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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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<!-- 2022-09-10 Sat 19:17 -->
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<!-- 2022-09-13 Tue 09:31 -->
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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: 2022-09-10 Sat 19:17</p>
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||||
<p class="date">Created: 2022-09-13 Tue 09:31</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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||||
</body>
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||||
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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>
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||||
<!-- 2022-09-10 Sat 19:17 -->
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||||
<!-- 2022-09-13 Tue 09:31 -->
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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>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="#org3b06fe6">1. Accessing sparse quantities (integrals)</a>
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<li><a href="#org3ac4218">1. Accessing sparse quantities (integrals)</a>
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<ul>
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<li><a href="#org0936dd6">1.1. Fortran</a>
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<li><a href="#orgf7256a9">1.1. Fortran</a>
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||||
<ul>
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||||
<li><a href="#org90ee005">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#org6c9958b">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="#orga611b9a">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org0cd8ba5">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org2d88141">1.1.5. Allocate memory</a></li>
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<li><a href="#org4364cd5">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#org99939c9">1.1.7. Read two-electron quantities</a>
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<li><a href="#orgb949689">1.1.1. Declare Temporary variables</a></li>
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<li><a href="#org4b6281c">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="#org69f49e1">1.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org0ef06a6">1.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org08c040a">1.1.5. Allocate memory</a></li>
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<li><a href="#org29f10e5">1.1.6. Read one-electron quantities</a></li>
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<li><a href="#org43a8b39">1.1.7. Read two-electron quantities</a>
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<ul>
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<li><a href="#org8a80b6d">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org03d9c73">1.1.7.2. Reduced density matrix</a></li>
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<li><a href="#org88529b0">1.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org5b00e94">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="#org2c4a694">1.1.8. Compute the energy</a></li>
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<li><a href="#orgd333e21">1.1.9. Terminate</a></li>
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<li><a href="#org8c4f4f9">1.1.8. Compute the energy</a></li>
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<li><a href="#org3268cc6">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="#orgcdb37d7">2. Reading determinants</a>
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<li><a href="#orgd9d0aff">2. Reading determinants</a>
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<ul>
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<li><a href="#org01dfd3d">2.1. Fortran</a></li>
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<li><a href="#org74680d6">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-org3b06fe6" class="outline-2">
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<h2 id="org3b06fe6"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
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<div id="outline-container-org3ac4218" class="outline-2">
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<h2 id="org3ac4218"><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-org0936dd6" class="outline-3">
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<h3 id="org0936dd6"><span class="section-number-3">1.1</span> Fortran</h3>
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||||
<div id="outline-container-orgf7256a9" class="outline-3">
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||||
<h3 id="orgf7256a9"><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-org90ee005" class="outline-4">
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<h4 id="org90ee005"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
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<div id="outline-container-orgb949689" class="outline-4">
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<h4 id="orgb949689"><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-org6c9958b" class="outline-4">
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<h4 id="org6c9958b"><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-org4b6281c" class="outline-4">
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<h4 id="org4b6281c"><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-orga611b9a" class="outline-4">
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<h4 id="orga611b9a"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
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<div id="outline-container-org69f49e1" class="outline-4">
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<h4 id="org69f49e1"><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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<div id="outline-container-org0cd8ba5" class="outline-4">
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<h4 id="org0cd8ba5"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
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<div id="outline-container-org0ef06a6" class="outline-4">
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<h4 id="org0ef06a6"><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-org2d88141" class="outline-4">
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<h4 id="org2d88141"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
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<div id="outline-container-org08c040a" class="outline-4">
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||||
<h4 id="org08c040a"><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-org4364cd5" class="outline-4">
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<h4 id="org4364cd5"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
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<div id="outline-container-org29f10e5" class="outline-4">
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<h4 id="org29f10e5"><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-org99939c9" class="outline-4">
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<h4 id="org99939c9"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
