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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: 2022-06-01 Wed 15:43</p>
<p class="date">Created: 2022-06-01 Wed 15:54</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
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<head>
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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="#org3edb4d9">1. Accessing sparse quantities</a>
<li><a href="#org4c666b8">1. Accessing sparse quantities</a>
<ul>
<li><a href="#org30c4746">1.1. Fortran</a>
<li><a href="#org70a1d12">1.1. Fortran</a>
<ul>
<li><a href="#org2a1c3a3">1.1.1. Declare Temporary variables</a></li>
<li><a href="#orgd9932db">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org6309a4f">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org0854012">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org76526c4">1.1.5. Allocate memory</a></li>
<li><a href="#orgbcea7a7">1.1.6. Read one-electron quantities</a></li>
<li><a href="#org6b70718">1.1.7. Read two-electron quantities</a>
<li><a href="#org78c2ff6">1.1.1. Declare Temporary variables</a></li>
<li><a href="#orgdee1229">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org5f1f0ac">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org933ba22">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#orgaa55642">1.1.5. Allocate memory</a></li>
<li><a href="#orge73e54a">1.1.6. Read one-electron quantities</a></li>
<li><a href="#org6b46478">1.1.7. Read two-electron quantities</a>
<ul>
<li><a href="#orgdca8faf">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org8212a2c">1.1.7.2. Reduced density matrix</a></li>
<li><a href="#org34a583a">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org13802dc">1.1.7.2. Reduced density matrix</a></li>
</ul>
</li>
<li><a href="#org4a592a3">1.1.8. Compute the energy</a></li>
<li><a href="#orgcd5856e">1.1.9. Terminate</a></li>
<li><a href="#orgb3b4ed6">1.1.8. Compute the energy</a></li>
<li><a href="#orgbc025a5">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-org3edb4d9" class="outline-2">
<h2 id="org3edb4d9"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
<div id="outline-container-org4c666b8" class="outline-2">
<h2 id="org4c666b8"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-org30c4746" class="outline-3">
<h3 id="org30c4746"><span class="section-number-3">1.1</span> Fortran</h3>
<div id="outline-container-org70a1d12" class="outline-3">
<h3 id="org70a1d12"><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-org2a1c3a3" class="outline-4">
<h4 id="org2a1c3a3"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
<div id="outline-container-org78c2ff6" class="outline-4">
<h4 id="org78c2ff6"><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-orgd9932db" class="outline-4">
<h4 id="orgd9932db"><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-orgdee1229" class="outline-4">
<h4 id="orgdee1229"><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-org6309a4f" class="outline-4">
<h4 id="org6309a4f"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
<div id="outline-container-org5f1f0ac" class="outline-4">
<h4 id="org5f1f0ac"><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-org0854012" class="outline-4">
<h4 id="org0854012"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
<div id="outline-container-org933ba22" class="outline-4">
<h4 id="org933ba22"><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-org76526c4" class="outline-4">
<h4 id="org76526c4"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
<div id="outline-container-orgaa55642" class="outline-4">
<h4 id="orgaa55642"><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-orgbcea7a7" class="outline-4">
<h4 id="orgbcea7a7"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
<div id="outline-container-orge73e54a" class="outline-4">
<h4 id="orge73e54a"><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-org6b70718" class="outline-4">
<h4 id="org6b70718"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
<div id="outline-container-org6b46478" class="outline-4">
<h4 id="org6b46478"><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-orgdca8faf" class="outline-5">
<h5 id="orgdca8faf"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
<div id="outline-container-org34a583a" class="outline-5">
<h5 id="org34a583a"><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-org8212a2c" class="outline-5">
<h5 id="org8212a2c"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
<div id="outline-container-org13802dc" class="outline-5">
<h5 id="org13802dc"><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-org4a592a3" class="outline-4">
