mirror of
https://github.com/TREX-CoE/trexio.git
synced 2025-04-30 04:14:54 +02:00
Deploying to gh-pages from @ TREX-CoE/trexio@3b1b85f095 🚀
This commit is contained in:
scemama
parent
a8a0ed5cd6
commit
289bf0b84e
@ -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>
|
||||
<!-- 2022-12-26 Mon 12:37 -->
|
||||
<!-- 2022-12-27 Tue 16:07 -->
|
||||
<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: 2022-12-26 Mon 12:37</p>
|
||||
<p class="date">Created: 2022-12-27 Tue 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-26 Mon 12:37 -->
|
||||
<!-- 2022-12-27 Tue 16:07 -->
|
||||
<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="#org6b42fff">1. Accessing sparse quantities (integrals)</a>
|
||||
<li><a href="#org7323a59">1. Accessing sparse quantities (integrals)</a>
|
||||
<ul>
|
||||
<li><a href="#org2681e67">1.1. Fortran</a>
|
||||
<li><a href="#org6737724">1.1. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org1d5ea30">1.1.1. Declare Temporary variables</a></li>
|
||||
<li><a href="#org751976f">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
|
||||
<li><a href="#org236ee65">1.1.3. Read the nuclear repulsion energy</a></li>
|
||||
<li><a href="#org9694aee">1.1.4. Read the number of molecular orbitals</a></li>
|
||||
<li><a href="#org0400e56">1.1.5. Allocate memory</a></li>
|
||||
<li><a href="#orgab8a85f">1.1.6. Read one-electron quantities</a></li>
|
||||
<li><a href="#org28f773d">1.1.7. Read two-electron quantities</a>
|
||||
<li><a href="#orgb9abeeb">1.1.1. Declare Temporary variables</a></li>
|
||||
<li><a href="#org7085900">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
|
||||
<li><a href="#org7bbccbd">1.1.3. Read the nuclear repulsion energy</a></li>
|
||||
<li><a href="#org4111878">1.1.4. Read the number of molecular orbitals</a></li>
|
||||
<li><a href="#org1dd2f79">1.1.5. Allocate memory</a></li>
|
||||
<li><a href="#orgd7c8716">1.1.6. Read one-electron quantities</a></li>
|
||||
<li><a href="#orgfb00001">1.1.7. Read two-electron quantities</a>
|
||||
<ul>
|
||||
<li><a href="#org93d118a">1.1.7.1. Electron repulsion integrals</a></li>
|
||||
<li><a href="#orgbe7eb3e">1.1.7.2. Reduced density matrix</a></li>
|
||||
<li><a href="#org1ad43c4">1.1.7.1. Electron repulsion integrals</a></li>
|
||||
<li><a href="#org20970e5">1.1.7.2. Reduced density matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab0d621">1.1.8. Compute the energy</a></li>
|
||||
<li><a href="#org6dae4fe">1.1.9. Terminate</a></li>
|
||||
<li><a href="#org6d18e2a">1.1.8. Compute the energy</a></li>
|
||||
<li><a href="#org825f60d">1.1.9. Terminate</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb99c155">2. Reading determinants</a>
|
||||
<li><a href="#org43201f3">2. Reading determinants</a>
|
||||
<ul>
|
||||
<li><a href="#orgddd2b28">2.1. Fortran</a></li>
|
||||
<li><a href="#orgd4b88e4">2.1. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,12 +378,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6b42fff" class="outline-2">
|
||||
<h2 id="org6b42fff"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
|
||||
<div id="outline-container-org7323a59" class="outline-2">
|
||||
<h2 id="org7323a59"><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-org2681e67" class="outline-3">
|
||||
<h3 id="org2681e67"><span class="section-number-3">1.1</span> Fortran</h3>
|
||||
<div id="outline-container-org6737724" class="outline-3">
|
||||
<h3 id="org6737724"><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-org1d5ea30" class="outline-4">
|
||||
<h4 id="org1d5ea30"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
|
||||
<div id="outline-container-orgb9abeeb" class="outline-4">
|
||||
<h4 id="orgb9abeeb"><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-org751976f" class="outline-4">
|
||||
<h4 id="org751976f"><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-org7085900" class="outline-4">
|
||||
<h4 id="org7085900"><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-org236ee65" class="outline-4">
|
||||
<h4 id="org236ee65"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
|
||||
<div id="outline-container-org7bbccbd" class="outline-4">
|
||||
<h4 id="org7bbccbd"><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-org9694aee" class="outline-4">
|
||||
<h4 id="org9694aee"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
|
||||
<div id="outline-container-org4111878" class="outline-4">
|
||||
<h4 id="org4111878"><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-org0400e56" class="outline-4">
|
||||
<h4 id="org0400e56"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
|
||||
<div id="outline-container-org1dd2f79" class="outline-4">
|
||||
<h4 id="org1dd2f79"><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-orgab8a85f" class="outline-4">
|
||||
<h4 id="orgab8a85f"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
|
||||
<div id="outline-container-orgd7c8716" class="outline-4">
|
||||
<h4 id="orgd7c8716"><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-org28f773d" class="outline-4">