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||||
<div id="outline-container-org43a8b39" class="outline-4">
|
||||
<h4 id="org43a8b39"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
|
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<div class="outline-text-4" id="text-1-1-7">
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<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-org8a80b6d" class="outline-5">
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<h5 id="org8a80b6d"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
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<div id="outline-container-org88529b0" class="outline-5">
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<h5 id="org88529b0"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
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<div class="outline-text-5" id="text-1-1-7-1">
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<div class="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-org03d9c73" class="outline-5">
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<h5 id="org03d9c73"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
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<div id="outline-container-org5b00e94" class="outline-5">
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<h5 id="org5b00e94"><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-org2c4a694" class="outline-4">
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<h4 id="org2c4a694"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
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<div id="outline-container-org8c4f4f9" class="outline-4">
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<h4 id="org8c4f4f9"><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-orgd333e21" class="outline-4">
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<h4 id="orgd333e21"><span class="section-number-4">1.1.9</span> Terminate</h4>
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<div id="outline-container-org3268cc6" class="outline-4">
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<h4 id="org3268cc6"><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-orgcdb37d7" class="outline-2">
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<h2 id="orgcdb37d7"><span class="section-number-2">2</span> Reading determinants</h2>
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<div id="outline-container-orgd9d0aff" class="outline-2">
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<h2 id="orgd9d0aff"><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>
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<div id="outline-container-org01dfd3d" class="outline-3">
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<h3 id="org01dfd3d"><span class="section-number-3">2.1</span> Fortran</h3>
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<div id="outline-container-org74680d6" class="outline-3">
|
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<h3 id="org74680d6"><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>
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<div id="postamble" class="status">
|
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<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-09-10 Sat 19:17</p>
|
||||
<p class="date">Created: 2022-09-13 Tue 09:31</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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||||
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||||
@ -3,7 +3,7 @@
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||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-09-10 Sat 19:17 -->
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<!-- 2022-09-13 Tue 09:31 -->
|
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO source code documentation</title>
|
||||
@ -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: 2022-09-10 Sat 19:17</p>
|
||||
<p class="date">Created: 2022-09-13 Tue 09:31</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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||||
<head>
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||||
<!-- 2022-09-10 Sat 19:17 -->
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||||
<!-- 2022-09-13 Tue 09:31 -->
|
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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>HDF5 back end</title>
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@ -311,24 +311,24 @@ 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>
|
||||
<li><a href="#org2c2a074">1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgb773e5b">2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org39a4056">3. Template for HDF5 init/deinit</a></li>
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<li><a href="#orgeb892e7">4. Template for HDF5 has a group</a></li>
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<li><a href="#org64f81b8">5. Template for HDF5 has/read/write a numerical attribute</a></li>
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<li><a href="#org78a63d4">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
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<li><a href="#org7162046">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
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<li><a href="#orgbf07237">8. Template for HDF5 has/read/write a dataset of strings</a></li>
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<li><a href="#org805bdb9">9. Template for HDF5 has/read/write a string attribute</a></li>
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<li><a href="#orga663e3b">10. Template for HDF5 delete a group (UNSAFE mode)</a></li>
|
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<li><a href="#orgcd2ce71">11. Source code for the determinant part</a></li>
|
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<li><a href="#org36ea9d0">12. Helper functions</a></li>
|
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<li><a href="#orga5e5e7a">1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org8a376af">2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org7ce0b66">3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org10bfca4">4. Template for HDF5 has a group</a></li>
|
||||
<li><a href="#org7ed246a">5. Template for HDF5 has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org699d129">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org3c8ad0f">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
|
||||
<li><a href="#org87bc127">8. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orgb77dd21">9. Template for HDF5 has/read/write a string attribute</a></li>
|
||||
<li><a href="#orgeb99cac">10. Template for HDF5 delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#orgc8a8e7a">11. Source code for the determinant part</a></li>
|
||||
<li><a href="#orgdb9686f">12. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c2a074" class="outline-2">
|
||||
<h2 id="org2c2a074"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
|
||||
<div id="outline-container-orga5e5e7a" class="outline-2">
|
||||
<h2 id="orga5e5e7a"><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 +340,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb773e5b" class="outline-2">
|
||||
<h2 id="orgb773e5b"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
|
||||
<div id="outline-container-org8a376af" class="outline-2">
|
||||
