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README.html
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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: 2022-05-19 Thu 15:24</p>
<p class="date">Created: 2022-05-23 Mon 14:15</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
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<head>
<!-- 2022-05-19 Thu 15:24 -->
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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>Examples</title>
@ -333,24 +333,24 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org28ef408">1. Accessing sparse quantities</a>
<li><a href="#org7a0cc35">1. Accessing sparse quantities</a>
<ul>
<li><a href="#org44dfb52">1.1. Fortran</a>
<li><a href="#orgc66fdca">1.1. Fortran</a>
<ul>
<li><a href="#org6139681">1.1.1. Declare Temporary variables</a></li>
<li><a href="#orgf47e428">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org6163eb2">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org2459293">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org0af4f20">1.1.5. Allocate memory</a></li>
<li><a href="#orge47cfa1">1.1.6. Read one-electron quantities</a></li>
<li><a href="#orgcb31bcd">1.1.7. Read two-electron quantities</a>
<li><a href="#org6f7156f">1.1.1. Declare Temporary variables</a></li>
<li><a href="#org38357c4">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#orge70619f">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org4df72ea">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org4be9eae">1.1.5. Allocate memory</a></li>
<li><a href="#org17f20b3">1.1.6. Read one-electron quantities</a></li>
<li><a href="#org75d637b">1.1.7. Read two-electron quantities</a>
<ul>
<li><a href="#org2d2f258">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org5dbe092">1.1.7.2. Reduced density matrix</a></li>
<li><a href="#orgd6ca3df">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org41845e9">1.1.7.2. Reduced density matrix</a></li>
</ul>
</li>
<li><a href="#org69a8b23">1.1.8. Compute the energy</a></li>
<li><a href="#org6374510">1.1.9. Terminate</a></li>
<li><a href="#orgd57fb2f">1.1.8. Compute the energy</a></li>
<li><a href="#orgddfba19">1.1.9. Terminate</a></li>
</ul>
</li>
</ul>
@ -360,12 +360,12 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-org28ef408" class="outline-2">
<h2 id="org28ef408"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
<div id="outline-container-org7a0cc35" class="outline-2">
<h2 id="org7a0cc35"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-org44dfb52" class="outline-3">
<h3 id="org44dfb52"><span class="section-number-3">1.1</span> Fortran</h3>
<div id="outline-container-orgc66fdca" class="outline-3">
<h3 id="orgc66fdca"><span class="section-number-3">1.1</span> Fortran</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">print_energy</span>
@ -411,8 +411,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org6139681" class="outline-4">
<h4 id="org6139681"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
<div id="outline-container-org6f7156f" class="outline-4">
<h4 id="org6f7156f"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
<div class="outline-text-4" id="text-1-1-1">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> i, j, k, l, m</span>
@ -427,8 +427,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-orgf47e428" class="outline-4">
<h4 id="orgf47e428"><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>
<div id="outline-container-org38357c4" class="outline-4">
<h4 id="org38357c4"><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>
<div class="outline-text-4" id="text-1-1-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">call</span> <span style="color: #0000ff;">getarg</span>(1, filename)
@ -444,8 +444,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org6163eb2" class="outline-4">
<h4 id="org6163eb2"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
<div id="outline-container-orge70619f" class="outline-4">
<h4 id="orge70619f"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
<div class="outline-text-4" id="text-1-1-3">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_read_nucleus_repulsion(f, E_nn)
@ -459,8 +459,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org2459293" class="outline-4">
<h4 id="org2459293"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
<div id="outline-container-org4df72ea" class="outline-4">
<h4 id="org4df72ea"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
<div class="outline-text-4" id="text-1-1-4">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_read_mo_num(f, n)
@ -474,8 +474,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org0af4f20" class="outline-4">
<h4 id="org0af4f20"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
<div id="outline-container-org4be9eae" class="outline-4">
<h4 id="org4be9eae"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
<div class="outline-text-4" id="text-1-1-5">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">allocate</span>( D(n,n), h0(n,n) )
@ -487,8 +487,8 @@ W(:,:,:,:) = 0.d0
</div>
</div>
<div id="outline-container-orge47cfa1" class="outline-4">
<h4 id="orge47cfa1"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
<div id="outline-container-org17f20b3" class="outline-4">
<h4 id="org17f20b3"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
<div class="outline-text-4" id="text-1-1-6">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_has_mo_1e_int_core_hamiltonian(f)
@ -520,8 +520,8 @@ rc = trexio_read_rdm_1e(f, D)
</div>
</div>
<div id="outline-container-orgcb31bcd" class="outline-4">
<h4 id="orgcb31bcd"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
<div id="outline-container-org75d637b" class="outline-4">
<h4 id="org75d637b"><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>
Reading is done with OpenMP. Each thread reads its own buffer, and
@ -537,8 +537,8 @@ to be protected in the critical section when modified.