|
||||
<h4 id="org28f773d"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
|
||||
<div id="outline-container-orgfb00001" class="outline-4">
|
||||
<h4 id="orgfb00001"><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-org93d118a" class="outline-5">
|
||||
<h5 id="org93d118a"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
|
||||
<div id="outline-container-org1ad43c4" class="outline-5">
|
||||
<h5 id="org1ad43c4"><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-orgbe7eb3e" class="outline-5">
|
||||
<h5 id="orgbe7eb3e"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
|
||||
<div id="outline-container-org20970e5" class="outline-5">
|
||||
<h5 id="org20970e5"><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-orgab0d621" class="outline-4">
|
||||
<h4 id="orgab0d621"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
|
||||
<div id="outline-container-org6d18e2a" class="outline-4">
|
||||
<h4 id="org6d18e2a"><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-org6dae4fe" class="outline-4">
|
||||
<h4 id="org6dae4fe"><span class="section-number-4">1.1.9</span> Terminate</h4>
|
||||
<div id="outline-container-org825f60d" class="outline-4">
|
||||
<h4 id="org825f60d"><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-orgb99c155" class="outline-2">
|
||||
<h2 id="orgb99c155"><span class="section-number-2">2</span> Reading determinants</h2>
|
||||
<div id="outline-container-org43201f3" class="outline-2">
|
||||
<h2 id="org43201f3"><span class="section-number-2">2</span> Reading determinants</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgddd2b28" class="outline-3">
|
||||
<h3 id="orgddd2b28"><span class="section-number-3">2.1</span> Fortran</h3>
|
||||
<div id="outline-container-orgd4b88e4" class="outline-3">
|
||||
<h3 id="orgd4b88e4"><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: 2022-12-26 Mon 12:37</p>
|
||||
<p class="date">Created: 2022-12-27 Tue 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-26 Mon 12:37 -->
|
||||
<!-- 2022-12-27 Tue 16:07 -->
|
||||
<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: 2022-12-26 Mon 12:37</p>
|
||||
<p class="date">Created: 2022-12-27 Tue 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-26 Mon 12:37 -->
|
||||
<!-- 2022-12-27 Tue 16:07 -->
|
||||
<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="#orgde8af7f">1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#org43f06d4">2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org8a79c6e">3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#orgad11ff1">4. Template for HDF5 has a group</a></li>
|
||||
<li><a href="#org078da01">5. Template for HDF5 has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org47e2536">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org907180e">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
|
||||
<li><a href="#org7f74c9a">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
|
||||
<li><a href="#orga1ca532">9. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org19866f9">10. Template for HDF5 has/read/write a string attribute</a></li>
|
||||
<li><a href="#org4e4e30c">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#orgd396f24">12. Source code for the determinant part</a></li>
|
||||
<li><a href="#org683c21e">13. Helper functions</a></li>
|
||||
<li><a href="#org203f952">1. Template for HDF5 definitions</a></li>
|
||||
<li><a href="#orgc7941d7">2. Template for HDF5 structures</a></li>
|
||||
<li><a href="#org07d68c2">3. Template for HDF5 init/deinit</a></li>
|
||||
<li><a href="#org6445548">4. Template for HDF5 has a group</a></li>
|
||||
<li><a href="#org099b17e">5. Template for HDF5 has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#org784910a">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org707e932">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
|
||||
<li><a href="#org7fc21f0">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
|
||||
<li><a href="#org720d400">9. Template for HDF5 has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orgfa96f64">10. Template for HDF5 has/read/write a string attribute</a></li>
|
||||
<li><a href="#orgefd0102">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org5cbd228">12. Source code for the determinant part</a></li>
|
||||
<li><a href="#orge1abfdb">13. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde8af7f" class="outline-2">
|
||||
<h2 id="orgde8af7f"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
|
||||
<div id="outline-container-org203f952" class="outline-2">
|
||||
<h2 id="org203f952"><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-org43f06d4" class="outline-2">
|
||||
<h2 id="org43f06d4"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
|
||||
<div id="outline-container-orgc7941d7" class="outline-2">
|
||||
<h2 id="orgc7941d7"><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-org8a79c6e" class="outline-2">
|
||||
<h2 id="org8a79c6e"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
|
||||
