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README.html
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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>TREXIO source code documentation</title>
@ -360,7 +360,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2023-01-04 Wed 13:09</p>
<p class="date">Created: 2023-01-07 Sat 17:42</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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<head>
<!-- 2023-01-04 Wed 13:09 -->
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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>
@ -346,31 +346,31 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org3764b4d">1. Accessing sparse quantities (integrals)</a>
<li><a href="#org6f11ec9">1. Accessing sparse quantities (integrals)</a>
<ul>
<li><a href="#org2028121">1.1. Fortran</a>
<li><a href="#org5ef5767">1.1. Fortran</a>
<ul>
<li><a href="#orgd5595b6">1.1.1. Declare Temporary variables</a></li>
<li><a href="#org33be2ec">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org08b89ea">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org366390a">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org796e834">1.1.5. Allocate memory</a></li>
<li><a href="#org2253248">1.1.6. Read one-electron quantities</a></li>
<li><a href="#orgbbe0b88">1.1.7. Read two-electron quantities</a>
<li><a href="#orge176d5c">1.1.1. Declare Temporary variables</a></li>
<li><a href="#org8fc2883">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#orgd681f80">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org75bdf84">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org735bde0">1.1.5. Allocate memory</a></li>
<li><a href="#orgb5715e0">1.1.6. Read one-electron quantities</a></li>
<li><a href="#org0083f50">1.1.7. Read two-electron quantities</a>
<ul>
<li><a href="#orgcd5e662">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org3780330">1.1.7.2. Reduced density matrix</a></li>
<li><a href="#org11a4ee4">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#orgec71676">1.1.7.2. Reduced density matrix</a></li>
</ul>
</li>
<li><a href="#org63f6203">1.1.8. Compute the energy</a></li>
<li><a href="#org7a079a9">1.1.9. Terminate</a></li>
<li><a href="#org1fa50b6">1.1.8. Compute the energy</a></li>
<li><a href="#orgd980f35">1.1.9. Terminate</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org24f4129">2. Reading determinants</a>
<li><a href="#org7b6e9dc">2. Reading determinants</a>
<ul>
<li><a href="#org19f4b6c">2.1. Fortran</a></li>
<li><a href="#orgcb5d88b">2.1. Fortran</a></li>
</ul>
</li>
</ul>
@ -378,12 +378,12 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-org3764b4d" class="outline-2">
<h2 id="org3764b4d"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
<div id="outline-container-org6f11ec9" class="outline-2">
<h2 id="org6f11ec9"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-org2028121" class="outline-3">
<h3 id="org2028121"><span class="section-number-3">1.1</span> Fortran</h3>
<div id="outline-container-org5ef5767" class="outline-3">
<h3 id="org5ef5767"><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>
@ -429,8 +429,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-orgd5595b6" class="outline-4">
<h4 id="orgd5595b6"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
<div id="outline-container-orge176d5c" class="outline-4">
<h4 id="orge176d5c"><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>
@ -445,8 +445,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org33be2ec" class="outline-4">
<h4 id="org33be2ec"><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-org8fc2883" class="outline-4">
<h4 id="org8fc2883"><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)
@ -462,8 +462,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org08b89ea" class="outline-4">
<h4 id="org08b89ea"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
<div id="outline-container-orgd681f80" class="outline-4">
<h4 id="orgd681f80"><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)
@ -477,8 +477,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org366390a" class="outline-4">
<h4 id="org366390a"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
<div id="outline-container-org75bdf84" class="outline-4">
<h4 id="org75bdf84"><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)
@ -492,8 +492,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org796e834" class="outline-4">
<h4 id="org796e834"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
<div id="outline-container-org735bde0" class="outline-4">
<h4 id="org735bde0"><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) )
@ -505,8 +505,8 @@ W(:,:,:,:) = 0.d0
</div>
</div>
<div id="outline-container-org2253248" class="outline-4">
<h4 id="org2253248"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
<div id="outline-container-orgb5715e0" class="outline-4">
<h4 id="orgb5715e0"><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)
@ -538,8 +538,8 @@ rc = trexio_read_rdm_1e(f, D)
</div>
</div>
<div id="outline-container-orgbbe0b88" class="outline-4">
<h4 id="orgbbe0b88"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
<div id="outline-container-org0083f50" class="outline-4">
<h4 id="org0083f50"><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
@ -555,8 +555,8 @@ to be protected in the critical section when modified.
</p>
</div>
<div id="outline-container-orgcd5e662" class="outline-5">
<h5 id="orgcd5e662"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
<div id="outline-container-org11a4ee4" class="outline-5">
<h5 id="org11a4ee4"><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)
@ -605,8 +605,8 @@ icount = BUFSIZE
</div>
</div>
<div id="outline-container-org3780330" class="outline-5">
<h5 id="org3780330"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
<div id="outline-container-orgec71676" class="outline-5">
<h5 id="orgec71676"><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)
@ -650,8 +650,8 @@ icount = bufsize
</div>
</div>
<div id="outline-container-org63f6203" class="outline-4">
<h4 id="org63f6203"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
<div id="outline-container-org1fa50b6" class="outline-4">
<h4 id="org1fa50b6"><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
@ -697,8 +697,8 @@ E = E + E_nn
</div>
</div>
<div id="outline-container-org7a079a9" class="outline-4">
<h4 id="org7a079a9"><span class="section-number-4">1.1.9</span> Terminate</h4>
<div id="outline-container-orgd980f35" class="outline-4">
<h4 id="orgd980f35"><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 )
@ -712,12 +712,12 @@ E = E + E_nn
</div>
<div id="outline-container-org24f4129" class="outline-2">
<h2 id="org24f4129"><span class="section-number-2">2</span> Reading determinants</h2>
<div id="outline-container-org7b6e9dc" class="outline-2">
<h2 id="org7b6e9dc"><span class="section-number-2">2</span> Reading determinants</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org19f4b6c" class="outline-3">
<h3 id="org19f4b6c"><span class="section-number-3">2.1</span> Fortran</h3>
<div id="outline-container-orgcb5d88b" class="outline-3">
<h3 id="orgcb5d88b"><span class="section-number-3">2.1</span> Fortran</h3>
<div class="outline-text-3" id="text-2-1">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">test</span>
@ -796,7 +796,7 @@ end
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2023-01-04 Wed 13:09</p>
