TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-03 20:54:07 +01:00
Code Issues Projects Releases Wiki Activity

Deploying to gh-pages from @ TREX-CoE/trexio@64081e46ad 🚀

Browse Source
This commit is contained in:
scemama 2022-01-07 10:53:26 +00:00
parent 5578efde02
commit 04c7f3cab4
7 changed files with 511 additions and 469 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
README.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-01-07 Fri 10:09 -->
<!-- 2022-01-07 Fri 10:53 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<meta name=google-site-verification content=jdDnuP2rYGJVy8AHSd-8LkmOmvK_dyz5buZ98wilYII />
@ -348,7 +348,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-01-07 Fri 10:09</p>
<p class="date">Created: 2022-01-07 Fri 10:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

82
examples.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-01-07 Fri 10:09 -->
<!-- 2022-01-07 Fri 10:53 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Examples</title>
@ -333,24 +333,24 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge047690">1. Accessing sparse quantities</a>
<li><a href="#org14ca8f6">1. Accessing sparse quantities</a>
<ul>
<li><a href="#orgcc8a140">1.1. Fortran</a>
<li><a href="#orgffee137">1.1. Fortran</a>
<ul>
<li><a href="#org63b8dc0">1.1.1. Declare Temporary variables</a></li>
<li><a href="#org2cdf6c1">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org0854a31">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#orgd926fe1">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org1db9484">1.1.5. Allocate memory</a></li>
<li><a href="#orge713f22">1.1.6. Read one-electron quantities</a></li>
<li><a href="#org0507a4f">1.1.7. Read two-electron quantities</a>
<li><a href="#orgdcc44bc">1.1.1. Declare Temporary variables</a></li>
<li><a href="#org41993cf">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org00c0f2b">1.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#orgbe7cf44">1.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#orgc7eecd9">1.1.5. Allocate memory</a></li>
<li><a href="#org25cd75e">1.1.6. Read one-electron quantities</a></li>
<li><a href="#orga9871b0">1.1.7. Read two-electron quantities</a>
<ul>
<li><a href="#org7e61001">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org5703c42">1.1.7.2. Reduced density matrix</a></li>
<li><a href="#org72c4148">1.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#orgb6f141c">1.1.7.2. Reduced density matrix</a></li>
</ul>
</li>
<li><a href="#org2adc532">1.1.8. Compute the energy</a></li>
<li><a href="#org1cb02dd">1.1.9. Terminate</a></li>
<li><a href="#org3479493">1.1.8. Compute the energy</a></li>
<li><a href="#org94a8a1e">1.1.9. Terminate</a></li>
</ul>
</li>
</ul>
@ -360,12 +360,12 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-orge047690" class="outline-2">
<h2 id="orge047690"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
<div id="outline-container-org14ca8f6" class="outline-2">
<h2 id="org14ca8f6"><span class="section-number-2">1</span> Accessing sparse quantities</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-orgcc8a140" class="outline-3">
<h3 id="orgcc8a140"><span class="section-number-3">1.1</span> Fortran</h3>
<div id="outline-container-orgffee137" class="outline-3">
<h3 id="orgffee137"><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>
@ -413,8 +413,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org63b8dc0" class="outline-4">
<h4 id="org63b8dc0"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
<div id="outline-container-orgdcc44bc" class="outline-4">
<h4 id="orgdcc44bc"><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>
@ -429,8 +429,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org2cdf6c1" class="outline-4">
<h4 id="org2cdf6c1"><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-org41993cf" class="outline-4">
<h4 id="org41993cf"><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)
@ -446,8 +446,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org0854a31" class="outline-4">
<h4 id="org0854a31"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
<div id="outline-container-org00c0f2b" class="outline-4">
<h4 id="org00c0f2b"><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)
@ -461,8 +461,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-orgd926fe1" class="outline-4">
<h4 id="orgd926fe1"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
<div id="outline-container-orgbe7cf44" class="outline-4">
<h4 id="orgbe7cf44"><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)
@ -476,8 +476,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5
</div>
</div>
<div id="outline-container-org1db9484" class="outline-4">
<h4 id="org1db9484"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
<div id="outline-container-orgc7eecd9" class="outline-4">
<h4 id="orgc7eecd9"><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) )
@ -489,8 +489,8 @@ W(:,:,:,:) = 0.d0
</div>
</div>
<div id="outline-container-orge713f22" class="outline-4">
<h4 id="orge713f22"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
<div id="outline-container-org25cd75e" class="outline-4">
<h4 id="org25cd75e"><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)
@ -522,8 +522,8 @@ rc = trexio_read_rdm_1e(f, D)
</div>
</div>
<div id="outline-container-org0507a4f" class="outline-4">
<h4 id="org0507a4f"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
<div id="outline-container-orga9871b0" class="outline-4">
<h4 id="orga9871b0"><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
@ -539,8 +539,8 @@ to be protected in the critical section when modified.