<div id="outline-container-org07d68c2" class="outline-2">
|
||||
<h2 id="org07d68c2"><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-orgad11ff1" class="outline-2">
|
||||
<h2 id="orgad11ff1"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
|
||||
<div id="outline-container-org6445548" class="outline-2">
|
||||
<h2 id="org6445548"><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-org078da01" class="outline-2">
|
||||
<h2 id="org078da01"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
|
||||
<div id="outline-container-org099b17e" class="outline-2">
|
||||
<h2 id="org099b17e"><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-org47e2536" class="outline-2">
|
||||
<h2 id="org47e2536"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
|
||||
<div id="outline-container-org784910a" class="outline-2">
|
||||
<h2 id="org784910a"><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-org907180e" class="outline-2">
|
||||
<h2 id="org907180e"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
|
||||
<div id="outline-container-org707e932" class="outline-2">
|
||||
<h2 id="org707e932"><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-org7f74c9a" class="outline-2">
|
||||
<h2 id="org7f74c9a"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of buffered vectors</h2>
|
||||
<div id="outline-container-org7fc21f0" class="outline-2">
|
||||
<h2 id="org7fc21f0"><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-orga1ca532" class="outline-2">
|
||||
<h2 id="orga1ca532"><span class="section-number-2">9</span> Template for HDF5 has/read/write a dataset of strings</h2>
|
||||
<div id="outline-container-org720d400" class="outline-2">
|
||||
<h2 id="org720d400"><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-org19866f9" class="outline-2">
|
||||
<h2 id="org19866f9"><span class="section-number-2">10</span> Template for HDF5 has/read/write a string attribute</h2>
|
||||
<div id="outline-container-orgfa96f64" class="outline-2">
|
||||
<h2 id="orgfa96f64"><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-org4e4e30c" class="outline-2">
|
||||
<h2 id="org4e4e30c"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
|
||||
<div id="outline-container-orgefd0102" class="outline-2">
|
||||
<h2 id="orgefd0102"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<p>
|
||||
<b><b>Note:</b></b> in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected
|
||||
@ -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-orgd396f24" class="outline-2">
|
||||
<h2 id="orgd396f24"><span class="section-number-2">12</span> Source code for the determinant part</h2>
|
||||
<div id="outline-container-org5cbd228" class="outline-2">
|
||||
<h2 id="org5cbd228"><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-org683c21e" class="outline-2">
|
||||
<h2 id="org683c21e"><span class="section-number-2">13</span> Helper functions</h2>
|
||||
<div id="outline-container-orge1abfdb" class="outline-2">
|
||||
<h2 id="orge1abfdb"><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: 2022-12-26 Mon 12:37</p>
|
||||
<p class="date">Created: 2022-12-27 Tue 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-26 Mon 12:37 -->
|
||||
<!-- 2022-12-27 Tue 16:07 -->
|
||||
<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="#org5527014">1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org5175b46">2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org21a08b0">3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#orge38adfe">4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org24ae22c">5. Flush function (templated part)</a></li>
|
||||
<li><a href="#orgac03d40">6. Template for text read a group</a></li>
|
||||
<li><a href="#orgcc321b1">7. Template for text has a group</a></li>
|
||||
<li><a href="#orgee0e2ac">8. Template for text flush a group</a></li>
|
||||
<li><a href="#orgc533477">9. Template for text free memory</a></li>
|
||||
<li><a href="#orgdbb5310">10. Template for has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#orgc1b621e">11. Template for has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#orge4b0cf2">12. Template for has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#org87ed52f">13. Template for has/read/write a string attribute</a></li>
|
||||
<li><a href="#org438db19">14. Template for has/read/write the dataset of sparse data</a></li>
|
||||
<li><a href="#orga6aee18">15. Template for has/read/write a buffered vector</a></li>
|
||||
<li><a href="#org9c7c9e7">16. Template for text delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org5d03080">17. Source code for the determinant part</a></li>
|
||||
<li><a href="#orga17e734">1. Template for group-related structures in text back end</a></li>
|
||||
<li><a href="#org72d47ca">2. Template for general structure in text back end</a></li>
|
||||
<li><a href="#org1aec4a4">3. Initialize function (constant part)</a></li>
|
||||
<li><a href="#orgb827100">4. Deinitialize function (templated part)</a></li>
|
||||
<li><a href="#org54dcca0">5. Flush function (templated part)</a></li>
|