<p class="date">Created: 2023-01-07 Sat 17:42</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>
<!-- 2023-01-04 Wed 13:09 -->
<!-- 2023-01-07 Sat 17:42 -->
<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>
@ -360,7 +360,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2023-01-04 Wed 13:09</p>
<p class="date">Created: 2023-01-07 Sat 17:42</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2023-01-04 Wed 13:09 -->
<!-- 2023-01-07 Sat 17:42 -->
<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>
@ -324,25 +324,25 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge20a293">1. Template for HDF5 definitions</a></li>
<li><a href="#orgdb8c74f">2. Template for HDF5 structures</a></li>
<li><a href="#org124697b">3. Template for HDF5 init/deinit</a></li>
<li><a href="#orgd3cad79">4. Template for HDF5 has a group</a></li>
<li><a href="#org1b358f5">5. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#orgd39c26b">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org8f2be39">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#orgea27872">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
<li><a href="#org4513074">9. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org5833ff4">10. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#org7e62832">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org45e4cde">12. Source code for the determinant part</a></li>
<li><a href="#org89a8585">13. Helper functions</a></li>
<li><a href="#org0eca452">1. Template for HDF5 definitions</a></li>
<li><a href="#org0493f3e">2. Template for HDF5 structures</a></li>
<li><a href="#orgd5f9eaf">3. Template for HDF5 init/deinit</a></li>
<li><a href="#org86ed23c">4. Template for HDF5 has a group</a></li>
<li><a href="#orgac47e6d">5. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#orgfac5d04">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#orgbbe10ce">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#orge1fdfdc">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
<li><a href="#org6a2479a">9. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org2ad08bc">10. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#orgf14fcf8">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org055a365">12. Source code for the determinant part</a></li>
<li><a href="#org2ce68d7">13. Helper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-orge20a293" class="outline-2">
<h2 id="orge20a293"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
<div id="outline-container-org0eca452" class="outline-2">
<h2 id="org0eca452"><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>
@ -354,8 +354,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orgdb8c74f" class="outline-2">
<h2 id="orgdb8c74f"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
<div id="outline-container-org0493f3e" class="outline-2">
<h2 id="org0493f3e"><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
@ -375,8 +375,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org124697b" class="outline-2">
<h2 id="org124697b"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
<div id="outline-container-orgd5f9eaf" class="outline-2">
<h2 id="orgd5f9eaf"><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>
@ -496,8 +496,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgd3cad79" class="outline-2">
<h2 id="orgd3cad79"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
<div id="outline-container-org86ed23c" class="outline-2">
<h2 id="org86ed23c"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
<div class="outline-text-2" id="text-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -527,8 +527,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org1b358f5" class="outline-2">
<h2 id="org1b358f5"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
<div id="outline-container-orgac47e6d" class="outline-2">
<h2 id="orgac47e6d"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
<div class="outline-text-2" id="text-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -632,8 +632,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgd39c26b" class="outline-2">
<h2 id="orgd39c26b"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
<div id="outline-container-orgfac5d04" class="outline-2">
<h2 id="orgfac5d04"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
<div class="outline-text-2" id="text-6">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -767,8 +767,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org8f2be39" class="outline-2">
<h2 id="org8f2be39"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
<div id="outline-container-orgbbe10ce" class="outline-2">
<h2 id="orgbbe10ce"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
<div class="outline-text-2" id="text-7">
<p>
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
@ -971,8 +971,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
<div id="outline-container-orgea27872" class="outline-2">
<h2 id="orgea27872"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of buffered vectors</h2>
<div id="outline-container-orge1fdfdc" class="outline-2">
<h2 id="orge1fdfdc"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of buffered vectors</h2>
<div class="outline-text-2" id="text-8">
<p>
Chunked I/O in HDF5 for <code>buffered</code> data.
@ -1107,8 +1107,8 @@ Chunked I/O in HDF5 for <code>buffered</code> data.
</div>
</div>
<div id="outline-container-org4513074" class="outline-2">
<h2 id="org4513074"><span class="section-number-2">9</span> Template for HDF5 has/read/write a dataset of strings</h2>
<div id="outline-container-org6a2479a" class="outline-2">
<h2 id="org6a2479a"><span class="section-number-2">9</span> Template for HDF5 has/read/write a dataset of strings</h2>
<div class="outline-text-2" id="text-9">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1306,8 +1306,8 @@ Chunked I/O in HDF5 for <code>buffered</code> data.
</div>
</div>
<div id="outline-container-org5833ff4" class="outline-2">
<h2 id="org5833ff4"><span class="section-number-2">10</span> Template for HDF5 has/read/write a string attribute</h2>
<div id="outline-container-org2ad08bc" class="outline-2">
<h2 id="org2ad08bc"><span class="section-number-2">10</span> Template for HDF5 has/read/write a string attribute</h2>
<div class="outline-text-2" id="text-10">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1434,8 +1434,8 @@ Chunked I/O in HDF5 for <code>buffered</code> data.
</div>
</div>
</div>
<div id="outline-container-org7e62832" class="outline-2">
<h2 id="org7e62832"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div id="outline-container-orgf14fcf8" class="outline-2">
<h2 id="orgf14fcf8"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div class="outline-text-2" id="text-11">
<p>
<b><b>Note:</b></b> in early versions of the HDF5 library (v &lt; 1.10) unlinking an object was not working as expected
@ -1475,8 +1475,8 @@ Thus, any corrupted/lost file space will remain in the first file. The use of <c
</div>
</div>
<div id="outline-container-org45e4cde" class="outline-2">
<h2 id="org45e4cde"><span class="section-number-2">12</span> Source code for the determinant part</h2>
<div id="outline-container-org055a365" class="outline-2">
<h2 id="org055a365"><span class="section-number-2">12</span> Source code for the determinant part</h2>
<div class="outline-text-2" id="text-12">
<p>
Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled.
@ -1579,8 +1579,8 @@ Size specifies the number of data items (e.g. determinants) to process.