</p>
</div>
<div id="outline-container-org2d2f258" class="outline-5">
<h5 id="org2d2f258"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
<div id="outline-container-orgd6ca3df" class="outline-5">
<h5 id="orgd6ca3df"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
<div class="outline-text-5" id="text-1-1-7-1">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_has_mo_2e_int_eri(f)
@ -587,8 +587,8 @@ icount = BUFSIZE
</div>
</div>
<div id="outline-container-org5dbe092" class="outline-5">
<h5 id="org5dbe092"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
<div id="outline-container-org41845e9" class="outline-5">
<h5 id="org41845e9"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
<div class="outline-text-5" id="text-1-1-7-2">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
@ -632,8 +632,8 @@ icount = bufsize
</div>
</div>
<div id="outline-container-org69a8b23" class="outline-4">
<h4 id="org69a8b23"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
<div id="outline-container-orgd57fb2f" class="outline-4">
<h4 id="orgd57fb2f"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
<div class="outline-text-4" id="text-1-1-8">
<p>
When the orbitals are real, we can use
@ -679,8 +679,8 @@ E = E + E_nn
</div>
</div>
<div id="outline-container-org6374510" class="outline-4">
<h4 id="org6374510"><span class="section-number-4">1.1.9</span> Terminate</h4>
<div id="outline-container-orgddfba19" class="outline-4">
<h4 id="orgddfba19"><span class="section-number-4">1.1.9</span> Terminate</h4>
<div class="outline-text-4" id="text-1-1-9">
<div class="org-src-container">
<pre class="src src-f90"> <span style="color: #a020f0;">deallocate</span>( D, h0, G, W )
@ -695,7 +695,7 @@ E = E + E_nn
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-05-19 Thu 15:24</p>
<p class="date">Created: 2022-05-23 Mon 14:15</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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index.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-19 Thu 15:24 -->
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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>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: 2022-05-19 Thu 15:24</p>
<p class="date">Created: 2022-05-23 Mon 14:15</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
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templator_hdf5.html
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<head>
<!-- 2022-05-19 Thu 15:24 -->
<!-- 2022-05-23 Mon 14:15 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>HDF5 back end</title>
@ -311,23 +311,23 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orga288d56">1. Template for HDF5 definitions</a></li>
<li><a href="#org96d7d56">2. Template for HDF5 structures</a></li>
<li><a href="#org84751b2">3. Template for HDF5 init/deinit</a></li>
<li><a href="#org1084ba3">4. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#org7c1a45e">5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org9048834">6. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#org9cc34b6">7. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org2d5a756">8. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#org849da45">9. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org0abf02a">10. Source code for the determinant part</a></li>
<li><a href="#orgc61eaaa">11. Helper functions</a></li>
<li><a href="#org93a7aba">1. Template for HDF5 definitions</a></li>
<li><a href="#org5108d01">2. Template for HDF5 structures</a></li>
<li><a href="#orgf62a79f">3. Template for HDF5 init/deinit</a></li>
<li><a href="#org84c6cd0">4. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#orgde82ba9">5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org497f572">6. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#org1272937">7. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#orgf1a34c9">8. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#orgecf4129">9. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org47cb97e">10. Source code for the determinant part</a></li>
<li><a href="#org7b506cd">11. Helper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-orga288d56" class="outline-2">
<h2 id="orga288d56"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
<div id="outline-container-org93a7aba" class="outline-2">
<h2 id="org93a7aba"><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>
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org96d7d56" class="outline-2">
<h2 id="org96d7d56"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
<div id="outline-container-org5108d01" class="outline-2">
<h2 id="org5108d01"><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