<h2 id="org8a376af"><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
|
||||
@ -361,9 +361,24 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39a4056" class="outline-2">
|
||||
<h2 id="org39a4056"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
|
||||
<div id="outline-container-org7ce0b66" class="outline-2">
|
||||
<h2 id="org7ce0b66"><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>
|
||||
<span style="color: #0000ff;">trexio_hdf5_flush</span>(<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</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;">herr_t</span> <span style="color: #a0522d;">rc</span> = H5Fflush(f->file_id, H5F_SCOPE_GLOBAL);
|
||||
<span style="color: #a020f0;">if</span> (rc < 0) <span style="color: #a020f0;">return</span> TREXIO_FAILURE;
|
||||
|
||||
<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_inquire</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>)
|
||||
@ -467,8 +482,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb892e7" class="outline-2">
|
||||
<h2 id="orgeb892e7"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
|
||||
<div id="outline-container-org10bfca4" class="outline-2">
|
||||
<h2 id="org10bfca4"><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>
|
||||
@ -498,8 +513,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64f81b8" class="outline-2">
|
||||
<h2 id="org64f81b8"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
|
||||
<div id="outline-container-org7ed246a" class="outline-2">
|
||||
<h2 id="org7ed246a"><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>
|
||||
@ -603,8 +618,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78a63d4" class="outline-2">
|
||||
<h2 id="org78a63d4"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
|
||||
<div id="outline-container-org699d129" class="outline-2">
|
||||
<h2 id="org699d129"><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>
|
||||
@ -738,8 +753,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7162046" class="outline-2">
|
||||
<h2 id="org7162046"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
|
||||
<div id="outline-container-org3c8ad0f" class="outline-2">
|
||||
<h2 id="org3c8ad0f"><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
|
||||
@ -942,8 +957,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf07237" class="outline-2">
|
||||
<h2 id="orgbf07237"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of strings</h2>
|
||||
<div id="outline-container-org87bc127" class="outline-2">
|
||||
<h2 id="org87bc127"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of strings</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>
|
||||
@ -1141,8 +1156,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org805bdb9" class="outline-2">
|
||||
<h2 id="org805bdb9"><span class="section-number-2">9</span> Template for HDF5 has/read/write a string attribute</h2>
|
||||
<div id="outline-container-orgb77dd21" class="outline-2">
|
||||
<h2 id="orgb77dd21"><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 class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1269,8 +1284,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga663e3b" class="outline-2">
|
||||
<h2 id="orga663e3b"><span class="section-number-2">10</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
|
||||
<div id="outline-container-orgeb99cac" class="outline-2">
|
||||
<h2 id="orgeb99cac"><span class="section-number-2">10</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<p>
|
||||
<b><b>Note:</b></b> in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected
|
||||
@ -1310,8 +1325,8 @@ Thus, any corrupted/lost file space will remain in the first file. The use of <c
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd2ce71" class="outline-2">
|
||||
<h2 id="orgcd2ce71"><span class="section-number-2">11</span> Source code for the determinant part</h2>
|
||||
<div id="outline-container-orgc8a8e7a" class="outline-2">
|
||||
<h2 id="orgc8a8e7a"><span class="section-number-2">11</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<p>
|
||||
Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled.
|
||||
@ -1564,8 +1579,8 @@ Size specifies the number of data items (e.g. determinants) to process.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36ea9d0" class="outline-2">
|
||||
<h2 id="org36ea9d0"><span class="section-number-2">12</span> Helper functions</h2>
|
||||
<div id="outline-container-orgdb9686f" class="outline-2">
|
||||
<h2 id="orgdb9686f"><span class="section-number-2">12</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
|
||||
@ -1828,7 +1843,7 @@ 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: 2022-09-10 Sat 19:17</p>
|
||||
<p class="date">Created: 2022-09-13 Tue 09:31</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>
|
||||
<!-- 2022-09-10 Sat 19:17 -->
|
||||
<!-- 2022-09-13 Tue 09:31 -->
|
||||
<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>
|
||||
@ -311,21 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4b4e285">1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org09ce75b">2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org24ed5d6">3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org1ac732f">4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#orgf3c2a06">5. Template for text read a group</a></li>
|
||||
<li><a href="#org7b43d0f">6. Template for text has a group</a></li>
|
||||
<li><a href="#org78eaf67">7. Template for text flush a group</a></li>
|
||||
<li><a href="#orga3848b3">8. Template for text free memory</a></li>
|
||||
<li><a href="#orgb9d9f29">9. Template for has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org3864c3f">10. Template for has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#orgfe1ba96">11. Template for has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orgd9ef705">12. Template for has/read/write a string attribute</a></li>
|
||||
<li><a href="#org0e5a1ac">13. Template for has/read/write the dataset of sparse data</a></li>
|
||||
<li><a href="#org8d9cc43">14. Template for text delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org8bfd6c6">15. Source code for the determinant part</a></li>
|
||||
<li><a href="#org66c3f7f">1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#orgcc4d3a1">2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org1b53a39">3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#org6b7311a">4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#orgb0daecf">5. Flush function (templated part)</a></li>
|
||||
<li><a href="#orge2907f3">6. Template for text read a group</a></li>
|
||||
<li><a href="#orgc8ccb2f">7. Template for text has a group</a></li>
|
||||
<li><a href="#org6892740">8. Template for text flush a group</a></li>
|
||||
<li><a href="#orgbb27c65">9. Template for text free memory</a></li>
|
||||
<li><a href="#orgdd8894d">10. Template for has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org0561451">11. Template for has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org5e20d31">12. Template for has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org0028124">13. Template for has/read/write a string attribute</a></li>
|
||||
<li><a href="#orgae19812">14. Template for has/read/write the dataset of sparse data</a></li>
|
||||
<li><a href="#org12b1975">15. Template for text delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org4d9d78e">16. Source code for the determinant part</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -347,8 +348,8 @@ directory.