</div>
</div>
<div id="outline-container-org89a8585" class="outline-2">
<h2 id="org89a8585"><span class="section-number-2">13</span> Helper functions</h2>
<div id="outline-container-org2ce68d7" class="outline-2">
<h2 id="org2ce68d7"><span class="section-number-2">13</span> Helper functions</h2>
<div class="outline-text-2" id="text-13">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1843,7 +1843,7 @@ Size specifies the number of data items (e.g. determinants) to process.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2023-01-04 Wed 13:09</p>
<p class="date">Created: 2023-01-07 Sat 17:42</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2023-01-04 Wed 13:09 -->
<!-- 2023-01-07 Sat 17:42 -->
<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>
@ -324,23 +324,23 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org06753e2">1. Template for group-related structures in text back end</a></li>
<li><a href="#orgcc33acb">2. Template for general structure in text back end</a></li>
<li><a href="#orgabfdb18">3. Initialize function (constant part)</a></li>
<li><a href="#orgf2c3eef">4. Deinitialize function (templated part)</a></li>
<li><a href="#org81d52f6">5. Flush function (templated part)</a></li>
<li><a href="#orgc210717">6. Template for text read a group</a></li>
<li><a href="#org8512ea7">7. Template for text has a group</a></li>
<li><a href="#orgf8d1a57">8. Template for text flush a group</a></li>
<li><a href="#org0251c6e">9. Template for text free memory</a></li>
<li><a href="#org450d8bf">10. Template for has/read/write a numerical attribute</a></li>
<li><a href="#org8abb5db">11. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#org8c37b1f">12. Template for has/read/write a dataset of strings</a></li>
<li><a href="#org794b73e">13. Template for has/read/write a string attribute</a></li>
<li><a href="#orgc26a302">14. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#orga6bee63">15. Template for has/read/write a buffered vector</a></li>
<li><a href="#org994f1d9">16. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#org6828adb">17. Source code for the determinant part</a></li>
<li><a href="#org3b30361">1. Template for group-related structures in text back end</a></li>
<li><a href="#orgfe7665c">2. Template for general structure in text back end</a></li>
<li><a href="#org3f4cede">3. Initialize function (constant part)</a></li>
<li><a href="#org2334b2f">4. Deinitialize function (templated part)</a></li>
<li><a href="#orgc014539">5. Flush function (templated part)</a></li>
<li><a href="#org3e41945">6. Template for text read a group</a></li>
<li><a href="#org2b33cee">7. Template for text has a group</a></li>
<li><a href="#orge281ac8">8. Template for text flush a group</a></li>
<li><a href="#orgebd3970">9. Template for text free memory</a></li>
<li><a href="#org2b82a55">10. Template for has/read/write a numerical attribute</a></li>
<li><a href="#org6d0cf06">11. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#org9e47688">12. Template for has/read/write a dataset of strings</a></li>
<li><a href="#org797ddd7">13. Template for has/read/write a string attribute</a></li>
<li><a href="#org5143a69">14. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#orgad01383">15. Template for has/read/write a buffered vector</a></li>
<li><a href="#orgfe52310">16. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#org293c524">17. Source code for the determinant part</a></li>
</ul>
</div>
</div>
@ -362,8 +362,8 @@ directory.
The file is written when closed, or when the flush function is called.
</p>
<div id="outline-container-org06753e2" class="outline-2">
<h2 id="org06753e2"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
<div id="outline-container-org3b30361" class="outline-2">
<h2 id="org3b30361"><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 {
@ -382,8 +382,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-orgcc33acb" class="outline-2">
<h2 id="orgcc33acb"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
<div id="outline-container-orgfe7665c" class="outline-2">
<h2 id="orgfe7665c"><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
@ -403,8 +403,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgabfdb18" class="outline-2">
<h2 id="orgabfdb18"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
<div id="outline-container-org3f4cede" class="outline-2">
<h2 id="org3f4cede"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
<div class="outline-text-2" id="text-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">bool</span>
@ -571,8 +571,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgf2c3eef" class="outline-2">
<h2 id="orgf2c3eef"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
<div id="outline-container-org2334b2f" class="outline-2">
<h2 id="org2334b2f"><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>
@ -594,8 +594,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-org81d52f6" class="outline-2">
<h2 id="org81d52f6"><span class="section-number-2">5</span> Flush function (templated part)</h2>
<div id="outline-container-orgc014539" class="outline-2">
<h2 id="orgc014539"><span class="section-number-2">5</span> Flush function (templated part)</h2>
<div class="outline-text-2" id="text-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -618,8 +618,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgc210717" class="outline-2">
<h2 id="orgc210717"><span class="section-number-2">6</span> Template for text read a group</h2>
<div id="outline-container-org3e41945" class="outline-2">
<h2 id="org3e41945"><span class="section-number-2">6</span> Template for text read a group</h2>
<div class="outline-text-2" id="text-6">
<div class="org-src-container">
<pre class="src src-c">$group$_t*
@ -845,8 +845,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org8512ea7" class="outline-2">
<h2 id="org8512ea7"><span class="section-number-2">7</span> Template for text has a group</h2>
<div id="outline-container-org2b33cee" class="outline-2">
<h2 id="org2b33cee"><span class="section-number-2">7</span> Template for text has a group</h2>
<div class="outline-text-2" id="text-7">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -886,8 +886,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-orgf8d1a57" class="outline-2">
<h2 id="orgf8d1a57"><span class="section-number-2">8</span> Template for text flush a group</h2>
<div id="outline-container-orge281ac8" class="outline-2">
<h2 id="orge281ac8"><span class="section-number-2">8</span> Template for text flush a group</h2>
<div class="outline-text-2" id="text-8">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -951,8 +951,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org0251c6e" class="outline-2">
<h2 id="org0251c6e"><span class="section-number-2">9</span> Template for text free memory</h2>
<div id="outline-container-orgebd3970" class="outline-2">
<h2 id="orgebd3970"><span class="section-number-2">9</span> Template for text free memory</h2>
<div class="outline-text-2" id="text-9">
<p>
Memory is allocated when reading. The following function frees memory.