</p>
</div>
<div id="outline-container-org7e61001" class="outline-5">
<h5 id="org7e61001"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
<div id="outline-container-org72c4148" class="outline-5">
<h5 id="org72c4148"><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)
@ -589,8 +589,8 @@ icount = BUFSIZE
</div>
</div>
<div id="outline-container-org5703c42" class="outline-5">
<h5 id="org5703c42"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
<div id="outline-container-orgb6f141c" class="outline-5">
<h5 id="orgb6f141c"><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)
@ -634,8 +634,8 @@ icount = bufsize
</div>
</div>
<div id="outline-container-org2adc532" class="outline-4">
<h4 id="org2adc532"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
<div id="outline-container-org3479493" class="outline-4">
<h4 id="org3479493"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
<div class="outline-text-4" id="text-1-1-8">
<p>
As \((n,m)\) 2D arrays are stored in memory as \((\n times m)\) 1D
@ -669,8 +669,8 @@ E = E + E_nn
</div>
</div>
<div id="outline-container-org1cb02dd" class="outline-4">
<h4 id="org1cb02dd"><span class="section-number-4">1.1.9</span> Terminate</h4>
<div id="outline-container-org94a8a1e" class="outline-4">
<h4 id="org94a8a1e"><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 )
@ -685,7 +685,7 @@ E = E + E_nn
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-01-07 Fri 10:09</p>
<p class="date">Created: 2022-01-07 Fri 10:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

4
index.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-01-07 Fri 10:09 -->
<!-- 2022-01-07 Fri 10:53 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<meta name=google-site-verification content=jdDnuP2rYGJVy8AHSd-8LkmOmvK_dyz5buZ98wilYII />
@ -348,7 +348,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-01-07 Fri 10:09</p>
<p class="date">Created: 2022-01-07 Fri 10:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

618
templator_front.html
View File

File diff suppressed because it is too large Load Diff

64
templator_hdf5.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-01-07 Fri 10:09 -->
<!-- 2022-01-07 Fri 10:53 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>HDF5 back end</title>
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org13e8630">1. HDF5 back end</a>
<li><a href="#org8e2f866">1. HDF5 back end</a>
<ul>
<li><a href="#org02e6509">1.1. Template for HDF5 definitions</a></li>
<li><a href="#org0e326a4">1.2. Template for HDF5 structures</a></li>
<li><a href="#orgdbf3a8d">1.3. Template for HDF5 init/deinit</a></li>
<li><a href="#orgd7c406d">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
<li><a href="#org049c5fe">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
<li><a href="#orge8bd226">1.6. Template for HDF5 has/read/write the dataset of sparse data</a></li>
<li><a href="#orgfed449f">1.7. Template for HDF5 has/read/write the dataset of strings</a></li>
<li><a href="#org50d49b9">1.8. Template for HDF5 has/read/write the string attribute</a></li>
<li><a href="#orgd444d7d">1.9. Helper functions</a></li>
<li><a href="#org532c95f">1.1. Template for HDF5 definitions</a></li>
<li><a href="#org70f47f1">1.2. Template for HDF5 structures</a></li>
<li><a href="#orged6aa4c">1.3. Template for HDF5 init/deinit</a></li>
<li><a href="#org7b87d5e">1.4. Template for HDF5 has/read/write the numerical attribute</a></li>
<li><a href="#orge577605">1.5. Template for HDF5 has/read/write the dataset of numerical data</a></li>
<li><a href="#org7e002e8">1.6. Template for HDF5 has/read/write the dataset of sparse data</a></li>
<li><a href="#org60ed488">1.7. Template for HDF5 has/read/write the dataset of strings</a></li>
<li><a href="#org6902462">1.8. Template for HDF5 has/read/write the string attribute</a></li>
<li><a href="#orgd22a052">1.9. Helper functions</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org13e8630" class="outline-2">
<h2 id="org13e8630"><span class="section-number-2">1</span> HDF5 back end</h2>
<div id="outline-container-org8e2f866" class="outline-2">
<h2 id="org8e2f866"><span class="section-number-2">1</span> HDF5 back end</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-org02e6509" class="outline-3">