|
||||
The file is written when closed, or when the flush function is called.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org4b4e285" class="outline-2">
|
||||
<h2 id="org4b4e285"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
|
||||
<div id="outline-container-org66c3f7f" class="outline-2">
|
||||
<h2 id="org66c3f7f"><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 {
|
||||
@ -367,8 +368,8 @@ The file is written when closed, or when the flush function is called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09ce75b" class="outline-2">
|
||||
<h2 id="org09ce75b"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
|
||||
<div id="outline-container-orgcc4d3a1" class="outline-2">
|
||||
<h2 id="orgcc4d3a1"><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
|
||||
@ -388,8 +389,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24ed5d6" class="outline-2">
|
||||
<h2 id="org24ed5d6"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
|
||||
<div id="outline-container-org1b53a39" class="outline-2">
|
||||
<h2 id="org1b53a39"><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>
|
||||
@ -556,8 +557,8 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ac732f" class="outline-2">
|
||||
<h2 id="org1ac732f"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
|
||||
<div id="outline-container-org6b7311a" class="outline-2">
|
||||
<h2 id="org6b7311a"><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>
|
||||
@ -579,10 +580,34 @@ corresponding types for all back ends can be safely casted to
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3c2a06" class="outline-2">
|
||||
<h2 id="orgf3c2a06"><span class="section-number-2">5</span> Template for text read a group</h2>
|
||||
<div id="outline-container-orgb0daecf" class="outline-2">
|
||||
<h2 id="orgb0daecf"><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>
|
||||
<span style="color: #0000ff;">trexio_text_flush</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_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
||||
<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a0522d;">f</span> = (<span style="color: #228b22;">trexio_text_t</span>*) file;
|
||||
|
||||
/* <span style="color: #b22222;">Error handling for this call is added by the generator </span>*/
|
||||
rc = trexio_text_flush_$group$(f);
|
||||
|
||||
<span style="color: #a020f0;">return</span> TREXIO_SUCCESS;
|
||||
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2907f3" class="outline-2">
|
||||
<h2 id="orge2907f3"><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*
|
||||
trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
{
|
||||
@ -806,9 +831,9 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b43d0f" class="outline-2">
|
||||
<h2 id="org7b43d0f"><span class="section-number-2">6</span> Template for text has a group</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<div id="outline-container-orgc8ccb2f" class="outline-2">
|
||||
<h2 id="orgc8ccb2f"><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>
|
||||
<span style="color: #0000ff;">trexio_text_has_$group$</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
@ -847,9 +872,9 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78eaf67" class="outline-2">
|
||||
<h2 id="org78eaf67"><span class="section-number-2">7</span> Template for text flush a group</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div id="outline-container-org6892740" class="outline-2">
|
||||
<h2 id="org6892740"><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>
|
||||
<span style="color: #0000ff;">trexio_text_flush_$group$</span> (<span style="color: #228b22;">trexio_text_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
||||
@ -912,9 +937,9 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3848b3" class="outline-2">
|
||||
<h2 id="orga3848b3"><span class="section-number-2">8</span> Template for text free memory</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div id="outline-container-orgbb27c65" class="outline-2">
|
||||
<h2 id="orgbb27c65"><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.