@ -1021,8 +1021,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
</div>
</div>
<div id="outline-container-org450d8bf" class="outline-2">
<h2 id="org450d8bf"><span class="section-number-2">10</span> Template for has/read/write a numerical attribute</h2>
<div id="outline-container-org2b82a55" class="outline-2">
<h2 id="org2b82a55"><span class="section-number-2">10</span> Template for has/read/write a numerical attribute</h2>
<div class="outline-text-2" id="text-10">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1085,8 +1085,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
</div>
</div>
<div id="outline-container-org8abb5db" class="outline-2">
<h2 id="org8abb5db"><span class="section-number-2">11</span> Template for has/read/write a dataset of numerical data</h2>
<div id="outline-container-org6d0cf06" class="outline-2">
<h2 id="org6d0cf06"><span class="section-number-2">11</span> Template for has/read/write a dataset of numerical data</h2>
<div class="outline-text-2" id="text-11">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1182,8 +1182,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org8c37b1f" class="outline-2">
<h2 id="org8c37b1f"><span class="section-number-2">12</span> Template for has/read/write a dataset of strings</h2>
<div id="outline-container-org9e47688" class="outline-2">
<h2 id="org9e47688"><span class="section-number-2">12</span> Template for has/read/write a dataset of strings</h2>
<div class="outline-text-2" id="text-12">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1284,8 +1284,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-org794b73e" class="outline-2">
<h2 id="org794b73e"><span class="section-number-2">13</span> Template for has/read/write a string attribute</h2>
<div id="outline-container-org797ddd7" class="outline-2">
<h2 id="org797ddd7"><span class="section-number-2">13</span> Template for has/read/write a string attribute</h2>
<div class="outline-text-2" id="text-13">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1359,8 +1359,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgc26a302" class="outline-2">
<h2 id="orgc26a302"><span class="section-number-2">14</span> Template for has/read/write the dataset of sparse data</h2>
<div id="outline-container-org5143a69" class="outline-2">
<h2 id="org5143a69"><span class="section-number-2">14</span> Template for has/read/write the dataset of sparse data</h2>
<div class="outline-text-2" id="text-14">
<p>
Each sparse array is stored in a separate <code>.txt</code> file due to the fact that sparse I/O has to be decoupled
@ -1650,8 +1650,8 @@ User provides indices and values of the sparse array as two separate variables.
</div>
</div>
<div id="outline-container-orga6bee63" class="outline-2">
<h2 id="orga6bee63"><span class="section-number-2">15</span> Template for has/read/write a buffered vector</h2>
<div id="outline-container-orgad01383" class="outline-2">
<h2 id="orgad01383"><span class="section-number-2">15</span> Template for has/read/write a buffered vector</h2>
<div class="outline-text-2" id="text-15">
<p>
Each array is stored in a separate <code>.txt</code> file due to the fact that buffered I/O has to be decoupled
@ -1881,8 +1881,8 @@ Size specifies the number of vector elements to be written.
</div>
</div>
</div>
<div id="outline-container-org994f1d9" class="outline-2">
<h2 id="org994f1d9"><span class="section-number-2">16</span> Template for text delete a group (UNSAFE mode)</h2>
<div id="outline-container-orgfe52310" class="outline-2">
<h2 id="orgfe52310"><span class="section-number-2">16</span> Template for text delete a group (UNSAFE mode)</h2>
<div class="outline-text-2" id="text-16">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1910,8 +1910,8 @@ Size specifies the number of vector elements to be written.
</div>
</div>
<div id="outline-container-org6828adb" class="outline-2">
<h2 id="org6828adb"><span class="section-number-2">17</span> Source code for the determinant part</h2>
<div id="outline-container-org293c524" class="outline-2">
<h2 id="org293c524"><span class="section-number-2">17</span> Source code for the determinant part</h2>
<div class="outline-text-2" id="text-17">
<p>
Each array is stored in a separate <code>.txt</code> file due to the fact that determinant I/O has to be decoupled
@ -2103,7 +2103,7 @@ 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: 2023-01-04 Wed 13:09</p>
<p class="date">Created: 2023-01-07 Sat 17:42</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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<head>
<!-- 2023-01-04 Wed 13:09 -->
<!-- 2023-01-07 Sat 17:42 -->
<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>
@ -346,70 +346,70 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org4ead3ec">1. Metadata (metadata group)</a></li>
<li><a href="#orga845adb">2. System</a>
<li><a href="#org9773af0">1. Metadata (metadata group)</a></li>
<li><a href="#orgb0af61c">2. System</a>
<ul>
<li><a href="#orge987cd1">2.1. Nucleus (nucleus group)</a></li>
<li><a href="#org1ed1b33">2.2. Cell (cell group)</a></li>
<li><a href="#org8ee1183">2.3. Periodic boundary calculations (pbc group)</a></li>
<li><a href="#org3fb7945">2.4. Electron (electron group)</a></li>
<li><a href="#orgb399b03">2.5. Ground or excited states (state group)</a></li>
<li><a href="#orgb883417">2.1. Nucleus (nucleus group)</a></li>
<li><a href="#org005cd4e">2.2. Cell (cell group)</a></li>
<li><a href="#org37ccf5b">2.3. Periodic boundary calculations (pbc group)</a></li>
<li><a href="#orgf4582b9">2.4. Electron (electron group)</a></li>
<li><a href="#orgf8dff87">2.5. Ground or excited states (state group)</a></li>
</ul>
</li>
<li><a href="#org15c3b49">3. Basis functions</a>
<li><a href="#orgc6d3cfd">3. Basis functions</a>
<ul>
<li><a href="#orgb1a308f">3.1. Basis set (basis group)</a>
<li><a href="#org079f7fa">3.1. Basis set (basis group)</a>
<ul>
<li><a href="#org1c8e0a8">3.1.1. Gaussian and Slater-type orbitals</a></li>
<li><a href="#org30f573d">3.1.2. Plane waves</a></li>
<li><a href="#org08fd9ac">3.1.3. Data definitions</a></li>
<li><a href="#org43d7342">3.1.4. Example</a></li>
<li><a href="#org6afb634">3.1.1. Gaussian and Slater-type orbitals</a></li>
<li><a href="#org919bd4c">3.1.2. Plane waves</a></li>
<li><a href="#orgdbb87bb">3.1.3. Data definitions</a></li>
<li><a href="#org340607e">3.1.4. Example</a></li>
</ul>
</li>
<li><a href="#org05fccc0">3.2. Effective core potentials (ecp group)</a>
<li><a href="#orgc5599e1">3.2. Effective core potentials (ecp group)</a>
<ul>
<li><a href="#org1b2fc8d">3.2.1. Example</a></li>
<li><a href="#org9a1ecd4">3.2.1. Example</a></li>
</ul>
</li>
<li><a href="#orgee82b45">3.3. Numerical integration grid (grid group)</a></li>