<h3 id="org02e6509"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
<div id="outline-container-org532c95f" class="outline-3">
<h3 id="org532c95f"><span class="section-number-3">1.1</span> Template for HDF5 definitions</h3>
<div class="outline-text-3" id="text-1-1">
<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>
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org0e326a4" class="outline-3">
<h3 id="org0e326a4"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
<div id="outline-container-org70f47f1" class="outline-3">
<h3 id="org70f47f1"><span class="section-number-3">1.2</span> Template for HDF5 structures</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_hdf5_s</span> {
@ -360,8 +360,8 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-orgdbf3a8d" class="outline-3">
<h3 id="orgdbf3a8d"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
<div id="outline-container-orged6aa4c" class="outline-3">
<h3 id="orged6aa4c"><span class="section-number-3">1.3</span> Template for HDF5 init/deinit</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -441,8 +441,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orgd7c406d" class="outline-3">
<h3 id="orgd7c406d"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
<div id="outline-container-org7b87d5e" class="outline-3">
<h3 id="org7b87d5e"><span class="section-number-3">1.4</span> Template for HDF5 has/read/write the numerical attribute</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -536,8 +536,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org049c5fe" class="outline-3">
<h3 id="org049c5fe"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
<div id="outline-container-orge577605" class="outline-3">
<h3 id="orge577605"><span class="section-number-3">1.5</span> Template for HDF5 has/read/write the dataset of numerical data</h3>
<div class="outline-text-3" id="text-1-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -659,8 +659,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orge8bd226" class="outline-3">
<h3 id="orge8bd226"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of sparse data</h3>
<div id="outline-container-org7e002e8" class="outline-3">
<h3 id="org7e002e8"><span class="section-number-3">1.6</span> Template for HDF5 has/read/write the dataset of sparse data</h3>
<div class="outline-text-3" id="text-1-6">
<p>
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
@ -861,8 +861,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
<div id="outline-container-orgfed449f" class="outline-3">
<h3 id="orgfed449f"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the dataset of strings</h3>
<div id="outline-container-org60ed488" class="outline-3">
<h3 id="org60ed488"><span class="section-number-3">1.7</span> Template for HDF5 has/read/write the dataset of strings</h3>
<div class="outline-text-3" id="text-1-7">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1066,8 +1066,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
<div id="outline-container-org50d49b9" class="outline-3">
<h3 id="org50d49b9"><span class="section-number-3">1.8</span> Template for HDF5 has/read/write the string attribute</h3>
<div id="outline-container-org6902462" class="outline-3">
<h3 id="org6902462"><span class="section-number-3">1.8</span> Template for HDF5 has/read/write the string attribute</h3>
<div class="outline-text-3" id="text-1-8">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1189,8 +1189,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
</div>
<div id="outline-container-orgd444d7d" class="outline-3">
<h3 id="orgd444d7d"><span class="section-number-3">1.9</span> Helper functions</h3>
<div id="outline-container-orgd22a052" class="outline-3">
<h3 id="orgd22a052"><span class="section-number-3">1.9</span> Helper functions</h3>
<div class="outline-text-3" id="text-1-9">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1452,7 +1452,7 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-01-07 Fri 10:09</p>
<p class="date">Created: 2022-01-07 Fri 10:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

92
templator_text.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-01-07 Fri 10:09 -->
<!-- 2022-01-07 Fri 10:53 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TEXT back end</title>