<h4 id="org4a592a3"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
<div id="outline-container-orgb3b4ed6" class="outline-4">
<h4 id="orgb3b4ed6"><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-orgcd5856e" class="outline-4">
<h4 id="orgcd5856e"><span class="section-number-4">1.1.9</span> Terminate</h4>
<div id="outline-container-orgbc025a5" class="outline-4">
<h4 id="orgbc025a5"><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: 2022-06-01 Wed 15:43</p>
<p class="date">Created: 2022-06-01 Wed 15:53</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>
<!-- 2022-06-01 Wed 15:43 -->
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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: 2022-06-01 Wed 15:43</p>
<p class="date">Created: 2022-06-01 Wed 15:54</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
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<head>
<!-- 2022-06-01 Wed 15:43 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>HDF5 back end</title>
@ -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="#orge8f5e3c">1. Template for HDF5 definitions</a></li>
<li><a href="#org8885ce3">2. Template for HDF5 structures</a></li>
<li><a href="#org15ba074">3. Template for HDF5 init/deinit</a></li>
<li><a href="#orgdb41347">4. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#orga68e3ac">5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org77c1744">6. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#org9012595">7. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org7f80d4f">8. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#org088aa2e">9. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org781470c">10. Source code for the determinant part</a></li>
<li><a href="#org7182b4f">11. Helper functions</a></li>
<li><a href="#org5969208">1. Template for HDF5 definitions</a></li>
<li><a href="#orge7e52cd">2. Template for HDF5 structures</a></li>
<li><a href="#org41378c5">3. Template for HDF5 init/deinit</a></li>
<li><a href="#org8e994cf">4. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#org51d8099">5. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org0049f98">6. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#org4300193">7. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#orgc986c1e">8. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#org4ec2535">9. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org2829cc2">10. Source code for the determinant part</a></li>
<li><a href="#org86ecd6f">11. Helper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-orge8f5e3c" class="outline-2">
<h2 id="orge8f5e3c"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
<div id="outline-container-org5969208" class="outline-2">
<h2 id="org5969208"><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-org8885ce3" class="outline-2">
<h2 id="org8885ce3"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
<div id="outline-container-orge7e52cd" class="outline-2">
<h2 id="orge7e52cd"><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-org15ba074" class="outline-2">
<h2 id="org15ba074"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
<div id="outline-container-org41378c5" class="outline-2">
<h2 id="org41378c5"><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-orgdb41347" class="outline-2">
<h2 id="orgdb41347"><span class="section-number-2">4</span> Template for HDF5 has/read/write a numerical attribute</h2>
<div id="outline-container-org8e994cf" class="outline-2">
<h2 id="org8e994cf"><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-orga68e3ac" class="outline-2">
<h2 id="orga68e3ac"><span class="section-number-2">5</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
<div id="outline-container-org51d8099" class="outline-2">
<h2 id="org51d8099"><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-org77c1744" class="outline-2">
<h2 id="org77c1744"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
<div id="outline-container-org0049f98" class="outline-2">
<h2 id="org0049f98"><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-org9012595" class="outline-2">
<h2 id="org9012595"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of strings</h2>
<div id="outline-container-org4300193" class="outline-2">
<h2 id="org4300193"><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-org7f80d4f" class="outline-2">
<h2 id="org7f80d4f"><span class="section-number-2">8</span> Template for HDF5 has/read/write a string attribute</h2>
<div id="outline-container-orgc986c1e" class="outline-2">
<h2 id="orgc986c1e"><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-org088aa2e" class="outline-2">
<h2 id="org088aa2e"><span class="section-number-2">9</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div id="outline-container-org4ec2535" class="outline-2">