||||
<li><a href="#org3960f7e">6. Template for text read a group</a></li>
|
||||
<li><a href="#org274a283">7. Template for text has a group</a></li>
|
||||
<li><a href="#org2b650d7">8. Template for text flush a group</a></li>
|
||||
<li><a href="#orge491474">9. Template for text free memory</a></li>
|
||||
<li><a href="#orge01ce81">10. Template for has/read/write a numerical attribute</a></li>
|
||||
<li><a href="#orga6f1702">11. Template for has/read/write a dataset of numerical data</a></li>
|
||||
<li><a href="#org1802d4f">12. Template for has/read/write a dataset of strings</a></li>
|
||||
<li><a href="#orgc42c38f">13. Template for has/read/write a string attribute</a></li>
|
||||
<li><a href="#orgf2f6434">14. Template for has/read/write the dataset of sparse data</a></li>
|
||||
<li><a href="#orgbd52584">15. Template for has/read/write a buffered vector</a></li>
|
||||
<li><a href="#org8c20dff">16. Template for text delete a group (UNSAFE mode)</a></li>
|
||||
<li><a href="#org1d182ef">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-org5527014" class="outline-2">
|
||||
<h2 id="org5527014"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
|
||||
<div id="outline-container-orga17e734" class="outline-2">
|
||||
<h2 id="orga17e734"><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-org5175b46" class="outline-2">
|
||||
<h2 id="org5175b46"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
|
||||
<div id="outline-container-org72d47ca" class="outline-2">
|
||||
<h2 id="org72d47ca"><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-org21a08b0" class="outline-2">
|
||||
<h2 id="org21a08b0"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
|
||||
<div id="outline-container-org1aec4a4" class="outline-2">
|
||||
<h2 id="org1aec4a4"><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-orge38adfe" class="outline-2">
|
||||
<h2 id="orge38adfe"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
|
||||
<div id="outline-container-orgb827100" class="outline-2">
|
||||
<h2 id="orgb827100"><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-org24ae22c" class="outline-2">
|
||||
<h2 id="org24ae22c"><span class="section-number-2">5</span> Flush function (templated part)</h2>
|
||||
<div id="outline-container-org54dcca0" class="outline-2">
|
||||
<h2 id="org54dcca0"><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-orgac03d40" class="outline-2">
|
||||
<h2 id="orgac03d40"><span class="section-number-2">6</span> Template for text read a group</h2>
|
||||
<div id="outline-container-org3960f7e" class="outline-2">
|
||||
<h2 id="org3960f7e"><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-orgcc321b1" class="outline-2">
|
||||
<h2 id="orgcc321b1"><span class="section-number-2">7</span> Template for text has a group</h2>
|
||||
<div id="outline-container-org274a283" class="outline-2">
|
||||
<h2 id="org274a283"><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-orgee0e2ac" class="outline-2">
|
||||
<h2 id="orgee0e2ac"><span class="section-number-2">8</span> Template for text flush a group</h2>
|
||||
<div id="outline-container-org2b650d7" class="outline-2">
|
||||
<h2 id="org2b650d7"><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-orgc533477" class="outline-2">
|
||||
<h2 id="orgc533477"><span class="section-number-2">9</span> Template for text free memory</h2>
|
||||
<div id="outline-container-orge491474" class="outline-2">
|
||||
<h2 id="orge491474"><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-orgdbb5310" class="outline-2">
|
||||
<h2 id="orgdbb5310"><span class="section-number-2">10</span> Template for has/read/write a numerical attribute</h2>
|
||||
<div id="outline-container-orge01ce81" class="outline-2">
|
||||
<h2 id="orge01ce81"><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-orgc1b621e" class="outline-2">
|
||||
<h2 id="orgc1b621e"><span class="section-number-2">11</span> Template for has/read/write a dataset of numerical data</h2>
|
||||
<div id="outline-container-orga6f1702" class="outline-2">
|
||||
<h2 id="orga6f1702"><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-orge4b0cf2" class="outline-2">
|
||||
<h2 id="orge4b0cf2"><span class="section-number-2">12</span> Template for has/read/write a dataset of strings</h2>
|
||||
<div id="outline-container-org1802d4f" class="outline-2">
|
||||
<h2 id="org1802d4f"><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-org87ed52f" class="outline-2">
|
||||
<h2 id="org87ed52f"><span class="section-number-2">13</span> Template for has/read/write a string attribute</h2>
|
||||
<div id="outline-container-orgc42c38f" class="outline-2">
|
||||
<h2 id="orgc42c38f"><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-org438db19" class="outline-2">
|
||||
<h2 id="org438db19"><span class="section-number-2">14</span> Template for has/read/write the dataset of sparse data</h2>
|
||||
<div id="outline-container-orgf2f6434" class="outline-2">
|
||||
<h2 id="orgf2f6434"><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-orga6aee18" class="outline-2">
