class="outline-3">
|
||||
<h3 id="orgdc9e405"><span class="section-number-3">5.1</span> Example</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
||||
@ -1066,8 +1074,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0da7d13" class="outline-2">
|
||||
<h2 id="org0da7d13"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div id="outline-container-org5d37b3d" class="outline-2">
|
||||
<h2 id="org5d37b3d"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -1120,13 +1128,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#orgd6c1173">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org0233771">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
normalization factor of the atomic orbitals in spherical coordinates.
|
||||
The normalization factor of the \(xy\) function which should be
|
||||
introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</p>
|
||||
|
||||
<table id="org70a7808" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24c8e11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1186,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab675b8" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="orgab675b8"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org4c98bf7" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="org4c98bf7"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-ao_one_e">
|
||||
<ul class="org-ul">
|
||||
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
|
||||
@ -1196,7 +1204,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org4a086f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org018befe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1291,8 +1299,8 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b5510e" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org2b5510e"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org3bd21d5" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org3bd21d5"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-ao_two_e">
|
||||
<p>
|
||||
The two-electron integrals for a two-electron operator \(\hat{O}\) are
|
||||
@ -1313,7 +1321,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="orge89ece0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e86641" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,10 +1361,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45503ff" class="outline-2">
|
||||
<h2 id="org45503ff"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div id="outline-container-org27eb989" class="outline-2">
|
||||
<h2 id="org27eb989"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="orgd105e00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe48c84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1443,8 +1451,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcec550d" class="outline-3">
|
||||
<h3 id="orgcec550d"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org9794d0b" class="outline-3">
|
||||
<h3 id="org9794d0b"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1452,7 +1460,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org3dfe259" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea44942" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1547,8 +1555,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fc2375" class="outline-3">
|
||||
<h3 id="org9fc2375"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div id="outline-container-orgca36d07" class="outline-3">
|
||||
<h3 id="orgca36d07"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div class="outline-text-3" id="text-7-2">
|
||||
<p>
|
||||
The operators as the same as those defined in the
|
||||
@ -1556,7 +1564,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org93b3ee2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60c7037" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1596,8 +1604,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd129c28" class="outline-2">
|
||||
<h2 id="orgd129c28"><span class="section-number-2">8</span> Slater determinants (determinant group)</h2>
|
||||
<div id="outline-container-org68e3033" class="outline-2">
|
||||
<h2 id="org68e3033"><span class="section-number-2">8</span> Slater determinants (determinant group)</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<p>
|
||||
The configuration interaction (CI) wave function \(\Psi\)
|
||||
@ -1639,7 +1647,7 @@ produced by the code generator.
|
||||
An illustration on how to read determinants is presented in the <a href="./examples.html">examples</a>.
|
||||
</p>
|
||||
|
||||
<table id="orge480ea8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4bfa01d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1676,8 +1684,8 @@ An illustration on how to read determinants is presented in the <a href="./examp
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coefficient</code></td>
|
||||
<td class="org-left"><code>float special</code></td>
|
||||
<td class="org-left"><code>(state.num,determinant.num)</code></td>
|
||||
<td class="org-left"><code>float buffered</code></td>
|
||||
<td class="org-left"><code>(determinant.num)</code></td>
|
||||
<td class="org-left">Coefficients of the determinants from the CI expansion</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
@ -1685,8 +1693,8 @@ An illustration on how to read determinants is presented in the <a href="./examp
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org984dea8" class="outline-2">
|
||||
<h2 id="org984dea8"><span class="section-number-2">9</span> Configuration state functions (csf group)</h2>
|
||||
<div id="outline-container-org689e4f7" class="outline-2">
|
||||
<h2 id="org689e4f7"><span class="section-number-2">9</span> Configuration state functions (csf group)</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<p>
|
||||
The configuration interaction (CI) wave function \(\Psi\) can be
|
||||
@ -1708,7 +1716,7 @@ matrix \(\langle D_I | \psi_J \rangle\) needed to project the CSFs in
|
||||
the basis of Slater determinants.
|
||||
</p>
|
||||
|
||||
<table id="org42b53ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32a1175" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1738,8 +1746,8 @@ the basis of Slater determinants.