<h2 id="org4ec2535"><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-org781470c" class="outline-2">
<h2 id="org781470c"><span class="section-number-2">10</span> Source code for the determinant part</h2>
<div id="outline-container-org2829cc2" class="outline-2">
<h2 id="org2829cc2"><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-org7182b4f" class="outline-2">
<h2 id="org7182b4f"><span class="section-number-2">11</span> Helper functions</h2>
<div id="outline-container-org86ecd6f" class="outline-2">
<h2 id="org86ecd6f"><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: 2022-06-01 Wed 15:43</p>
<p class="date">Created: 2022-06-01 Wed 15:53</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>
<!-- 2022-06-01 Wed 15:43 -->
<!-- 2022-06-01 Wed 15:53 -->
<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="#org516033d">1. Template for group-related structures in text back end</a></li>
<li><a href="#orge4d1519">2. Template for general structure in text back end</a></li>
<li><a href="#org888f2eb">3. Initialize function (constant part)</a></li>
<li><a href="#orgeda568e">4. Deinitialize function (templated part)</a></li>
<li><a href="#org37274ac">5. Template for text read a group</a></li>
<li><a href="#org9d8d501">6. Template for text flush a group</a></li>
<li><a href="#orgcb7cbf8">7. Template for text free memory</a></li>
<li><a href="#orgf2bf2ef">8. Template for has/read/write a numerical attribute</a></li>
<li><a href="#org3e7c909">9. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#org7b1ae7f">10. Template for has/read/write a dataset of strings</a></li>
<li><a href="#org569b07c">11. Template for has/read/write a string attribute</a></li>
<li><a href="#org5f48eda">12. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#orgc2ef069">13. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#orgd478db3">14. Source code for the determinant part</a></li>
<li><a href="#orgcb59547">1. Template for group-related structures in text back end</a></li>
<li><a href="#orgec2984b">2. Template for general structure in text back end</a></li>
<li><a href="#org75dff24">3. Initialize function (constant part)</a></li>
<li><a href="#org36cc42f">4. Deinitialize function (templated part)</a></li>
<li><a href="#orgd2f2dbc">5. Template for text read a group</a></li>
<li><a href="#org60675cc">6. Template for text flush a group</a></li>
<li><a href="#org8af0f14">7. Template for text free memory</a></li>
<li><a href="#org65493be">8. Template for has/read/write a numerical attribute</a></li>
<li><a href="#orgbc52669">9. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#org6ed24e7">10. Template for has/read/write a dataset of strings</a></li>
<li><a href="#orgdad5985">11. Template for has/read/write a string attribute</a></li>
<li><a href="#orgc1058d7">12. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#orgd803665">13. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#org76638d2">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-org516033d" class="outline-2">
<h2 id="org516033d"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
<div id="outline-container-orgcb59547" class="outline-2">
<h2 id="orgcb59547"><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-orge4d1519" class="outline-2">
<h2 id="orge4d1519"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
<div id="outline-container-orgec2984b" class="outline-2">
<h2 id="orgec2984b"><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-org888f2eb" class="outline-2">
<h2 id="org888f2eb"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
<div id="outline-container-org75dff24" class="outline-2">
<h2 id="org75dff24"><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-orgeda568e" class="outline-2">
<h2 id="orgeda568e"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
<div id="outline-container-org36cc42f" class="outline-2">
<h2 id="org36cc42f"><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-org37274ac" class="outline-2">
<h2 id="org37274ac"><span class="section-number-2">5</span> Template for text read a group</h2>
<div id="outline-container-orgd2f2dbc" class="outline-2">
<h2 id="orgd2f2dbc"><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-org9d8d501" class="outline-2">
<h2 id="org9d8d501"><span class="section-number-2">6</span> Template for text flush a group</h2>
<div id="outline-container-org60675cc" class="outline-2">
<h2 id="org60675cc"><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-orgcb7cbf8" class="outline-2">
<h2 id="orgcb7cbf8"><span class="section-number-2">7</span> Template for text free memory</h2>
<div id="outline-container-org8af0f14" class="outline-2">