|
||||
<h2 id="orga6aee18"><span class="section-number-2">15</span> Template for has/read/write a buffered vector</h2>
|
||||
<div id="outline-container-orgbd52584" class="outline-2">
|
||||
<h2 id="orgbd52584"><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-org9c7c9e7" class="outline-2">
|
||||
<h2 id="org9c7c9e7"><span class="section-number-2">16</span> Template for text delete a group (UNSAFE mode)</h2>
|
||||
<div id="outline-container-org8c20dff" class="outline-2">
|
||||
<h2 id="org8c20dff"><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-org5d03080" class="outline-2">
|
||||
<h2 id="org5d03080"><span class="section-number-2">17</span> Source code for the determinant part</h2>
|
||||
<div id="outline-container-org1d182ef" class="outline-2">
|
||||
<h2 id="org1d182ef"><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: 2022-12-26 Mon 12:37</p>
|
||||
<p class="date">Created: 2022-12-27 Tue 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
174
trex.html
174
trex.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-12-26 Mon 12:37 -->
|
||||
<!-- 2022-12-27 Tue 16:07 -->
|
||||
<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>
|
||||
@ -346,41 +346,41 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9f88fbd">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#orge30bb46">2. Electron (electron group)</a></li>
|
||||
<li><a href="#orge1b1c55">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#orgddd5083">4. Effective core potentials (ecp group)</a>
|
||||
<li><a href="#org22780b3">1. Metadata (metadata group)</a></li>
|
||||
<li><a href="#org83ef57e">2. Electron (electron group)</a></li>
|
||||
<li><a href="#org0c148fd">3. Nucleus (nucleus group)</a></li>
|
||||
<li><a href="#orgd8edbf3">4. Effective core potentials (ecp group)</a>
|
||||
<ul>
|
||||
<li><a href="#org4c78334">4.1. Example</a></li>
|
||||
<li><a href="#org30571c2">4.1. Example</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacb3c32">5. Basis set (basis group)</a>
|
||||
<li><a href="#org576a90b">5. Basis set (basis group)</a>
|
||||
<ul>
|
||||
<li><a href="#org2ca21fe">5.1. Gaussian and Slater-type orbitals</a></li>
|
||||
<li><a href="#orgf577c24">5.2. Plane waves</a></li>
|
||||
<li><a href="#orgbb1985e">5.3. Data definitions</a></li>
|
||||
<li><a href="#orgaea0e3d">5.4. Example</a></li>
|
||||
<li><a href="#orgc0173b7">5.1. Gaussian and Slater-type orbitals</a></li>
|
||||
<li><a href="#orgcd31c84">5.2. Plane waves</a></li>
|
||||
<li><a href="#org3546c5b">5.3. Data definitions</a></li>
|
||||
<li><a href="#org48152cb">5.4. Example</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3710cb6">6. Atomic orbitals (ao group)</a>
|
||||
<li><a href="#orgf167e44">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="#org25419cb">7. Molecular orbitals (mo group)</a>
|
||||
<li><a href="#orgb863b31">7. Molecular orbitals (mo group)</a>
|
||||
<ul>
|
||||
<li><a href="#org4f324d4">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org06d3789">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
<li><a href="#org3a94888">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
|
||||
<li><a href="#org511073f">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89a3177">8. Slater determinants (determinant group)</a></li>
|
||||
<li><a href="#orgc83ec28">9. Configuration state functions (csf group)</a></li>
|
||||
<li><a href="#org811f1f7">10. Excited states (state group)</a></li>
|
||||
<li><a href="#org57aa690">11. Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org3decdf9">12. Cell (cell group)</a></li>
|
||||
<li><a href="#org18be7f2">13. Periodic boundary calculations (pbc group)</a></li>
|
||||
<li><a href="#orge2847c4">14. Quantum Monte Carlo data (qmc group)</a></li>
|
||||
<li><a href="#org4790589">8. Slater determinants (determinant group)</a></li>
|
||||
<li><a href="#org16fa608">9. Configuration state functions (csf group)</a></li>
|
||||
<li><a href="#org8f1a1eb">10. Excited states (state group)</a></li>
|
||||
<li><a href="#org45f477c">11. Reduced density matrices (rdm group)</a></li>
|
||||
<li><a href="#org8ade16b">12. Cell (cell group)</a></li>
|
||||
<li><a href="#orgd2292b1">13. Periodic boundary calculations (pbc group)</a></li>
|
||||
<li><a href="#org7291fcb">14. Quantum Monte Carlo data (qmc group)</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -442,8 +442,8 @@ For determinant lists (integer bit fields), the <code>special</code> attribute i
|
||||
This means that the source code is not produced by the generator, but hand-written.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org9f88fbd" class="outline-2">
|
||||
<h2 id="org9f88fbd"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
|
||||
<div id="outline-container-org22780b3" class="outline-2">
|
||||
<h2 id="org22780b3"><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
|
||||
@ -453,7 +453,7 @@ which have participated to the creation of the file, a list of
|
||||
authors of the file, and a textual description.