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>coefficient</code></td>
|
||||
<td class="org-left"><code>float special</code></td>
|
||||
<td class="org-left"><code>(state.num,csf.num)</code></td>
|
||||
<td class="org-left"><code>float buffered</code></td>
|
||||
<td class="org-left"><code>(csf.num)</code></td>
|
||||
<td class="org-left">Coefficients of the CSFs from the CI expansion</td>
|
||||
</tr>
|
||||
|
||||
@ -1754,17 +1762,23 @@ the basis of Slater determinants.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b3fd1d" class="outline-2">
|
||||
<h2 id="org3b3fd1d"><span class="section-number-2">10</span> Excited states (state group)</h2>
|
||||
<div id="outline-container-org898ce1d" class="outline-2">
|
||||
<h2 id="org898ce1d"><span class="section-number-2">10</span> Excited states (state group)</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<p>
|
||||
By default, the <code>determinant</code> group corresponds to the ground state.
|
||||
However, it should be also possible to store the coefficients that
|
||||
correspond to excited state wave functions for the same set of
|
||||
determinants. This is the goal of the present group
|
||||
This group contains information about excited state. Since TREXIO version 2.3.0
|
||||
the state-specific data (e.g. CI/CSF coeffcients, RDMs) is written in a separate
|
||||
file in order to avoid over-complicated internal logics and global state switches.
|
||||
</p>
|
||||
|
||||
<table id="org5673aae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<p>
|
||||
The <code>file_name</code> and <code>label</code> arrays have to be written only for the master file,
|
||||
e.g. the one containing the ground state wave function.
|
||||
The <code>id</code> and <code>current_label</code> attributes have to be specified for each file
|
||||
(containing both ground and excited state data).
|
||||
</p>
|
||||
|
||||
<table id="org65ab8ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1792,19 +1806,40 @@ determinants. This is the goal of the present group
|
||||
<td class="org-left">Number of states (including the ground state)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>id</code></td>
|
||||
<td class="org-left"><code>int</code></td>
|
||||
<td class="org-left"> </td>
|
||||
<td class="org-left">Index of a current state (0 is ground state)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>label</code></td>
|
||||
<td class="org-left"><code>str</code></td>
|
||||
<td class="org-left"><code>(state.num)</code></td>
|
||||
<td class="org-left">Label of a given state (e.g. 'S' for singlets)</td>
|
||||
<td class="org-left">Labels of all states related to this file (e.g. 'S' for singlets)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>current_label</code></td>
|
||||
<td class="org-left"><code>str</code></td>
|
||||
<td class="org-left"> </td>
|
||||
<td class="org-left">Labels of the current state that is in a file</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>file_name</code></td>
|
||||
<td class="org-left"><code>str</code></td>
|
||||
<td class="org-left"><code>(state.num)</code></td>
|
||||
<td class="org-left">Names of the TREXIO files linked to the current one (i.e. containing data for excited states)</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga37907c" class="outline-2">
|
||||
<h2 id="orga37907c"><span class="section-number-2">11</span> Reduced density matrices (rdm group)</h2>
|
||||
<div id="outline-container-orge93dc97" class="outline-2">
|
||||
<h2 id="orge93dc97"><span class="section-number-2">11</span> Reduced density matrices (rdm group)</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<p>
|
||||
The reduced density matrices are defined in the basis of molecular
|
||||
@ -1857,7 +1892,7 @@ The total energy can be computed as:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc54848e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13d8cf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1938,10 +1973,10 @@ The total energy can be computed as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fd50f4" class="outline-2">
|
||||
<h2 id="org3fd50f4"><span class="section-number-2">12</span> Cell (cell group)</h2>
|
||||
<div id="outline-container-org2dd29e9" class="outline-2">
|
||||
<h2 id="org2dd29e9"><span class="section-number-2">12</span> Cell (cell group)</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<table id="org31b804e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga81c0ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1987,10 +2022,10 @@ The total energy can be computed as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0724618" class="outline-2">
|
||||
<h2 id="org0724618"><span class="section-number-2">13</span> Periodic boundary calculations (pbc group)</h2>
|
||||
<div id="outline-container-orgdf2d928" class="outline-2">
|
||||
<h2 id="orgdf2d928"><span class="section-number-2">13</span> Periodic boundary calculations (pbc group)</h2>
|
||||
<div class="outline-text-2" id="text-13">
|
||||
<table id="org335a3b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38577ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2029,8 +2064,8 @@ The total energy can be computed as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdae0106" class="outline-2">
|
||||
<h2 id="orgdae0106"><span class="section-number-2">14</span> Quantum Monte Carlo data (qmc group)</h2>
|
||||
<div id="outline-container-org773d882" class="outline-2">
|
||||
<h2 id="org773d882"><span class="section-number-2">14</span> Quantum Monte Carlo data (qmc group)</h2>
|
||||
<div class="outline-text-2" id="text-14">
|
||||
<p>
|
||||
In quantum Monte Carlo calculations, the wave function is evaluated
|
||||
@ -2044,7 +2079,7 @@ By convention, the electron coordinates contain first all the electrons
|
||||
of $↑$-spin and then all the $↓$-spin.
|
||||
</p>
|
||||
|
||||
<table id="org76b1072" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f3e44b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2099,7 +2134,7 @@ of $↑$-spin and then all the $↓$-spin.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-10-04 Tue 15:30</p>
|
||||
<p class="date">Created: 2022-10-06 Thu 13:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user