<li><a href="#org21e7739">3.3. Numerical integration grid (grid group)</a></li>
</ul>
</li>
<li><a href="#org6dfb034">4. Orbitals</a>
<li><a href="#org2f0046b">4. Orbitals</a>
<ul>
<li><a href="#org5760a90">4.1. Atomic orbitals (ao group)</a>
<li><a href="#org18a02df">4.1. Atomic orbitals (ao group)</a>
<ul>
<li><a href="#ao_one_e">4.1.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
<li><a href="#ao_two_e">4.1.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#org6be966c">4.2. Molecular orbitals (mo group)</a>
<li><a href="#org94b7118">4.2. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#orgb617064">4.2.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#orgb322399">4.2.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
<li><a href="#orge1daf3d">4.2.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org1b06c7f">4.2.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgd644c28">5. Multi-determinant information</a>
<li><a href="#orgd8fca50">5. Multi-determinant information</a>
<ul>
<li><a href="#org1031152">5.1. Slater determinants (determinant group)</a></li>
<li><a href="#orgbdc7810">5.2. Configuration state functions (csf group)</a></li>
<li><a href="#org80ee227">5.3. Amplitudes (amplitude group)</a></li>
<li><a href="#org693bd72">5.4. Reduced density matrices (rdm group)</a></li>
<li><a href="#org3bc24cd">5.1. Slater determinants (determinant group)</a></li>
<li><a href="#orge3e338d">5.2. Configuration state functions (csf group)</a></li>
<li><a href="#org019412f">5.3. Amplitudes (amplitude group)</a></li>
<li><a href="#org344fb39">5.4. Reduced density matrices (rdm group)</a></li>
</ul>
</li>
<li><a href="#org155f912">6. Correlation factors</a>
<li><a href="#org346b604">6. Correlation factors</a>
<ul>
<li><a href="#org5d33d02">6.1. Jastrow factor (jastrow group)</a>
<li><a href="#org23a6fce">6.1. Jastrow factor (jastrow group)</a>
<ul>
<li><a href="#org568ada4">6.1.1. CHAMP</a></li>
<li><a href="#org0414726">6.1.2. mu</a></li>
<li><a href="#org7565f58">6.1.3. Table of values</a></li>
<li><a href="#org1f64d88">6.1.1. CHAMP</a></li>
<li><a href="#orgfbc6158">6.1.2. Mu</a></li>
<li><a href="#orgcc32e67">6.1.3. Table of values</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgace521c">7. Quantum Monte Carlo data (qmc group)</a></li>
<li><a href="#org5d0408f">7. Quantum Monte Carlo data (qmc group)</a></li>
</ul>
</div>
</div>
@ -477,8 +477,8 @@ in the variable, and the imaginary part will be stored in the variable
with the same name suffixed by <code>_im</code>.
</p>
<div id="outline-container-org4ead3ec" class="outline-2">
<h2 id="org4ead3ec"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-org9773af0" class="outline-2">
<h2 id="org9773af0"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div class="outline-text-2" id="text-1">
<p>
As we expect TREXIO files to be archived in open-data repositories,
@ -488,7 +488,7 @@ have participated to the creation of the file, a list of authors of
the file, and a textual description.
</p>
<table id="orgbeb0393" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgad9223f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -571,19 +571,19 @@ value can be manually overwritten (in unsafe mode) from <code>1</code> to <code>
</div>
</div>
<div id="outline-container-orga845adb" class="outline-2">
<h2 id="orga845adb"><span class="section-number-2">2</span> System</h2>
<div id="outline-container-orgb0af61c" class="outline-2">
<h2 id="orgb0af61c"><span class="section-number-2">2</span> System</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-orge987cd1" class="outline-3">
<h3 id="orge987cd1"><span class="section-number-3">2.1</span> Nucleus (nucleus group)</h3>
<div id="outline-container-orgb883417" class="outline-3">
<h3 id="orgb883417"><span class="section-number-3">2.1</span> Nucleus (nucleus group)</h3>
<div class="outline-text-3" id="text-2-1">
<p>
The nuclei are considered as fixed point charges. Coordinates are
given in Cartesian \((x,y,z)\) format.
</p>
<table id="org770becf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org29bfc44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -650,15 +650,15 @@ given in Cartesian \((x,y,z)\) format.
</div>
</div>
<div id="outline-container-org1ed1b33" class="outline-3">
<h3 id="org1ed1b33"><span class="section-number-3">2.2</span> Cell (cell group)</h3>
<div id="outline-container-org005cd4e" class="outline-3">
<h3 id="org005cd4e"><span class="section-number-3">2.2</span> Cell (cell group)</h3>
<div class="outline-text-3" id="text-2-2">
<p>
3 Lattice vectors to define a box containing the system, for example
used in periodic calculations.
</p>
<table id="org9179b7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org5164a11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -704,15 +704,15 @@ used in periodic calculations.
</div>
</div>
<div id="outline-container-org8ee1183" class="outline-3">
<h3 id="org8ee1183"><span class="section-number-3">2.3</span> Periodic boundary calculations (pbc group)</h3>
<div id="outline-container-org37ccf5b" class="outline-3">
<h3 id="org37ccf5b"><span class="section-number-3">2.3</span> Periodic boundary calculations (pbc group)</h3>
<div class="outline-text-3" id="text-2-3">
<p>
A single $k$-point per TREXIO file can be stored. The $k$-point is
defined in this group.
</p>
<table id="orga1f36f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org807b56e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -751,15 +751,15 @@ defined in this group.
</div>
</div>
<div id="outline-container-org3fb7945" class="outline-3">
<h3 id="org3fb7945"><span class="section-number-3">2.4</span> Electron (electron group)</h3>
<div id="outline-container-orgf4582b9" class="outline-3">
<h3 id="orgf4582b9"><span class="section-number-3">2.4</span> Electron (electron group)</h3>
<div class="outline-text-3" id="text-2-4">
<p>
We consider wave functions expressed in the spin-free formalism, where
the number of &uarr; and &darr; electrons is fixed.
</p>
<table id="org6ba20c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org4256241" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -805,8 +805,8 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-orgb399b03" class="outline-3">
<h3 id="orgb399b03"><span class="section-number-3">2.5</span> Ground or excited states (state group)</h3>
<div id="outline-container-orgf8dff87" class="outline-3">
<h3 id="orgf8dff87"><span class="section-number-3">2.5</span> Ground or excited states (state group)</h3>
<div class="outline-text-3" id="text-2-5">
<p>
This group contains information about excited states. Since only a
@ -823,7 +823,7 @@ integrals, etc.