<h2 id="org8af0f14"><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-orgf2bf2ef" class="outline-2">
<h2 id="orgf2bf2ef"><span class="section-number-2">8</span> Template for has/read/write a numerical attribute</h2>
<div id="outline-container-org65493be" class="outline-2">
<h2 id="org65493be"><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-org3e7c909" class="outline-2">
<h2 id="org3e7c909"><span class="section-number-2">9</span> Template for has/read/write a dataset of numerical data</h2>
<div id="outline-container-orgbc52669" class="outline-2">
<h2 id="orgbc52669"><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-org7b1ae7f" class="outline-2">
<h2 id="org7b1ae7f"><span class="section-number-2">10</span> Template for has/read/write a dataset of strings</h2>
<div id="outline-container-org6ed24e7" class="outline-2">
<h2 id="org6ed24e7"><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-org569b07c" class="outline-2">
<h2 id="org569b07c"><span class="section-number-2">11</span> Template for has/read/write a string attribute</h2>
<div id="outline-container-orgdad5985" class="outline-2">
<h2 id="orgdad5985"><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-org5f48eda" class="outline-2">
<h2 id="org5f48eda"><span class="section-number-2">12</span> Template for has/read/write the dataset of sparse data</h2>
<div id="outline-container-orgc1058d7" class="outline-2">
<h2 id="orgc1058d7"><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-orgc2ef069" class="outline-2">
<h2 id="orgc2ef069"><span class="section-number-2">13</span> Template for text delete a group (UNSAFE mode)</h2>
<div id="outline-container-orgd803665" class="outline-2">
<h2 id="orgd803665"><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-orgd478db3" class="outline-2">
<h2 id="orgd478db3"><span class="section-number-2">14</span> Source code for the determinant part</h2>
<div id="outline-container-org76638d2" class="outline-2">
<h2 id="org76638d2"><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: 2022-06-01 Wed 15:43</p>
<p class="date">Created: 2022-06-01 Wed 15:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

150
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>
<!-- 2022-06-01 Wed 15:43 -->
<!-- 2022-06-01 Wed 15:54 -->
<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>
@ -333,37 +333,37 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org7032a55">1. Metadata (metadata group)</a></li>
<li><a href="#org8b27390">2. Electron (electron group)</a></li>
<li><a href="#org864b741">3. Nucleus (nucleus group)</a></li>
<li><a href="#orgb4569a5">4. Effective core potentials (ecp group)</a>
<li><a href="#org21b65c9">1. Metadata (metadata group)</a></li>
<li><a href="#org25c3d8f">2. Electron (electron group)</a></li>
<li><a href="#org3c8bcee">3. Nucleus (nucleus group)</a></li>
<li><a href="#org7a9270a">4. Effective core potentials (ecp group)</a>
<ul>
<li><a href="#org716b71e">4.1. Example</a></li>
<li><a href="#orgbca80b6">4.1. Example</a></li>
</ul>
</li>
<li><a href="#orgcce8f0f">5. Basis set (basis group)</a>
<li><a href="#org85184ed">5. Basis set (basis group)</a>
<ul>
<li><a href="#org6c7d73f">5.1. Example</a></li>
<li><a href="#org8ab5def">5.1. Example</a></li>
</ul>
</li>
<li><a href="#orge95f13c">6. Atomic orbitals (ao group)</a>
<li><a href="#org83e475a">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="#orgf51e7ea">7. Molecular orbitals (mo group)</a>
<li><a href="#orgc6a47d1">7. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#orga09c193">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org72fbd7c">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
<li><a href="#org1b873ef">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#orgdc5affc">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#org796bef1">8. Slater determinants (determinant group)</a></li>
<li><a href="#org97e2b79">9. Excited states (state group)</a></li>
<li><a href="#orga93e011">10. Reduced density matrices (rdm group)</a></li>
<li><a href="#org702c4f0">11. Cell (cell group)</a></li>
<li><a href="#org86c2fa3">12. Periodic boundary calculations (pbc group)</a></li>
<li><a href="#org9689cf9">13. Quantum Monte Carlo data (qmc group)</a></li>
<li><a href="#orgb29692f">8. Slater determinants (determinant group)</a></li>
<li><a href="#orgf0b4523">9. Excited states (state group)</a></li>
<li><a href="#org5d0350c">10. Reduced density matrices (rdm group)</a></li>
<li><a href="#org34fa682">11. Cell (cell group)</a></li>
<li><a href="#orgd66e9bb">12. Periodic boundary calculations (pbc group)</a></li>
<li><a href="#org68b2745">13. Quantum Monte Carlo data (qmc group)</a></li>
</ul>
</div>
</div>
@ -413,8 +413,8 @@ the <a href="./examples.html">examples</a>.