@ -360,8 +360,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org84751b2" class="outline-2">
<h2 id="org84751b2"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
<div id="outline-container-orgf62a79f" class="outline-2">
<h2 id="orgf62a79f"><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>
@ -466,8 +466,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org1084ba3" class="outline-2">
<h2 id="org1084ba3"><span class="section-number-2">4</span> Template for HDF5 has/read/write a numerical attribute</h2>
<div id="outline-container-org84c6cd0" class="outline-2">
<h2 id="org84c6cd0"><span class="section-number-2">4</span> Template for HDF5 has/read/write a numerical attribute</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>
@ -571,8 +571,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org7c1a45e" class="outline-2">
<h2 id="org7c1a45e"><span class="section-number-2">5</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
<div id="outline-container-orgde82ba9" class="outline-2">
<h2 id="orgde82ba9"><span class="section-number-2">5</span> Template for HDF5 has/read/write a dataset of numerical data</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>
@ -706,8 +706,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org9048834" class="outline-2">
<h2 id="org9048834"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
<div id="outline-container-org497f572" class="outline-2">
<h2 id="org497f572"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
<div class="outline-text-2" id="text-6">
<p>
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
@ -910,8 +910,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
<div id="outline-container-org9cc34b6" class="outline-2">
<h2 id="org9cc34b6"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of strings</h2>
<div id="outline-container-org1272937" class="outline-2">
<h2 id="org1272937"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of strings</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>
@ -1109,8 +1109,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
<div id="outline-container-org2d5a756" class="outline-2">
<h2 id="org2d5a756"><span class="section-number-2">8</span> Template for HDF5 has/read/write a string attribute</h2>
<div id="outline-container-orgf1a34c9" class="outline-2">
<h2 id="orgf1a34c9"><span class="section-number-2">8</span> Template for HDF5 has/read/write a string attribute</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>
@ -1237,8 +1237,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
</div>
<div id="outline-container-org849da45" class="outline-2">
<h2 id="org849da45"><span class="section-number-2">9</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div id="outline-container-orgecf4129" class="outline-2">
<h2 id="orgecf4129"><span class="section-number-2">9</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div class="outline-text-2" id="text-9">
<p>
<b><b>Note:</b></b> in early versions of the HDF5 library (v &lt; 1.10) unlinking an object was not working as expected
@ -1278,8 +1278,8 @@ Thus, any corrupted/lost file space will remain in the first file. The use of <c
</div>
</div>
<div id="outline-container-org0abf02a" class="outline-2">
<h2 id="org0abf02a"><span class="section-number-2">10</span> Source code for the determinant part</h2>
<div id="outline-container-org47cb97e" class="outline-2">
<h2 id="org47cb97e"><span class="section-number-2">10</span> Source code for the determinant part</h2>
<div class="outline-text-2" id="text-10">
<p>
Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled.
@ -1532,8 +1532,8 @@ Size specifies the number of data items (e.g. determinants) to process.
</div>
</div>
<div id="outline-container-orgc61eaaa" class="outline-2">
<h2 id="orgc61eaaa"><span class="section-number-2">11</span> Helper functions</h2>
<div id="outline-container-org7b506cd" class="outline-2">
<h2 id="org7b506cd"><span class="section-number-2">11</span> Helper functions</h2>
<div class="outline-text-2" id="text-11">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1796,7 +1796,7 @@ 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: 2022-05-19 Thu 15:24</p>
<p class="date">Created: 2022-05-23 Mon 14:15</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

88
templator_text.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-19 Thu 15:24 -->
<!-- 2022-05-23 Mon 14:15 -->
<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>
@ -311,20 +311,20 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orga935dd8">1. Template for group-related structures in text back end</a></li>
<li><a href="#org87a7fdc">2. Template for general structure in text back end</a></li>