|
||||
</p>
|
||||
@ -982,9 +1007,9 @@ This function is called upon the non-successful exit from the <code>trexio_text_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d9f29" class="outline-2">
|
||||
<h2 id="orgb9d9f29"><span class="section-number-2">9</span> Template for has/read/write a numerical attribute</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<div id="outline-container-orgdd8894d" class="outline-2">
|
||||
<h2 id="orgdd8894d"><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>
|
||||
<span style="color: #0000ff;">trexio_text_read_$group_num$</span> (<span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>, $group_num_dtype_double$* <span style="color: #a020f0;">const</span> num)
|
||||
@ -1046,9 +1071,9 @@ This function is called upon the non-successful exit from the <code>trexio_text_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3864c3f" class="outline-2">
|
||||
<h2 id="org3864c3f"><span class="section-number-2">10</span> Template for has/read/write a dataset of numerical data</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<div id="outline-container-org0561451" class="outline-2">
|
||||
<h2 id="org0561451"><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.
|
||||
</p>
|
||||
@ -1143,9 +1168,9 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfe1ba96" class="outline-2">
|
||||
<h2 id="orgfe1ba96"><span class="section-number-2">11</span> Template for has/read/write a dataset of strings</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<div id="outline-container-org5e20d31" class="outline-2">
|
||||
<h2 id="org5e20d31"><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.
|
||||
</p>
|
||||
@ -1245,9 +1270,9 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd9ef705" class="outline-2">
|
||||
<h2 id="orgd9ef705"><span class="section-number-2">12</span> Template for has/read/write a string attribute</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<div id="outline-container-org0028124" class="outline-2">
|
||||
<h2 id="org0028124"><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>
|
||||
<span style="color: #0000ff;">trexio_text_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>)
|
||||
@ -1320,9 +1345,9 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0e5a1ac" class="outline-2">
|
||||
<h2 id="org0e5a1ac"><span class="section-number-2">13</span> Template for has/read/write the dataset of sparse data</h2>
|
||||
<div class="outline-text-2" id="text-13">
|
||||
<div id="outline-container-orgae19812" class="outline-2">
|
||||
<h2 id="orgae19812"><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
|
||||
from conventional write/read/flush behaviour of the TEXT back end. Chunks are used to read/write sparse data
|
||||
@ -1611,9 +1636,9 @@ User provides indices and values of the sparse array as two separate variables.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d9cc43" class="outline-2">
|
||||
<h2 id="org8d9cc43"><span class="section-number-2">14</span> Template for text delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-14">
|
||||
<div id="outline-container-org12b1975" class="outline-2">
|
||||
<h2 id="org12b1975"><span class="section-number-2">15</span> Template for text delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-15">
|
||||
<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>)
|
||||
@ -1640,9 +1665,9 @@ User provides indices and values of the sparse array as two separate variables.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bfd6c6" class="outline-2">
|
||||
<h2 id="org8bfd6c6"><span class="section-number-2">15</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-15">
|
||||
<div id="outline-container-org4d9d78e" class="outline-2">
|
||||
<h2 id="org4d9d78e"><span class="section-number-2">16</span> Source code for the determinant part</h2>
|
||||
<div class="outline-text-2" id="text-16">
|
||||
<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
|
||||
@ -2081,7 +2106,7 @@ 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: 2022-09-10 Sat 19:17</p>
|
||||
<p class="date">Created: 2022-09-13 Tue 09:31</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
158
trex.html
158
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>
|
||||
<!-- 2022-09-10 Sat 19:17 -->
|
||||
<!-- 2022-09-13 Tue 09:31 -->
|
||||
<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="#org09b781b">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org5f3b096">2. Electron (electron group)</a></li>
|
||||
<li><a href="#org449c33c">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org8da4bf9">4. Effective core potentials (ecp group)</a>
|
||||
<li><a href="#org3279fb9">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#orgc831227">2. Electron (electron group)</a></li>
|
||||
<li><a href="#org972a252">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#org6a8277f">4. Effective core potentials (ecp group)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcda760a">4.1. Example</a></li>
|
||||
<li><a href="#org72d7ad6">4.1. Example</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46397f8">5. Basis set (basis group)</a>
|
||||
<li><a href="#org5ec523a">5. Basis set (basis group)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc37331">5.1. Example</a></li>
|
||||
<li><a href="#orgf67d0a2">5.1. Example</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd70a99e">6. Atomic orbitals (ao group)</a>
|
||||
<li><a href="#orga8548ef">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="#orgb58ed66">7. Molecular orbitals (mo group)</a>
|
||||
<li><a href="#org8259bcb">7. Molecular orbitals (mo group)</a>
|
||||
<ul>
|
||||
<li><a href="#org6491ba6">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#orgb2307a0">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
<li><a href="#orgc824f29">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org2523bbc">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org967cbc3">8. Slater determinants (determinant group)</a></li>
|
||||
<li><a href="#orgfcff64a">9. Configuration state functions (csf group)</a></li>