@ -311,28 +311,28 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org9c0503a">1. TEXT back end</a>
<li><a href="#org6f052bf">1. TEXT back end</a>
<ul>
<li><a href="#org650728f">1.1. Template for group-related structures in text back end</a></li>
<li><a href="#org4c91045">1.2. Template for general structure in text back end</a></li>
<li><a href="#orgc3e751f">1.3. Initialize function (constant part)</a></li>
<li><a href="#orgf269df8">1.4. Deinitialize function (templated part)</a></li>
<li><a href="#orgc349fc2">1.5. Template for text read struct</a></li>
<li><a href="#orgf5bd67d">1.6. Template for text flush struct</a></li>
<li><a href="#org5393033">1.7. Template for text free memory</a></li>
<li><a href="#orgdba67d0">1.8. Template for has/read/write the numerical attribute</a></li>
<li><a href="#org4105e1c">1.9. Template for has/read/write the dataset of numerical data</a></li>
<li><a href="#orgf385435">1.10. Template for has/read/write the dataset of strings</a></li>
<li><a href="#orgf071c4d">1.11. Template for has/read/write the string attribute</a></li>
<li><a href="#orgef26ff9">1.12. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#org50d71cb">1.1. Template for group-related structures in text back end</a></li>
<li><a href="#org66715c9">1.2. Template for general structure in text back end</a></li>
<li><a href="#org84d3c98">1.3. Initialize function (constant part)</a></li>
<li><a href="#org4aeb0b6">1.4. Deinitialize function (templated part)</a></li>
<li><a href="#org2944414">1.5. Template for text read struct</a></li>
<li><a href="#org9c81592">1.6. Template for text flush struct</a></li>
<li><a href="#orge6cd222">1.7. Template for text free memory</a></li>
<li><a href="#orgbb218ac">1.8. Template for has/read/write the numerical attribute</a></li>
<li><a href="#orga8f1f60">1.9. Template for has/read/write the dataset of numerical data</a></li>
<li><a href="#org2257a75">1.10. Template for has/read/write the dataset of strings</a></li>
<li><a href="#org77680c7">1.11. Template for has/read/write the string attribute</a></li>
<li><a href="#orgf6fd2c1">1.12. Template for has/read/write the dataset of sparse data</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org9c0503a" class="outline-2">
<h2 id="org9c0503a"><span class="section-number-2">1</span> TEXT back end</h2>
<div id="outline-container-org6f052bf" class="outline-2">
<h2 id="org6f052bf"><span class="section-number-2">1</span> TEXT back end</h2>
<div class="outline-text-2" id="text-1">
<p>
The "file" produced by the text back end is a directory with one
@ -353,8 +353,8 @@ The file is written when closed, or when the flush function is called.
</p>
</div>
<div id="outline-container-org650728f" class="outline-3">
<h3 id="org650728f"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
<div id="outline-container-org50d71cb" class="outline-3">
<h3 id="org50d71cb"><span class="section-number-3">1.1</span> Template for group-related structures in text back end</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> $group$_s {
@ -373,8 +373,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-org4c91045" class="outline-3">
<h3 id="org4c91045"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
<div id="outline-container-org66715c9" class="outline-3">
<h3 id="org66715c9"><span class="section-number-3">1.2</span> Template for general structure in text back end</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">trexio_text_s</span> {
@ -387,8 +387,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-orgc3e751f" class="outline-3">
<h3 id="orgc3e751f"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
<div id="outline-container-org84d3c98" class="outline-3">
<h3 id="org84d3c98"><span class="section-number-3">1.3</span> Initialize function (constant part)</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -519,8 +519,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-orgf269df8" class="outline-3">
<h3 id="orgf269df8"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
<div id="outline-container-org4aeb0b6" class="outline-3">
<h3 id="org4aeb0b6"><span class="section-number-3">1.4</span> Deinitialize function (templated part)</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -542,8 +542,8 @@ The file is written when closed, or when the flush function is called.