<li><a href="#orgafd951f">3. Initialize function (constant part)</a></li>
<li><a href="#orgcf521f9">4. Deinitialize function (templated part)</a></li>
<li><a href="#orge334616">5. Template for text read a group</a></li>
<li><a href="#org823c20f">6. Template for text flush a group</a></li>
<li><a href="#orga8cfc76">7. Template for text free memory</a></li>
<li><a href="#org3d1b9a4">8. Template for has/read/write a numerical attribute</a></li>
<li><a href="#org80472c9">9. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#org0ea5123">10. Template for has/read/write a dataset of strings</a></li>
<li><a href="#orgcc92c82">11. Template for has/read/write a string attribute</a></li>
<li><a href="#org15d67fe">12. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#org1145665">13. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#orgb99d426">14. Source code for the determinant part</a></li>
<li><a href="#org1338246">1. Template for group-related structures in text back end</a></li>
<li><a href="#org13e7ef2">2. Template for general structure in text back end</a></li>
<li><a href="#orgf2ebef0">3. Initialize function (constant part)</a></li>
<li><a href="#org49d8f89">4. Deinitialize function (templated part)</a></li>
<li><a href="#org95149fc">5. Template for text read a group</a></li>
<li><a href="#orgebfa46f">6. Template for text flush a group</a></li>
<li><a href="#org9574c65">7. Template for text free memory</a></li>
<li><a href="#orgf6582d7">8. Template for has/read/write a numerical attribute</a></li>
<li><a href="#org3bc0e88">9. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#org73e2d01">10. Template for has/read/write a dataset of strings</a></li>
<li><a href="#org8becc90">11. Template for has/read/write a string attribute</a></li>
<li><a href="#orge939e9a">12. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#orgdcecc60">13. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#org228d350">14. Source code for the determinant part</a></li>
</ul>
</div>
</div>
@ -346,8 +346,8 @@ directory.
The file is written when closed, or when the flush function is called.
</p>
<div id="outline-container-orga935dd8" class="outline-2">
<h2 id="orga935dd8"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
<div id="outline-container-org1338246" class="outline-2">
<h2 id="org1338246"><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 {
@ -366,8 +366,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-org87a7fdc" class="outline-2">
<h2 id="org87a7fdc"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
<div id="outline-container-org13e7ef2" class="outline-2">
<h2 id="org13e7ef2"><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
@ -387,8 +387,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgafd951f" class="outline-2">
<h2 id="orgafd951f"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
<div id="outline-container-orgf2ebef0" class="outline-2">
<h2 id="orgf2ebef0"><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;">trexio_exit_code</span>
@ -531,8 +531,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgcf521f9" class="outline-2">
<h2 id="orgcf521f9"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
<div id="outline-container-org49d8f89" class="outline-2">
<h2 id="org49d8f89"><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>
@ -554,8 +554,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orge334616" class="outline-2">
<h2 id="orge334616"><span class="section-number-2">5</span> Template for text read a group</h2>
<div id="outline-container-org95149fc" class="outline-2">
<h2 id="org95149fc"><span class="section-number-2">5</span> Template for text read a group</h2>
<div class="outline-text-2" id="text-5">
<div class="org-src-container">
<pre class="src src-c">$group$_t*
@ -779,8 +779,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org823c20f" class="outline-2">
<h2 id="org823c20f"><span class="section-number-2">6</span> Template for text flush a group</h2>
<div id="outline-container-orgebfa46f" class="outline-2">
<h2 id="orgebfa46f"><span class="section-number-2">6</span> Template for text flush a group</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>
@ -844,8 +844,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-orga8cfc76" class="outline-2">
<h2 id="orga8cfc76"><span class="section-number-2">7</span> Template for text free memory</h2>
<div id="outline-container-org9574c65" class="outline-2">
<h2 id="org9574c65"><span class="section-number-2">7</span> Template for text free memory</h2>
<div class="outline-text-2" id="text-7">
<p>
Memory is allocated when reading. The following function frees memory.