|
||||
</p>
|
||||
|
||||
<table id="org29d7bc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c2526f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -534,15 +534,15 @@ then the <code>unsafe</code> attribute value can be manually overwritten (in uns
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge30bb46" class="outline-2">
|
||||
<h2 id="orge30bb46"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div id="outline-container-org83ef57e" class="outline-2">
|
||||
<h2 id="org83ef57e"><span class="section-number-2">2</span> Electron (electron group)</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
We consider wave functions expressed in the spin-free formalism, where
|
||||
the number of ↑ and ↓ electrons is fixed.
|
||||
</p>
|
||||
|
||||
<table id="orgac36bfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7476886" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,15 +588,15 @@ the number of ↑ and ↓ electrons is fixed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1b1c55" class="outline-2">
|
||||
<h2 id="orge1b1c55"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
|
||||
<div id="outline-container-org0c148fd" class="outline-2">
|
||||
<h2 id="org0c148fd"><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="org2c0d4e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7a22b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -663,8 +663,8 @@ given in Cartesian \((x,y,z)\) format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddd5083" class="outline-2">
|
||||
<h2 id="orgddd5083"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
|
||||
<div id="outline-container-orgd8edbf3" class="outline-2">
|
||||
<h2 id="orgd8edbf3"><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
|
||||
@ -697,7 +697,7 @@ 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="orgb139343" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org254be10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -799,8 +799,8 @@ If you encounter the aforementioned issue, please report it to our <a href="http
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c78334" class="outline-3">
|
||||
<h3 id="org4c78334"><span class="section-number-3">4.1</span> Example</h3>
|
||||
<div id="outline-container-org30571c2" class="outline-3">
|
||||
<h3 id="org30571c2"><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
|
||||
@ -863,12 +863,12 @@ power = [
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb3c32" class="outline-2">
|
||||
<h2 id="orgacb3c32"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div id="outline-container-org576a90b" class="outline-2">
|
||||
<h2 id="org576a90b"><span class="section-number-2">5</span> Basis set (basis group)</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2ca21fe" class="outline-3">
|
||||
<h3 id="org2ca21fe"><span class="section-number-3">5.1</span> Gaussian and Slater-type orbitals</h3>
|
||||
<div id="outline-container-orgc0173b7" class="outline-3">
|
||||
<h3 id="orgc0173b7"><span class="section-number-3">5.1</span> Gaussian and Slater-type orbitals</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
We consider here basis functions centered on nuclei. Hence, we enable
|
||||
@ -922,8 +922,8 @@ All the basis set parameters are stored in one-dimensional arrays.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf577c24" class="outline-3">
|
||||
<h3 id="orgf577c24"><span class="section-number-3">5.2</span> Plane waves</h3>
|
||||
<div id="outline-container-orgcd31c84" class="outline-3">
|
||||
<h3 id="orgcd31c84"><span class="section-number-3">5.2</span> Plane waves</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<p>
|
||||
A plane wave is defined as
|
||||
@ -943,10 +943,10 @@ cutoff <code>e_cut</code> is the only input data relevant to plane waves.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb1985e" class="outline-3">
|
||||
<h3 id="orgbb1985e"><span class="section-number-3">5.3</span> Data definitions</h3>
|
||||
<div id="outline-container-org3546c5b" class="outline-3">
|
||||
<h3 id="org3546c5b"><span class="section-number-3">5.3</span> Data definitions</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<table id="orgeda2454" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org074568b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1055,8 +1055,8 @@ cutoff <code>e_cut</code> is the only input data relevant to plane waves.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaea0e3d" class="outline-3">
|
||||
<h3 id="orgaea0e3d"><span class="section-number-3">5.4</span> Example</h3>
|
||||
<div id="outline-container-org48152cb" class="outline-3">
|
||||
<h3 id="org48152cb"><span class="section-number-3">5.4</span> Example</h3>
|
||||
<div class="outline-text-3" id="text-5-4">
|
||||
<p>
|
||||
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
|
||||
@ -1134,8 +1134,8 @@ prim_factor =