</p>
<div id="outline-container-org7032a55" class="outline-2">
<h2 id="org7032a55"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-org21b65c9" class="outline-2">
<h2 id="org21b65c9"><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
@ -424,7 +424,7 @@ which have participated to the creation of the file, a list of
authors of the file, and a textual description.
</p>
<table id="org756f0d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgb3fac12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -505,15 +505,15 @@ then the <code>unsafe</code> attribute value can be manually overwritten (in uns
</div>
</div>
<div id="outline-container-org8b27390" class="outline-2">
<h2 id="org8b27390"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div id="outline-container-org25c3d8f" class="outline-2">
<h2 id="org25c3d8f"><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="orge70f96b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org46ec9ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -559,15 +559,15 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-org864b741" class="outline-2">
<h2 id="org864b741"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
<div id="outline-container-org3c8bcee" class="outline-2">
<h2 id="org3c8bcee"><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="org7aaac4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org7c25aff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -634,8 +634,8 @@ given in Cartesian \((x,y,z)\) format.
</div>
</div>
<div id="outline-container-orgb4569a5" class="outline-2">
<h2 id="orgb4569a5"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
<div id="outline-container-org7a9270a" class="outline-2">
<h2 id="org7a9270a"><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
@ -668,7 +668,7 @@ 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="orgf92cb70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org881378f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -770,8 +770,8 @@ If you encounter the aforementioned issue, please report it to our <a href="http
</p>
</div>
<div id="outline-container-org716b71e" class="outline-3">
<h3 id="org716b71e"><span class="section-number-3">4.1</span> Example</h3>
<div id="outline-container-orgbca80b6" class="outline-3">
<h3 id="orgbca80b6"><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
@ -834,8 +834,8 @@ power = [
</div>
</div>
<div id="outline-container-orgcce8f0f" class="outline-2">
<h2 id="orgcce8f0f"><span class="section-number-2">5</span> Basis set (basis group)</h2>
<div id="outline-container-org85184ed" class="outline-2">
<h2 id="org85184ed"><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
@ -888,7 +888,7 @@ 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="org0a861a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org229f568" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -982,8 +982,8 @@ All the basis set parameters are stored in one-dimensional arrays:
</table>
</div>
<div id="outline-container-org6c7d73f" class="outline-3">
<h3 id="org6c7d73f"><span class="section-number-3">5.1</span> Example</h3>
<div id="outline-container-org8ab5def" class="outline-3">
<h3 id="org8ab5def"><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
@ -1061,8 +1061,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-orge95f13c" class="outline-2">
<h2 id="orge95f13c"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
<div id="outline-container-org83e475a" class="outline-2">
<h2 id="org83e475a"><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
@ -1115,13 +1115,13 @@ shell, as in the GAMESS convention where
<p>
In such a case, one should set the normalization of the shell (in
the <a href="#orgcce8f0f">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
the <a href="#org85184ed">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="orgab257cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8367e2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1173,8 +1173,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
</table>
</div>
<div id="outline-container-org4591744" class="outline-3">
<h3 id="ao_one_e"><a id="org4591744"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
<div id="outline-container-org84f14f0" class="outline-3">
<h3 id="ao_one_e"><a id="org84f14f0"></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}}
@ -1191,7 +1191,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="org6c0949a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0a0e733" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1286,8 +1286,8 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-orga791a3d" class="outline-3">
<h3 id="ao_two_e"><a id="orga791a3d"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
<div id="outline-container-org9071310" class="outline-3">
<h3 id="ao_two_e"><a id="org9071310"></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
@ -1308,7 +1308,7 @@ notation.
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
</ul>
<table id="orgc844920" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org4a2c01d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1348,10 +1348,10 @@ notation.
</div>
</div>
<div id="outline-container-orgf51e7ea" class="outline-2">
<h2 id="orgf51e7ea"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div id="outline-container-orgc6a47d1" class="outline-2">
<h2 id="orgc6a47d1"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div class="outline-text-2" id="text-7">
<table id="org857c482" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org57786bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1424,8 +1424,8 @@ notation.