@ -914,8 +914,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
</div>
</div>
<div id="outline-container-org3d1b9a4" class="outline-2">
<h2 id="org3d1b9a4"><span class="section-number-2">8</span> Template for has/read/write a numerical attribute</h2>
<div id="outline-container-orgf6582d7" class="outline-2">
<h2 id="orgf6582d7"><span class="section-number-2">8</span> Template for has/read/write a numerical attribute</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>
@ -978,8 +978,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
</div>
</div>
<div id="outline-container-org80472c9" class="outline-2">
<h2 id="org80472c9"><span class="section-number-2">9</span> Template for has/read/write a dataset of numerical data</h2>
<div id="outline-container-org3bc0e88" class="outline-2">
<h2 id="org3bc0e88"><span class="section-number-2">9</span> Template for has/read/write a dataset of numerical data</h2>
<div class="outline-text-2" id="text-9">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1075,8 +1075,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org0ea5123" class="outline-2">
<h2 id="org0ea5123"><span class="section-number-2">10</span> Template for has/read/write a dataset of strings</h2>
<div id="outline-container-org73e2d01" class="outline-2">
<h2 id="org73e2d01"><span class="section-number-2">10</span> Template for has/read/write a dataset of strings</h2>
<div class="outline-text-2" id="text-10">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1177,8 +1177,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgcc92c82" class="outline-2">
<h2 id="orgcc92c82"><span class="section-number-2">11</span> Template for has/read/write a string attribute</h2>
<div id="outline-container-org8becc90" class="outline-2">
<h2 id="org8becc90"><span class="section-number-2">11</span> Template for has/read/write a string attribute</h2>
<div class="outline-text-2" id="text-11">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1252,8 +1252,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org15d67fe" class="outline-2">
<h2 id="org15d67fe"><span class="section-number-2">12</span> Template for has/read/write the dataset of sparse data</h2>
<div id="outline-container-orge939e9a" class="outline-2">
<h2 id="orge939e9a"><span class="section-number-2">12</span> Template for has/read/write the dataset of sparse data</h2>
<div class="outline-text-2" id="text-12">
<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
@ -1526,8 +1526,8 @@ User provides indices and values of the sparse array as two separate variables.
</div>
</div>
<div id="outline-container-org1145665" class="outline-2">
<h2 id="org1145665"><span class="section-number-2">13</span> Template for text delete a group (UNSAFE mode)</h2>
<div id="outline-container-orgdcecc60" class="outline-2">
<h2 id="orgdcecc60"><span class="section-number-2">13</span> Template for text delete a group (UNSAFE mode)</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>
@ -1555,8 +1555,8 @@ User provides indices and values of the sparse array as two separate variables.
</div>
</div>
<div id="outline-container-orgb99d426" class="outline-2">
<h2 id="orgb99d426"><span class="section-number-2">14</span> Source code for the determinant part</h2>
<div id="outline-container-org228d350" class="outline-2">
<h2 id="org228d350"><span class="section-number-2">14</span> Source code for the determinant part</h2>
<div class="outline-text-2" id="text-14">
<p>
Each array is stored in a separate <code>.txt</code> file due to the fact that determinant I/O has to be decoupled
@ -1960,7 +1960,7 @@ 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: 2022-05-19 Thu 15:24</p>
<p class="date">Created: 2022-05-23 Mon 14:15</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

134
trex.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-19 Thu 15:24 -->
<!-- 2022-05-23 Mon 14:15 -->
<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>
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org582bbd5">1. Metadata (metadata group)</a></li>
<li><a href="#orgb13b58f">2. Electron (electron group)</a></li>
<li><a href="#orgf3e13de">3. Nucleus (nucleus group)</a></li>
<li><a href="#org6707717">4. Effective core potentials (ecp group)</a>
<li><a href="#org712a897">1. Metadata (metadata group)</a></li>
<li><a href="#orgfa01bb5">2. Electron (electron group)</a></li>
<li><a href="#orgc22e709">3. Nucleus (nucleus group)</a></li>
<li><a href="#org4281443">4. Effective core potentials (ecp group)</a>
<ul>
<li><a href="#orga927028">4.1. Example</a></li>
<li><a href="#org677a847">4.1. Example</a></li>
</ul>
</li>
<li><a href="#orgb2f693e">5. Basis set (basis group)</a>
<li><a href="#orgd7388a4">5. Basis set (basis group)</a>
<ul>
<li><a href="#orgf02bf30">5.1. Example</a></li>
<li><a href="#orgf5bab74">5.1. Example</a></li>
</ul>
</li>
<li><a href="#org0e7fe15">6. Atomic orbitals (ao group)</a>
<li><a href="#orgaf80311">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="#orgef9063d">7. Molecular orbitals (mo group)</a>
<li><a href="#org296ba11">7. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#org2b0f071">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org7272da5">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
<li><a href="#orgb3de240">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org39b5842">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#org985fa0d">8. Slater determinants (determinant group)</a></li>
<li><a href="#orgea345e2">9. Excited states (state group)</a></li>
<li><a href="#org9c1d174">10. Reduced density matrices (rdm group)</a></li>
<li><a href="#org50d3ff1">11. Quantum Monte Carlo data (qmc group)</a></li>
<li><a href="#org96234d2">8. Slater determinants (determinant group)</a></li>
<li><a href="#org0015a8e">9. Excited states (state group)</a></li>
<li><a href="#orga440bbc">10. Reduced density matrices (rdm group)</a></li>
<li><a href="#orgc664a83">11. Quantum Monte Carlo data (qmc group)</a></li>
</ul>
</div>
</div>
@ -411,8 +411,8 @@ the <a href="./examples.html">examples</a>.