The <code>id</code> and <code>current_label</code> attributes need to be specified for each file.
</p>
<table id="orge49063e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org5317245" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -884,16 +884,16 @@ The <code>id</code> and <code>current_label</code> attributes need to be specifi
</div>
</div>
<div id="outline-container-org15c3b49" class="outline-2">
<h2 id="org15c3b49"><span class="section-number-2">3</span> Basis functions</h2>
<div id="outline-container-orgc6d3cfd" class="outline-2">
<h2 id="orgc6d3cfd"><span class="section-number-2">3</span> Basis functions</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-orgb1a308f" class="outline-3">
<h3 id="orgb1a308f"><span class="section-number-3">3.1</span> Basis set (basis group)</h3>
<div id="outline-container-org079f7fa" class="outline-3">
<h3 id="org079f7fa"><span class="section-number-3">3.1</span> Basis set (basis group)</h3>
<div class="outline-text-3" id="text-3-1">
</div>
<div id="outline-container-org1c8e0a8" class="outline-4">
<h4 id="org1c8e0a8"><span class="section-number-4">3.1.1</span> Gaussian and Slater-type orbitals</h4>
<div id="outline-container-org6afb634" class="outline-4">
<h4 id="org6afb634"><span class="section-number-4">3.1.1</span> Gaussian and Slater-type orbitals</h4>
<div class="outline-text-4" id="text-3-1-1">
<p>
We consider here basis functions centered on nuclei. Hence, we enable
@ -947,8 +947,8 @@ All the basis set parameters are stored in one-dimensional arrays.
</div>
</div>
<div id="outline-container-org30f573d" class="outline-4">
<h4 id="org30f573d"><span class="section-number-4">3.1.2</span> Plane waves</h4>
<div id="outline-container-org919bd4c" class="outline-4">
<h4 id="org919bd4c"><span class="section-number-4">3.1.2</span> Plane waves</h4>
<div class="outline-text-4" id="text-3-1-2">
<p>
A plane wave is defined as
@ -968,10 +968,10 @@ cutoff <code>e_cut</code> is the only input data relevant to plane waves.
</div>
</div>
<div id="outline-container-org08fd9ac" class="outline-4">
<h4 id="org08fd9ac"><span class="section-number-4">3.1.3</span> Data definitions</h4>
<div id="outline-container-orgdbb87bb" class="outline-4">
<h4 id="orgdbb87bb"><span class="section-number-4">3.1.3</span> Data definitions</h4>
<div class="outline-text-4" id="text-3-1-3">
<table id="org24ee902" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgce785f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1080,8 +1080,8 @@ cutoff <code>e_cut</code> is the only input data relevant to plane waves.
</div>
</div>
<div id="outline-container-org43d7342" class="outline-4">
<h4 id="org43d7342"><span class="section-number-4">3.1.4</span> Example</h4>
<div id="outline-container-org340607e" class="outline-4">
<h4 id="org340607e"><span class="section-number-4">3.1.4</span> Example</h4>
<div class="outline-text-4" id="text-3-1-4">
<p>
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
@ -1159,8 +1159,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-org05fccc0" class="outline-3">
<h3 id="org05fccc0"><span class="section-number-3">3.2</span> Effective core potentials (ecp group)</h3>
<div id="outline-container-orgc5599e1" class="outline-3">
<h3 id="orgc5599e1"><span class="section-number-3">3.2</span> Effective core potentials (ecp group)</h3>
<div class="outline-text-3" id="text-3-2">
<p>
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
@ -1193,7 +1193,7 @@ 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="org5614297" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org1a19db3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1298,8 +1298,8 @@ If you encounter the aforementioned issue, please report it to our
</p>
</div>
<div id="outline-container-org1b2fc8d" class="outline-4">
<h4 id="org1b2fc8d"><span class="section-number-4">3.2.1</span> Example</h4>
<div id="outline-container-org9a1ecd4" class="outline-4">
<h4 id="org9a1ecd4"><span class="section-number-4">3.2.1</span> Example</h4>
<div class="outline-text-4" id="text-3-2-1">
<p>
For example, consider H<sub>2</sub> molecule with the following
@ -1362,8 +1362,8 @@ power = [
</div>
</div>
<div id="outline-container-orgee82b45" class="outline-3">
<h3 id="orgee82b45"><span class="section-number-3">3.3</span> Numerical integration grid (grid group)</h3>
<div id="outline-container-org21e7739" class="outline-3">
<h3 id="org21e7739"><span class="section-number-3">3.3</span> Numerical integration grid (grid group)</h3>
<div class="outline-text-3" id="text-3-3">
<p>
In some applications, such as DFT calculations, integrals have to
@ -1378,7 +1378,7 @@ The structure of this group is adapted for the <a href="https://github.com/dftli
Feel free to submit a PR if you find missing options/functionalities.
</p>
<table id="org5bfc564" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgdf774d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1495,12 +1495,12 @@ Feel free to submit a PR if you find missing options/functionalities.