</table>
</div>
<div id="outline-container-orga09c193" class="outline-3">
<h3 id="orga09c193"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
<div id="outline-container-org1b873ef" class="outline-3">
<h3 id="org1b873ef"><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
@ -1433,7 +1433,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="orgb9a6a38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org9e22c03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1528,8 +1528,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org72fbd7c" class="outline-3">
<h3 id="org72fbd7c"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
<div id="outline-container-orgdc5affc" class="outline-3">
<h3 id="orgdc5affc"><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
@ -1537,7 +1537,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="orgf448232" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga81e0a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1577,8 +1577,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org796bef1" class="outline-2">
<h2 id="org796bef1"><span class="section-number-2">8</span> Slater determinants (determinant group)</h2>
<div id="outline-container-orgb29692f" class="outline-2">
<h2 id="orgb29692f"><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 \(\Psi\)
@ -1611,7 +1611,7 @@ 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="org9bad615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org084df0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1657,8 +1657,8 @@ where \(\alpha\) and \(\beta\) denote $&uarr;$-spin and $&darr;$-spin electrons,
</div>
</div>
<div id="outline-container-org97e2b79" class="outline-2">
<h2 id="org97e2b79"><span class="section-number-2">9</span> Excited states (state group)</h2>
<div id="outline-container-orgf0b4523" class="outline-2">
<h2 id="orgf0b4523"><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.
@ -1667,7 +1667,7 @@ correspond to excited state wave functions for the same set of
determinants. This is the goal of the present group
</p>
<table id="org07492ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0b1d151" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1706,8 +1706,8 @@ determinants. This is the goal of the present group
</div>
</div>
<div id="outline-container-orga93e011" class="outline-2">
<h2 id="orga93e011"><span class="section-number-2">10</span> Reduced density matrices (rdm group)</h2>
<div id="outline-container-org5d0350c" class="outline-2">
<h2 id="org5d0350c"><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
@ -1760,7 +1760,7 @@ The total energy can be computed as:
\]
</p>
<table id="org6ce78eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgee94af0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1841,10 +1841,10 @@ The total energy can be computed as:
</div>
</div>
<div id="outline-container-org702c4f0" class="outline-2">
<h2 id="org702c4f0"><span class="section-number-2">11</span> Cell (cell group)</h2>
<div id="outline-container-org34fa682" class="outline-2">
<h2 id="org34fa682"><span class="section-number-2">11</span> Cell (cell group)</h2>
<div class="outline-text-2" id="text-11">
<table id="org2f68024" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga954c6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1890,10 +1890,10 @@ The total energy can be computed as:
</div>
</div>
<div id="outline-container-org86c2fa3" class="outline-2">
<h2 id="org86c2fa3"><span class="section-number-2">12</span> Periodic boundary calculations (pbc group)</h2>
<div id="outline-container-orgd66e9bb" class="outline-2">
<h2 id="orgd66e9bb"><span class="section-number-2">12</span> Periodic boundary calculations (pbc group)</h2>
<div class="outline-text-2" id="text-12">
<table id="org6b8998e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgbf670c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1932,8 +1932,8 @@ The total energy can be computed as:
</div>
</div>
<div id="outline-container-org9689cf9" class="outline-2">
<h2 id="org9689cf9"><span class="section-number-2">13</span> Quantum Monte Carlo data (qmc group)</h2>
<div id="outline-container-org68b2745" class="outline-2">
<h2 id="org68b2745"><span class="section-number-2">13</span> Quantum Monte Carlo data (qmc group)</h2>
<div class="outline-text-2" id="text-13">
<p>
In quantum Monte Carlo calculations, the wave function is evaluated
@ -1947,7 +1947,7 @@ By convention, the electron coordinates contain first all the electrons
of $&uarr;$-spin and then all the $&darr;$-spin.
</p>
<table id="org69ab468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org4cbfbe0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2002,7 +2002,7 @@ 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: 2022-06-01 Wed 15:43</p>
<p class="date">Created: 2022-06-01 Wed 15:54</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>