</div>
</div>
<div id="outline-container-orgc349fc2" class="outline-3">
<h3 id="orgc349fc2"><span class="section-number-3">1.5</span> Template for text read struct</h3>
<div id="outline-container-org2944414" class="outline-3">
<h3 id="org2944414"><span class="section-number-3">1.5</span> Template for text read struct</h3>
<div class="outline-text-3" id="text-1-5">
<div class="org-src-container">
<pre class="src src-c">$group$_t*
@ -753,11 +753,11 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
rc = fscanf(f, <span style="color: #8b2252;">"%1023s"</span>, buffer);
assert(!((rc != 1) || (strcmp(buffer, <span style="color: #8b2252;">"$group_dset$"</span>) != 0)));
<span style="color: #a020f0;">if</span> ((rc != 1) || (strcmp(buffer, <span style="color: #8b2252;">"$group_dset$"</span>) != 0)) {
FREE(buffer);
fclose(f);
FREE($group$-&gt;$group_dset$);
FREE($group$);
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
FREE(buffer);
fclose(f);
FREE($group$-&gt;$group_dset$);
FREE($group$);
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
}
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;size_$group_dset$ ; ++i) {
@ -835,8 +835,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-orgf5bd67d" class="outline-3">
<h3 id="orgf5bd67d"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
<div id="outline-container-org9c81592" class="outline-3">
<h3 id="org9c81592"><span class="section-number-3">1.6</span> Template for text flush struct</h3>
<div class="outline-text-3" id="text-1-6">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -901,8 +901,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org5393033" class="outline-3">
<h3 id="org5393033"><span class="section-number-3">1.7</span> Template for text free memory</h3>
<div id="outline-container-orge6cd222" class="outline-3">
<h3 id="orge6cd222"><span class="section-number-3">1.7</span> Template for text free memory</h3>
<div class="outline-text-3" id="text-1-7">
<p>
Memory is allocated when reading. The following function frees memory.
@ -947,8 +947,8 @@ Memory is allocated when reading. The following function frees memory.
</div>
</div>
<div id="outline-container-orgdba67d0" class="outline-3">
<h3 id="orgdba67d0"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
<div id="outline-container-orgbb218ac" class="outline-3">
<h3 id="orgbb218ac"><span class="section-number-3">1.8</span> Template for has/read/write the numerical attribute</h3>
<div class="outline-text-3" id="text-1-8">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1011,8 +1011,8 @@ Memory is allocated when reading. The following function frees memory.
</div>
</div>
<div id="outline-container-org4105e1c" class="outline-3">
<h3 id="org4105e1c"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
<div id="outline-container-orga8f1f60" class="outline-3">
<h3 id="orga8f1f60"><span class="section-number-3">1.9</span> Template for has/read/write the dataset of numerical data</h3>
<div class="outline-text-3" id="text-1-9">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1108,8 +1108,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgf385435" class="outline-3">
<h3 id="orgf385435"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
<div id="outline-container-org2257a75" class="outline-3">
<h3 id="org2257a75"><span class="section-number-3">1.10</span> Template for has/read/write the dataset of strings</h3>
<div class="outline-text-3" id="text-1-10">
<p>
The <code>group_dset</code> array is assumed allocated with the appropriate size.
@ -1210,8 +1210,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgf071c4d" class="outline-3">
<h3 id="orgf071c4d"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
<div id="outline-container-org77680c7" class="outline-3">
<h3 id="org77680c7"><span class="section-number-3">1.11</span> Template for has/read/write the string attribute</h3>
<div class="outline-text-3" id="text-1-11">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">trexio_exit_code</span>
@ -1285,8 +1285,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgef26ff9" class="outline-3">
<h3 id="orgef26ff9"><span class="section-number-3">1.12</span> Template for has/read/write the dataset of sparse data</h3>
<div id="outline-container-orgf6fd2c1" class="outline-3">
<h3 id="orgf6fd2c1"><span class="section-number-3">1.12</span> Template for has/read/write the dataset of sparse data</h3>
<div class="outline-text-3" id="text-1-12">
<p>
Each sparse array is stored in a separate <code>.txt</code> file due to the fact that sparse I/O has to be decoupled
@ -1563,7 +1563,7 @@ User provides indices and values of the sparse array as two separate variables.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-01-07 Fri 10:09</p>
<p class="date">Created: 2022-01-07 Fri 10:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

116
trex.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-01-07 Fri 10:09 -->
<!-- 2022-01-07 Fri 10:53 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TREX Configuration file</title>