</div>
</div>
<div id="outline-container-org6dfb034" class="outline-2">
<h2 id="org6dfb034"><span class="section-number-2">4</span> Orbitals</h2>
<div id="outline-container-org2f0046b" class="outline-2">
<h2 id="org2f0046b"><span class="section-number-2">4</span> Orbitals</h2>
<div class="outline-text-2" id="text-4">
</div>
<div id="outline-container-org5760a90" class="outline-3">
<h3 id="org5760a90"><span class="section-number-3">4.1</span> Atomic orbitals (ao group)</h3>
<div id="outline-container-org18a02df" class="outline-3">
<h3 id="org18a02df"><span class="section-number-3">4.1</span> Atomic orbitals (ao group)</h3>
<div class="outline-text-3" id="text-4-1">
<p>
Going from the atomic basis set to AOs implies a systematic
@ -1553,13 +1553,13 @@ shell, as in the GAMESS convention where
<p>
In such a case, one should set the normalization of the shell (in
the <a href="#orgb1a308f">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
the <a href="#org079f7fa">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="org517579e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org45b1b72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1611,7 +1611,7 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
</table>
</div>
<div id="outline-container-orgb3fd868" class="outline-4">
<div id="outline-container-orgde26214" class="outline-4">
<h4 id="ao_one_e"><span class="section-number-4">4.1.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h4>
<div class="outline-text-4" id="text-ao_one_e">
<ul class="org-ul">
@ -1629,7 +1629,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="org0f5477f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3059f6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1724,7 +1724,7 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-org16ead80" class="outline-4">
<div id="outline-container-org14646f1" class="outline-4">
<h4 id="ao_two_e"><span class="section-number-4">4.1.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h4>
<div class="outline-text-4" id="text-ao_two_e">
<p>
@ -1756,7 +1756,7 @@ The Cholesky decomposition of the integrals can also be stored:
\]
</p>
<table id="org6417e6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org672aac0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1824,10 +1824,10 @@ The Cholesky decomposition of the integrals can also be stored:
</div>
</div>
<div id="outline-container-org6be966c" class="outline-3">
<h3 id="org6be966c"><span class="section-number-3">4.2</span> Molecular orbitals (mo group)</h3>
<div id="outline-container-org94b7118" class="outline-3">
<h3 id="org94b7118"><span class="section-number-3">4.2</span> Molecular orbitals (mo group)</h3>
<div class="outline-text-3" id="text-4-2">
<table id="org4e17387" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga18cb30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1914,8 +1914,8 @@ The Cholesky decomposition of the integrals can also be stored:
</table>
</div>
<div id="outline-container-orgb617064" class="outline-4">
<h4 id="orgb617064"><span class="section-number-4">4.2.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h4>
<div id="outline-container-orge1daf3d" class="outline-4">
<h4 id="orge1daf3d"><span class="section-number-4">4.2.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h4>
<div class="outline-text-4" id="text-4-2-1">
<p>
The operators as the same as those defined in the
@ -1923,7 +1923,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org87c4671" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org739f7f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2018,8 +2018,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-orgb322399" class="outline-4">
<h4 id="orgb322399"><span class="section-number-4">4.2.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h4>
<div id="outline-container-org1b06c7f" class="outline-4">
<h4 id="org1b06c7f"><span class="section-number-4">4.2.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h4>
<div class="outline-text-4" id="text-4-2-2">
<p>
The operators are the same as those defined in the
@ -2027,7 +2027,7 @@ The operators are the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org71102df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org91173a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2096,12 +2096,12 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-orgd644c28" class="outline-2">
<h2 id="orgd644c28"><span class="section-number-2">5</span> Multi-determinant information</h2>
<div id="outline-container-orgd8fca50" class="outline-2">
<h2 id="orgd8fca50"><span class="section-number-2">5</span> Multi-determinant information</h2>
<div class="outline-text-2" id="text-5">
</div>
<div id="outline-container-org1031152" class="outline-3">
<h3 id="org1031152"><span class="section-number-3">5.1</span> Slater determinants (determinant group)</h3>
<div id="outline-container-org3bc24cd" class="outline-3">
<h3 id="org3bc24cd"><span class="section-number-3">5.1</span> Slater determinants (determinant group)</h3>
<div class="outline-text-3" id="text-5-1">
<p>
The configuration interaction (CI) wave function \(\Psi\)
@ -2143,7 +2143,7 @@ produced by the code generator.
An illustration on how to read determinants is presented in the <a href="./examples.html">examples</a>.
</p>
<table id="org4db678d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc9d3fe0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2189,8 +2189,8 @@ An illustration on how to read determinants is presented in the <a href="./examp
</div>
</div>
<div id="outline-container-orgbdc7810" class="outline-3">
<h3 id="orgbdc7810"><span class="section-number-3">5.2</span> Configuration state functions (csf group)</h3>
<div id="outline-container-orge3e338d" class="outline-3">
<h3 id="orge3e338d"><span class="section-number-3">5.2</span> Configuration state functions (csf group)</h3>
<div class="outline-text-3" id="text-5-2">
<p>
The configuration interaction (CI) wave function \(\Psi\) can be
@ -2212,7 +2212,7 @@ matrix \(\langle D_I | \psi_J \rangle\) needed to project the CSFs in
the basis of Slater determinants.
</p>
<table id="org0a06d3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org579712e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2258,8 +2258,8 @@ the basis of Slater determinants.
</div>
</div>
<div id="outline-container-org80ee227" class="outline-3">
<h3 id="org80ee227"><span class="section-number-3">5.3</span> Amplitudes (amplitude group)</h3>
<div id="outline-container-org019412f" class="outline-3">
<h3 id="org019412f"><span class="section-number-3">5.3</span> Amplitudes (amplitude group)</h3>
<div class="outline-text-3" id="text-5-3">
<p>
The wave function may be expressed in terms of action of the cluster
@ -2330,7 +2330,7 @@ The order of the indices is chosen such that
<li>\(\dots\)</li>
</ul>
<table id="org00f435a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgcbbefe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2411,8 +2411,8 @@ The order of the indices is chosen such that
</div>
</div>
<div id="outline-container-org693bd72" class="outline-3">
<h3 id="org693bd72"><span class="section-number-3">5.4</span> Reduced density matrices (rdm group)</h3>
<div id="outline-container-org344fb39" class="outline-3">
<h3 id="org344fb39"><span class="section-number-3">5.4</span> Reduced density matrices (rdm group)</h3>
<div class="outline-text-3" id="text-5-4">
<p>
The reduced density matrices are defined in the basis of molecular
@ -2487,7 +2487,7 @@ expressed in a basis of a one-electron function
\(g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)\).