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3710cb6" class="outline-2">
|
||||
<h2 id="org3710cb6"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
|
||||
<div id="outline-container-orgf167e44" class="outline-2">
|
||||
<h2 id="orgf167e44"><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
|
||||
@ -1188,13 +1188,13 @@ shell, as in the GAMESS convention where
|
||||
|
||||
<p>
|
||||
In such a case, one should set the normalization of the shell (in
|
||||
the <a href="#orgacb3c32">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
|
||||
the <a href="#org576a90b">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="org5a9b703" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9242b15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1246,7 +1246,7 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36b4402" class="outline-3">
|
||||
<div id="outline-container-org93fd21f" class="outline-3">
|
||||
<h3 id="ao_one_e"><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">
|
||||
@ -1264,7 +1264,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
|
||||
over atomic orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org8b4ab4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb76c157" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1359,7 +1359,7 @@ over atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba9769a" class="outline-3">
|
||||
<div id="outline-container-orgae0d905" class="outline-3">
|
||||
<h3 id="ao_two_e"><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>
|
||||
@ -1381,7 +1381,7 @@ notation.
|
||||
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
|
||||
</ul>
|
||||
|
||||
<table id="org994b101" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org760f4e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1421,10 +1421,10 @@ notation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25419cb" class="outline-2">
|
||||
<h2 id="org25419cb"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div id="outline-container-orgb863b31" class="outline-2">
|
||||
<h2 id="orgb863b31"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<table id="org250d732" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga632309" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1511,8 +1511,8 @@ notation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f324d4" class="outline-3">
|
||||
<h3 id="org4f324d4"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
|
||||
<div id="outline-container-org3a94888" class="outline-3">
|
||||
<h3 id="org3a94888"><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
|
||||
@ -1520,7 +1520,7 @@ The operators as the same as those defined in the
|
||||
the basis of molecular orbitals.
|
||||
</p>
|
||||
|
||||
<table id="org84d300f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9977be4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1615,8 +1615,8 @@ the basis of molecular orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06d3789" class="outline-3">
|
||||
<h3 id="org06d3789"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
|
||||
<div id="outline-container-org511073f" class="outline-3">
|
||||
<h3 id="org511073f"><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 are the same as those defined in the
|
||||
@ -1634,7 +1634,7 @@ The Cholesky decomposition of the integrals can also be stored:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org49eb1d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93973d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1702,8 +1702,8 @@ The Cholesky decomposition of the integrals can also be stored:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89a3177" class="outline-2">
|
||||
<h2 id="org89a3177"><span class="section-number-2">8</span> Slater determinants (determinant group)</h2>
|
||||
<div id="outline-container-org4790589" class="outline-2">
|
||||
<h2 id="org4790589"><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 \(\Psi\)
|
||||
@ -1745,7 +1745,7 @@ 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="org33e994a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f4e818" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1791,8 +1791,8 @@ An illustration on how to read determinants is presented in the <a href="./examp
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc83ec28" class="outline-2">
|
||||
<h2 id="orgc83ec28"><span class="section-number-2">9</span> Configuration state functions (csf group)</h2>
|
||||
<div id="outline-container-org16fa608" class="outline-2">
|
||||
<h2 id="org16fa608"><span class="section-number-2">9</span> Configuration state functions (csf group)</h2>
|
||||
<div class="outline-text-2" id="text-9">
|
||||
<p>
|
||||
The configuration interaction (CI) wave function \(\Psi\) can be
|
||||
@ -1814,7 +1814,7 @@ matrix \(\langle D_I | \psi_J \rangle\) needed to project the CSFs in
|
||||
the basis of Slater determinants.