</p>
<div id="outline-container-org582bbd5" class="outline-2">
<h2 id="org582bbd5"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-org712a897" class="outline-2">
<h2 id="org712a897"><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
@ -422,7 +422,7 @@ which have participated to the creation of the file, a list of
authors of the file, and a textual description.
</p>
<table id="org55b96de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge3cf60a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -503,15 +503,15 @@ then the <code>unsafe</code> attribute value can be manually overwritten (in uns
</div>
</div>
<div id="outline-container-orgb13b58f" class="outline-2">
<h2 id="orgb13b58f"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div id="outline-container-orgfa01bb5" class="outline-2">
<h2 id="orgfa01bb5"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div class="outline-text-2" id="text-2">
<p>
We consider wave functions expressed in the spin-free formalism, where
the number of &uarr; and &darr; electrons is fixed.
</p>
<table id="org6be37e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org95b7787" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -557,15 +557,15 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-orgf3e13de" class="outline-2">
<h2 id="orgf3e13de"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
<div id="outline-container-orgc22e709" class="outline-2">
<h2 id="orgc22e709"><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="org8eba686" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org7b33a58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -632,8 +632,8 @@ given in Cartesian \((x,y,z)\) format.
</div>
</div>
<div id="outline-container-org6707717" class="outline-2">
<h2 id="org6707717"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
<div id="outline-container-org4281443" class="outline-2">
<h2 id="org4281443"><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
@ -666,7 +666,7 @@ 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="org39371ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8d6d4f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -768,8 +768,8 @@ If you encounter the aforementioned issue, please report it to our <a href="http
</p>
</div>
<div id="outline-container-orga927028" class="outline-3">
<h3 id="orga927028"><span class="section-number-3">4.1</span> Example</h3>
<div id="outline-container-org677a847" class="outline-3">
<h3 id="org677a847"><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
@ -832,8 +832,8 @@ power = [
</div>
</div>
<div id="outline-container-orgb2f693e" class="outline-2">
<h2 id="orgb2f693e"><span class="section-number-2">5</span> Basis set (basis group)</h2>
<div id="outline-container-orgd7388a4" class="outline-2">
<h2 id="orgd7388a4"><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
@ -886,7 +886,7 @@ 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="orgaebc136" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgf98c920" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -980,8 +980,8 @@ All the basis set parameters are stored in one-dimensional arrays:
</table>
</div>
<div id="outline-container-orgf02bf30" class="outline-3">
<h3 id="orgf02bf30"><span class="section-number-3">5.1</span> Example</h3>
<div id="outline-container-orgf5bab74" class="outline-3">
<h3 id="orgf5bab74"><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
@ -1059,8 +1059,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-org0e7fe15" class="outline-2">
<h2 id="org0e7fe15"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
<div id="outline-container-orgaf80311" class="outline-2">
<h2 id="orgaf80311"><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
@ -1113,13 +1113,13 @@ shell, as in the GAMESS convention where
<p>
In such a case, one should set the normalization of the shell (in
the <a href="#orgb2f693e">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
the <a href="#orgd7388a4">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="orgeedfcf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgde68906" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1171,8 +1171,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
</table>
</div>
<div id="outline-container-orgee341a6" class="outline-3">
<h3 id="ao_one_e"><a id="orgee341a6"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
<div id="outline-container-org0d5d6ee" class="outline-3">
<h3 id="ao_one_e"><a id="org0d5d6ee"></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}}
@ -1189,7 +1189,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="org670882d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org1b7334d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1249,8 +1249,8 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-org3c280d2" class="outline-3">
<h3 id="ao_two_e"><a id="org3c280d2"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
<div id="outline-container-org46b0c12" class="outline-3">
<h3 id="ao_two_e"><a id="org46b0c12"></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
@ -1271,7 +1271,7 @@ notation.