|
||||
<li><a href="#orgfe7d5d1">10. Excited states (state group)</a></li>
|
||||
<li><a href="#org8bf66f2">11. Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org38cdb28">12. Cell (cell group)</a></li>
|
||||
<li><a href="#org316851a">13. Periodic boundary calculations (pbc group)</a></li>
|
||||
<li><a href="#orgc0944b0">14. Quantum Monte Carlo data (qmc group)</a></li>
|
||||
<li><a href="#org081aa26">8. Slater determinants (determinant group)</a></li>
|
||||
<li><a href="#orgb3f4d9c">9. Configuration state functions (csf group)</a></li>
|
||||
<li><a href="#orgff2e628">10. Excited states (state group)</a></li>
|
||||
<li><a href="#org3eab25c">11. Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#orga186234">12. Cell (cell group)</a></li>
|
||||
<li><a href="#org40ced9b">13. Periodic boundary calculations (pbc group)</a></li>
|
||||
<li><a href="#org1700306">14. Quantum Monte Carlo data (qmc group)</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -418,8 +418,8 @@ For determinants, the <code>special</code> attribute is present in the type. Thi
|
||||
means that the source code is not produced by the generator, but hand-written.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org09b781b" class="outline-2">
|
||||
<h2 id="org09b781b"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div id="outline-container-org3279fb9" class="outline-2">
|
||||
<h2 id="org3279fb9"><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 +429,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="org819261f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org853e518" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -510,15 +510,15 @@ then the <code>unsafe</code> attribute value can be manually overwritten (in uns
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f3b096" class="outline-2">
|
||||
<h2 id="org5f3b096"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div id="outline-container-orgc831227" class="outline-2">
|
||||
<h2 id="orgc831227"><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="org57abf34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe6c175" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -564,15 +564,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org449c33c" class="outline-2">
|
||||
<h2 id="org449c33c"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div id="outline-container-org972a252" class="outline-2">
|
||||
<h2 id="org972a252"><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="org8c6386b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org329635d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -639,8 +639,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8da4bf9" class="outline-2">
|
||||
<h2 id="org8da4bf9"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||
<div id="outline-container-org6a8277f" class="outline-2">
|
||||
<h2 id="org6a8277f"><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 +673,7 @@ 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="orgba0ce66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38d83b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -775,8 +775,8 @@ If you encounter the aforementioned issue, please report it to our <a href="http
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcda760a" class="outline-3">
|
||||
<h3 id="orgcda760a"><span class="section-number-3">4.1</span> Example</h3>
|
||||
<div id="outline-container-org72d7ad6" class="outline-3">
|
||||
<h3 id="org72d7ad6"><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 +839,8 @@ power = [
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46397f8" class="outline-2">
|
||||
<h2 id="org46397f8"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div id="outline-container-org5ec523a" class="outline-2">
|
||||
<h2 id="org5ec523a"><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 +893,7 @@ 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="org36f46f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0bae27c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -987,8 +987,8 @@ All the basis set parameters are stored in one-dimensional arrays:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc37331" class="outline-3">
|
||||
<h3 id="orgdc37331"><span class="section-number-3">5.1</span> Example</h3>
|
||||
<div id="outline-container-orgf67d0a2" class="outline-3">
|
||||
<h3 id="orgf67d0a2"><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 +1066,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd70a99e" class="outline-2">
|
||||
<h2 id="orgd70a99e"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div id="outline-container-orga8548ef" class="outline-2">
|
||||
<h2 id="orga8548ef"><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 +1120,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#org46397f8">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org5ec523a">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="org0017345" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org042012b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1974df" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="orgf1974df"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
|
||||
<div id="outline-container-orgad448e7" class="outline-3">
|
||||
<h3 id="ao_one_e"><a id="orgad448e7"></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 +1196,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org9d15fda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbbb8a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1291,8 +1291,8 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97d074d" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org97d074d"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org6ae88df" class="outline-3">
|
||||
<h3 id="ao_two_e"><a id="org6ae88df"></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 +1313,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="org225f8f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa56585" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,10 +1353,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb58ed66" class="outline-2">