</p>
<table id="orgfb049eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org2015f8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2639,23 +2639,16 @@ expressed in a basis of a one-electron function
</div>
</div>
<div id="outline-container-org155f912" class="outline-2">
<h2 id="org155f912"><span class="section-number-2">6</span> Correlation factors</h2>
<div id="outline-container-org346b604" class="outline-2">
<h2 id="org346b604"><span class="section-number-2">6</span> Correlation factors</h2>
<div class="outline-text-2" id="text-6">
</div>
<div id="outline-container-org5d33d02" class="outline-3">
<h3 id="org5d33d02"><span class="section-number-3">6.1</span> Jastrow factor (jastrow group)</h3>
<div id="outline-container-org23a6fce" class="outline-3">
<h3 id="org23a6fce"><span class="section-number-3">6.1</span> Jastrow factor (jastrow group)</h3>
<div class="outline-text-3" id="text-6-1">
<p>
The Jastrow factor is an $N$-electron function to which the CI
expansion is multiplied: \(\Psi = \Phi \times \exp(J)\),
where
</p>
<p>
\[
J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R})
\]
</p>
<p>
@ -2676,14 +2669,21 @@ following:
</ul>
</div>
<div id="outline-container-org568ada4" class="outline-4">
<h4 id="org568ada4"><span class="section-number-4">6.1.1</span> CHAMP</h4>
<div id="outline-container-org1f64d88" class="outline-4">
<h4 id="org1f64d88"><span class="section-number-4">6.1.1</span> CHAMP</h4>
<div class="outline-text-4" id="text-6-1-1">
<p>
The first form of Jastrow factor is the one used in
the <a href="https://trex-coe.eu/trex-quantum-chemistry-codes/champ">CHAMP</a> program.
the <a href="https://trex-coe.eu/trex-quantum-chemistry-codes/champ">CHAMP</a> program:
</p>
<p>
\[
J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R})
\]
</p>
<p>
\(J_{\text{eN}}\) contains electron-nucleus terms:
</p>
@ -2747,29 +2747,108 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
</div>
</div>
<div id="outline-container-org0414726" class="outline-4">
<h4 id="org0414726"><span class="section-number-4">6.1.2</span> mu</h4>
<div id="outline-container-orgfbc6158" class="outline-4">
<h4 id="orgfbc6158"><span class="section-number-4">6.1.2</span> Mu</h4>
<div class="outline-text-4" id="text-6-1-2">
<p>
The "mu" Jastrow factor has only a single parameter \(\mu\) for the
<a href="https://doi.org/10.1063/5.0044683">electron-electron term</a>:
<a href="https://aip.scitation.org/doi/10.1063/5.0044683">Mu-Jastrow</a> is based on a one-parameter correlation factor that has
been introduced in the context of transcorrelated methods. This
correlation factor imposes the electron-electron cusp and it is
built such that the leading order in \(1/r_{12}\) of the effective
two-electron potential reproduces the long-range interaction of the
range-separated density functional theory. Its analytical
expression reads
</p>
<p>
\[
J(\mathbf{r}, \mathbf{R}) = J_{\text{eeN}}(\mathbf{r}, \mathbf{R}) +
J_{\text{eN}}(\mathbf{r}, \mathbf{R})
\].
</p>
<p>
The electron-electron cusp is incorporated in the three-body term.
</p>
<p>
\[
J_\text{eeN} (\mathbf{r}, \mathbf{R}) =
\sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1} \, u\left(\mu, r_{ij}\right) \,
\Pi_{\alpha=1}^{N_{\text{nucl}}} \, E_\alpha({R}_{i\alpha}) \, E_\alpha({R}_{j\alpha})
\]
</p>
<p>
\(u\) is an electron-electron function given by the symetric function
</p>
<p>
\[
u\left(\mu, r\right) = \frac{r}{2} \, \left[ 1 - \text{erf}(\mu\, r) \right] - \frac{1}{2 \, \mu \, \sqrt{\pi}} \exp \left[ -(\mu \, r)^2 \right].
\]
</p>
<p>
This electron-electron term is tuned by the parameter \(\mu\) which
controls the depth and the range of the Coulomb hole between
electrons.
</p>
<p>
An envelope function has been introduced to cancel out the Jastrow
effects between two-electrons when they are both close to a nucleus
(to perform a frozen-core calculation). The envelope function is
given by
</p>
<p>
\[
E_\alpha(R) = 1 - \exp\left( - \gamma_{\alpha} \, R^2 \right).
\]
</p>
<p>
In particular, if the parameters \(\gamma_\alpha\) tend to zero, the
Mu-Jastrow factor becomes a two-body Jastrow factor:
</p>
<p>
\[
J_{\text{ee}}(\mathbf{r}) =
\sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1} r_{ij}
\left( 1 - \text{erf}(\mu\, r_{ij})\right) - \frac{1}{\mu\sqrt{\pi}}
e^{-(\mu\,r_{ij})^2}
\sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1} \, u\left(\mu, r_{ij}\right)
\]
</p>
<p>
and for large \(\gamma_\alpha\) it becomes zero.
</p>
<p>
To increase the flexibility of the Jastrow and improve the
electron density the following electron-nucleus term is added
</p>
<p>
\[
J_{\text{eN}}(\mathbf{r},\mathbf{R}) = \sum_{i=1}^{N_\text{elec}} \sum_{\alpha=1}^{N_\text{nucl}} \,
\left[ \exp\left( a_{\alpha} R_{i \alpha}^2 \right) - 1\right].
\]
</p>
<p>
The parameter \(\mu\) is stored in the <code>ee</code> array, the parameters
\(\gamma_\alpha\) are stored in the <code>een</code> array, and the parameters
\(a_\alpha\) are stored in the <code>en</code> array.
</p>
</div>
</div>
<div id="outline-container-org7565f58" class="outline-4">
<h4 id="org7565f58"><span class="section-number-4">6.1.3</span> Table of values</h4>
<div id="outline-container-orgcc32e67" class="outline-4">
<h4 id="orgcc32e67"><span class="section-number-4">6.1.3</span> Table of values</h4>
<div class="outline-text-4" id="text-6-1-3">
<table id="orgfa3c042" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org811a25c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2873,8 +2952,8 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
</div>
</div>
<div id="outline-container-orgace521c" class="outline-2">
<h2 id="orgace521c"><span class="section-number-2">7</span> Quantum Monte Carlo data (qmc group)</h2>
<div id="outline-container-org5d0408f" class="outline-2">
<h2 id="org5d0408f"><span class="section-number-2">7</span> Quantum Monte Carlo data (qmc group)</h2>
<div class="outline-text-2" id="text-7">
<p>
In quantum Monte Carlo calculations, the wave function is evaluated
@ -2888,7 +2967,7 @@ By convention, the electron coordinates contain first all the electrons
of $&uarr;$-spin and then all the $&darr;$-spin.
</p>
<table id="orga9667bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgfe35447" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2943,7 +3022,7 @@ 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: 2023-01-04 Wed 13:09</p>
<p class="date">Created: 2023-01-07 Sat 17:42</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>