|
||||
</p>
|
||||
|
||||
<table id="org6ba138f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ee75f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1860,8 +1860,8 @@ the basis of Slater determinants.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org811f1f7" class="outline-2">
|
||||
<h2 id="org811f1f7"><span class="section-number-2">10</span> Excited states (state group)</h2>
|
||||
<div id="outline-container-org8f1a1eb" class="outline-2">
|
||||
<h2 id="org8f1a1eb"><span class="section-number-2">10</span> Excited states (state group)</h2>
|
||||
<div class="outline-text-2" id="text-10">
|
||||
<p>
|
||||
This group contains information about excited states. Since only a
|
||||
@ -1878,7 +1878,7 @@ integrals, etc.
|
||||
The <code>id</code> and <code>current_label</code> attributes need to be specified for each file.
|
||||
</p>
|
||||
|
||||
<table id="orgfadb0d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1e08bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1938,8 +1938,8 @@ The <code>id</code> and <code>current_label</code> attributes need to be specifi
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57aa690" class="outline-2">
|
||||
<h2 id="org57aa690"><span class="section-number-2">11</span> Reduced density matrices (rdm group)</h2>
|
||||
<div id="outline-container-org45f477c" class="outline-2">
|
||||
<h2 id="org45f477c"><span class="section-number-2">11</span> Reduced density matrices (rdm group)</h2>
|
||||
<div class="outline-text-2" id="text-11">
|
||||
<p>
|
||||
The reduced density matrices are defined in the basis of molecular
|
||||
@ -2014,7 +2014,7 @@ 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="orgd9cdeef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc35191c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,15 +2165,15 @@ expressed in a basis of a one-electron function
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3decdf9" class="outline-2">
|
||||
<h2 id="org3decdf9"><span class="section-number-2">12</span> Cell (cell group)</h2>
|
||||
<div id="outline-container-org8ade16b" class="outline-2">
|
||||
<h2 id="org8ade16b"><span class="section-number-2">12</span> Cell (cell group)</h2>
|
||||
<div class="outline-text-2" id="text-12">
|
||||
<p>
|
||||
3 Lattice vectors to define a box containing the system, for example
|
||||
used in periodic calculations.
|
||||
</p>
|
||||
|
||||
<table id="orge2a5c3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43f68c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,15 +2219,15 @@ used in periodic calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18be7f2" class="outline-2">
|
||||
<h2 id="org18be7f2"><span class="section-number-2">13</span> Periodic boundary calculations (pbc group)</h2>
|
||||
<div id="outline-container-orgd2292b1" class="outline-2">
|
||||
<h2 id="orgd2292b1"><span class="section-number-2">13</span> Periodic boundary calculations (pbc group)</h2>
|
||||
<div class="outline-text-2" id="text-13">
|
||||
<p>
|
||||
A single $k$-point per TREXIO file can be stored. The $k$-point is
|
||||
defined in this group.
|
||||
</p>
|
||||
|
||||
<table id="orgf042f8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87a85cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2249,7 +2249,7 @@ defined in this group.
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>is_periodic</code></td>
|
||||
<td class="org-left"><code>periodic</code></td>
|
||||
<td class="org-left"><code>int</code></td>
|
||||
<td class="org-left"> </td>
|
||||
<td class="org-left"><code>1</code>: true or <code>0</code>: false</td>
|
||||
@ -2266,8 +2266,8 @@ defined in this group.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2847c4" class="outline-2">
|
||||
<h2 id="orge2847c4"><span class="section-number-2">14</span> Quantum Monte Carlo data (qmc group)</h2>
|
||||
<div id="outline-container-org7291fcb" class="outline-2">
|
||||
<h2 id="org7291fcb"><span class="section-number-2">14</span> Quantum Monte Carlo data (qmc group)</h2>
|
||||
<div class="outline-text-2" id="text-14">
|
||||
<p>
|
||||
In quantum Monte Carlo calculations, the wave function is evaluated
|
||||
@ -2281,7 +2281,7 @@ By convention, the electron coordinates contain first all the electrons
|
||||
of $↑$-spin and then all the $↓$-spin.
|
||||
</p>
|
||||
|
||||
<table id="org49c4d6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd33e500" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2336,7 +2336,7 @@ of $↑$-spin and then all the $↓$-spin.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX-CoE</p>
|
||||
<p class="date">Created: 2022-12-26 Mon 12:37</p>
|
||||
<p class="date">Created: 2022-12-27 Tue 16:07</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user