|
||||
<h2 id="orgb58ed66"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div id="outline-container-org8259bcb" class="outline-2">
|
||||
<h2 id="org8259bcb"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="org1b780b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92350fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1443,8 +1443,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6491ba6" class="outline-3">
|
||||
<h3 id="org6491ba6"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div id="outline-container-orgc824f29" class="outline-3">
|
||||
<h3 id="orgc824f29"><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 +1452,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="orgb51d089" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb83f228" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1547,8 +1547,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2307a0" class="outline-3">
|
||||
<h3 id="orgb2307a0"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org2523bbc" class="outline-3">
|
||||
<h3 id="org2523bbc"><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 +1556,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org5475a55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29e22b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1596,8 +1596,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org967cbc3" class="outline-2">
|
||||
<h2 id="org967cbc3"><span class="section-number-2">8</span> Slater determinants (determinant group)</h2>
|
||||
<div id="outline-container-org081aa26" class="outline-2">
|
||||
<h2 id="org081aa26"><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 +1639,7 @@ 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="org8169614" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e98cc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1685,8 +1685,8 @@ An illustration on how to read determinants is presented in the <a href="./examp
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcff64a" class="outline-2">
|
||||
<h2 id="orgfcff64a"><span class="section-number-2">9</span> Configuration state functions (csf group)</h2>
|
||||
<div id="outline-container-orgb3f4d9c" class="outline-2">
|
||||
<h2 id="orgb3f4d9c"><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 +1708,7 @@ matrix \(\langle D_I | \psi_J \rangle\) needed to project the CSFs in
|
||||
the basis of Slater determinants.
|
||||
</p>
|
||||
|
||||
<table id="org517e77f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc3470d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1754,8 +1754,8 @@ the basis of Slater determinants.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe7d5d1" class="outline-2">
|
||||
<h2 id="orgfe7d5d1"><span class="section-number-2">10</span> Excited states (state group)</h2>
|
||||
<div id="outline-container-orgff2e628" class="outline-2">
|
||||
<h2 id="orgff2e628"><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.
|
||||
@ -1764,7 +1764,7 @@ correspond to excited state wave functions for the same set of
|
||||
determinants. This is the goal of the present group
|
||||
</p>
|
||||
|
||||
<table id="orgb87296a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc0ad8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1803,8 +1803,8 @@ determinants. This is the goal of the present group
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bf66f2" class="outline-2">
|
||||
<h2 id="org8bf66f2"><span class="section-number-2">11</span> Reduced density matrices (rdm group)</h2>
|
||||
<div id="outline-container-org3eab25c" class="outline-2">
|
||||
<h2 id="org3eab25c"><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 +1857,7 @@ The total energy can be computed as:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3c36387" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bd1214" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1938,10 +1938,10 @@ The total energy can be computed as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38cdb28" class="outline-2">
|
||||
<h2 id="org38cdb28"><span class="section-number-2">12</span> Cell (cell group)</h2>
|
||||
<div id="outline-container-orga186234" class="outline-2">
|
||||
<h2 id="orga186234"><span class="section-number-2">12</span> Cell (cell group)</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<table id="org5506427" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53628fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1987,10 +1987,10 @@ The total energy can be computed as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org316851a" class="outline-2">
|
||||
<h2 id="org316851a"><span class="section-number-2">13</span> Periodic boundary calculations (pbc group)</h2>
|
||||
<div id="outline-container-org40ced9b" class="outline-2">
|
||||
<h2 id="org40ced9b"><span class="section-number-2">13</span> Periodic boundary calculations (pbc group)</h2>
|
||||
<div class="outline-text-2" id="text-13">
|
||||
<table id="org12de937" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae714d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2029,8 +2029,8 @@ The total energy can be computed as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0944b0" class="outline-2">
|
||||
<h2 id="orgc0944b0"><span class="section-number-2">14</span> Quantum Monte Carlo data (qmc group)</h2>
|
||||
<div id="outline-container-org1700306" class="outline-2">
|
||||
<h2 id="org1700306"><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 +2044,7 @@ By convention, the electron coordinates contain first all the electrons
|
||||
of $↑$-spin and then all the $↓$-spin.
|
||||
</p>
|
||||
|
||||
<table id="org6938f00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org839ec36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2099,7 +2099,7 @@ of $↑$-spin and then all the $↓$-spin.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-09-10 Sat 19:17</p>
|
||||
<p class="date">Created: 2022-09-13 Tue 09:31</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