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
</ul>
<table id="org0a631ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3bd4f8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1311,10 +1311,10 @@ notation.
</div>
</div>
<div id="outline-container-orgef9063d" class="outline-2">
<h2 id="orgef9063d"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div id="outline-container-org296ba11" class="outline-2">
<h2 id="org296ba11"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div class="outline-text-2" id="text-7">
<table id="orgabaf615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org525872a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1380,8 +1380,8 @@ notation.
</table>
</div>
<div id="outline-container-org2b0f071" class="outline-3">
<h3 id="org2b0f071"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
<div id="outline-container-orgb3de240" class="outline-3">
<h3 id="orgb3de240"><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
@ -1389,7 +1389,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org3e7d3ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org17f47df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1449,8 +1449,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org7272da5" class="outline-3">
<h3 id="org7272da5"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
<div id="outline-container-org39b5842" class="outline-3">
<h3 id="org39b5842"><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
@ -1458,7 +1458,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org1d596df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org5c0014b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1498,8 +1498,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org985fa0d" class="outline-2">
<h2 id="org985fa0d"><span class="section-number-2">8</span> Slater determinants (determinant group)</h2>
<div id="outline-container-org96234d2" class="outline-2">
<h2 id="org96234d2"><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 \(\Psi\)
@ -1532,7 +1532,7 @@ where \(\alpha\) and \(\beta\) denote $&uarr;$-spin and $&darr;$-spin electrons,
\(n\uparrow\) and \(n\downarrow\) correspond to <code>electron.up_num</code> and <code>electron.dn_num</code>, respectively.
</p>
<table id="org0393b72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc163fc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1578,8 +1578,8 @@ where \(\alpha\) and \(\beta\) denote $&uarr;$-spin and $&darr;$-spin electrons,
</div>
</div>
<div id="outline-container-orgea345e2" class="outline-2">
<h2 id="orgea345e2"><span class="section-number-2">9</span> Excited states (state group)</h2>
<div id="outline-container-org0015a8e" class="outline-2">
<h2 id="org0015a8e"><span class="section-number-2">9</span> Excited states (state group)</h2>
<div class="outline-text-2" id="text-9">
<p>
By default, the <code>determinant</code> group corresponds to the ground state.
@ -1588,7 +1588,7 @@ correspond to excited state wave functions for the same set of
determinants. This is the goal of the present group
</p>
<table id="org9ba5494" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org1fa803c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1627,8 +1627,8 @@ determinants. This is the goal of the present group
</div>
</div>
<div id="outline-container-org9c1d174" class="outline-2">
<h2 id="org9c1d174"><span class="section-number-2">10</span> Reduced density matrices (rdm group)</h2>
<div id="outline-container-orga440bbc" class="outline-2">
<h2 id="orga440bbc"><span class="section-number-2">10</span> Reduced density matrices (rdm group)</h2>
<div class="outline-text-2" id="text-10">
<p>
The reduced density matrices are defined in the basis of molecular
@ -1681,7 +1681,7 @@ The total energy can be computed as:
\]
</p>
<table id="orgc86553d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgd2acc31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1762,8 +1762,8 @@ The total energy can be computed as:
</div>
</div>
<div id="outline-container-org50d3ff1" class="outline-2">
<h2 id="org50d3ff1"><span class="section-number-2">11</span> Quantum Monte Carlo data (qmc group)</h2>
<div id="outline-container-orgc664a83" class="outline-2">
<h2 id="orgc664a83"><span class="section-number-2">11</span> Quantum Monte Carlo data (qmc group)</h2>
<div class="outline-text-2" id="text-11">
<p>
In quantum Monte Carlo calculations, the wave function is evaluated
@ -1777,7 +1777,7 @@ By convention, the electron coordinates contain first all the electrons
of $&uarr;$-spin and then all the $&darr;$-spin.
</p>
<table id="org46d2392" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org234d047" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1832,7 +1832,7 @@ of $&uarr;$-spin and then all the $&darr;$-spin.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-05-19 Thu 15:24</p>
<p class="date">Created: 2022-05-23 Mon 14:15</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>