@ -333,33 +333,33 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgf734636">1. Metadata (metadata group)</a></li>
<li><a href="#org5ee55d6">2. Electron (electron group)</a></li>
<li><a href="#org21783a9">3. Nucleus (nucleus group)</a></li>
<li><a href="#org8b65491">4. Effective core potentials (ecp group)</a>
<li><a href="#org8bb565f">1. Metadata (metadata group)</a></li>
<li><a href="#org2489f18">2. Electron (electron group)</a></li>
<li><a href="#org8a1f5d4">3. Nucleus (nucleus group)</a></li>
<li><a href="#orgc2ed4b5">4. Effective core potentials (ecp group)</a>
<ul>
<li><a href="#org9ecea84">4.1. Example</a></li>
<li><a href="#orgae67bd7">4.1. Example</a></li>
</ul>
</li>
<li><a href="#org78b7bb7">5. Basis set (basis group)</a>
<li><a href="#org86b6d8d">5. Basis set (basis group)</a>
<ul>
<li><a href="#orgbaae11c">5.1. Example</a></li>
<li><a href="#org22d1e8e">5.1. Example</a></li>
</ul>
</li>
<li><a href="#orgbcc938b">6. Atomic orbitals (ao group)</a>
<li><a href="#orgbef8b8f">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="#org40e02e7">7. Molecular orbitals (mo group)</a>
<li><a href="#orgd7a87c6">7. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#orgbc32fe6">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#orgd142f07">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
<li><a href="#orgb55fd46">7.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org49d6e1a">7.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#org35d7b7c">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
<li><a href="#org4f8aef0">9. Reduced density matrices (rdm group)</a></li>
<li><a href="#orgd7c4653">8. <span class="todo TODO">TODO</span> Slater determinants</a></li>
<li><a href="#org5c16049">9. Reduced density matrices (rdm group)</a></li>
</ul>
</div>
</div>
@ -409,8 +409,8 @@ fetched using multiple function calls to perform I/O on buffers.
</p>
<div id="outline-container-orgf734636" class="outline-2">
<h2 id="orgf734636"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-org8bb565f" class="outline-2">
<h2 id="org8bb565f"><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
@ -420,7 +420,7 @@ which have participated to the creation of the file, a list of
authors of the file, and a textual description.
</p>
<table id="org29ba59b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgd757d7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -487,15 +487,15 @@ authors of the file, and a textual description.
</div>
</div>
<div id="outline-container-org5ee55d6" class="outline-2">
<h2 id="org5ee55d6"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div id="outline-container-org2489f18" class="outline-2">
<h2 id="org2489f18"><span class="section-number-2">2</span> Electron (electron group)</h2>
<div class="outline-text-2" id="text-2">
<p>
We consider wave functions expressed in the spin-free formalism, where
the number of &uarr; and &darr; electrons is fixed.
</p>
<table id="org6500da9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org837f96f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -534,15 +534,15 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-org21783a9" class="outline-2">
<h2 id="org21783a9"><span class="section-number-2">3</span> Nucleus (nucleus group)</h2>
<div id="outline-container-org8a1f5d4" class="outline-2">
<h2 id="org8a1f5d4"><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="orga37b39d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgaac6217" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -609,8 +609,8 @@ given in Cartesian \((x,y,z)\) format.
</div>
</div>
<div id="outline-container-org8b65491" class="outline-2">
<h2 id="org8b65491"><span class="section-number-2">4</span> Effective core potentials (ecp group)</h2>
<div id="outline-container-orgc2ed4b5" class="outline-2">
<h2 id="orgc2ed4b5"><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
@ -643,7 +643,7 @@ 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="org0305fa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org2958310" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -741,8 +741,8 @@ The latter causes issues when written before <code>ang_mom</code> in the TREXIO
</p>
</div>
<div id="outline-container-org9ecea84" class="outline-3">
<h3 id="org9ecea84"><span class="section-number-3">4.1</span> Example</h3>
<div id="outline-container-orgae67bd7" class="outline-3">
<h3 id="orgae67bd7"><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
@ -805,8 +805,8 @@ power = [
</div>
</div>
<div id="outline-container-org78b7bb7" class="outline-2">
<h2 id="org78b7bb7"><span class="section-number-2">5</span> Basis set (basis group)</h2>
<div id="outline-container-org86b6d8d" class="outline-2">
<h2 id="org86b6d8d"><span class="section-number-2">5</span> Basis set (basis group)</h2>
<div class="outline-text-2" id="text-5">
<p>
We consider here basis functions centered on nuclei. Hence, we enable
@ -859,7 +859,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).
All the basis set parameters are stored in one-dimensional arrays:
</p>
<table id="orga3f96b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8c4abda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -953,8 +953,8 @@ All the basis set parameters are stored in one-dimensional arrays:
</table>
</div>
<div id="outline-container-orgbaae11c" class="outline-3">
<h3 id="orgbaae11c"><span class="section-number-3">5.1</span> Example</h3>
<div id="outline-container-org22d1e8e" class="outline-3">
<h3 id="org22d1e8e"><span class="section-number-3">5.1</span> Example</h3>
<div class="outline-text-3" id="text-5-1">
<p>
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
@ -1032,8 +1032,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-orgbcc938b" class="outline-2">
<h2 id="orgbcc938b"><span class="section-number-2">6</span> Atomic orbitals (ao group)</h2>
<div id="outline-container-orgbef8b8f" class="outline-2">
<h2 id="orgbef8b8f"><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
@ -1081,13 +1081,13 @@ shell, as in the GAMESS convention where
<p>
In such a case, one should set the normalization of the shell (in
the <a href="#org78b7bb7">Basis set</a> section) to \(\mathcal{N}_{z^2}\), which is the
the <a href="#org86b6d8d">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="org0c7d98a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org9f1eb96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1139,8 +1139,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
</table>
</div>
<div id="outline-container-org6067b96" class="outline-3">
<h3 id="ao_one_e"><a id="org6067b96"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
<div id="outline-container-org39f81ea" class="outline-3">
<h3 id="ao_one_e"><a id="org39f81ea"></a><span class="section-number-3">6.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h3>
<div class="outline-text-3" id="text-ao_one_e">
<ul class="org-ul">
<li>\[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
@ -1158,7 +1158,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="orge7629e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc16daeb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1225,8 +1225,8 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-orgeaa214a" class="outline-3">
<h3 id="ao_two_e"><a id="orgeaa214a"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
<div id="outline-container-org0b812d2" class="outline-3">
<h3 id="ao_two_e"><a id="org0b812d2"></a><span class="section-number-3">6.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h3>
<div class="outline-text-3" id="text-ao_two_e">
<p>
The two-electron integrals for a two-electron operator \(\hat{O}\) are
@ -1247,7 +1247,7 @@ notation.
\mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential</li>
</ul>
<table id="org39c6f21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org6629eac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1287,10 +1287,10 @@ notation.
</div>
</div>
<div id="outline-container-org40e02e7" class="outline-2">
<h2 id="org40e02e7"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div id="outline-container-orgd7a87c6" class="outline-2">
<h2 id="orgd7a87c6"><span class="section-number-2">7</span> Molecular orbitals (mo group)</h2>
<div class="outline-text-2" id="text-7">
<table id="org91ed797" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0598085" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1356,8 +1356,8 @@ notation.
</table>
</div>
<div id="outline-container-orgbc32fe6" class="outline-3">
<h3 id="orgbc32fe6"><span class="section-number-3">7.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h3>
<div id="outline-container-orgb55fd46" class="outline-3">
<h3 id="orgb55fd46"><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
@ -1365,7 +1365,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org3b8aa5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org97f3862" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1432,8 +1432,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-orgd142f07" class="outline-3">
<h3 id="orgd142f07"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
<div id="outline-container-org49d6e1a" class="outline-3">
<h3 id="org49d6e1a"><span class="section-number-3">7.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h3>
<div class="outline-text-3" id="text-7-2">
<p>
The operators as the same as those defined in the
@ -1441,7 +1441,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org16b8565" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgfaa7f33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1481,13 +1481,13 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org35d7b7c" class="outline-2">
<h2 id="org35d7b7c"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
<div id="outline-container-orgd7c4653" class="outline-2">
<h2 id="orgd7c4653"><span class="section-number-2">8</span> <span class="todo TODO">TODO</span> Slater determinants</h2>
</div>
<div id="outline-container-org4f8aef0" class="outline-2">
<h2 id="org4f8aef0"><span class="section-number-2">9</span> Reduced density matrices (rdm group)</h2>
<div id="outline-container-org5c16049" class="outline-2">
<h2 id="org5c16049"><span class="section-number-2">9</span> Reduced density matrices (rdm group)</h2>
<div class="outline-text-2" id="text-9">
<table id="orgbab801f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgb2760e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1563,7 +1563,7 @@ the basis of molecular orbitals.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2022-01-07 Fri 10:09</p>
<p class="date">Created: 2022-01-07 Fri 10:53</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>