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README.html
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2024-05-24 Fri 08:15 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TREXIO source code documentation</title>
@ -406,7 +406,7 @@ The TREXIO library is licensed under the open-source 3-clause BSD license.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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examples.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2024-05-24 Fri 08:15 -->
<!-- 2024-06-28 Fri 08:12 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Examples</title>
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgec605a3">1. Writing nuclear coordinates</a>
<li><a href="#org4ff277d">1. Writing nuclear coordinates</a>
<ul>
<li><a href="#org1f560dd">1.1. C</a></li>
<li><a href="#org1769d42">1.2. Python</a></li>
<li><a href="#org7021865">1.3. Fortran</a></li>
<li><a href="#org4823a68">1.1. C</a></li>
<li><a href="#org4be32c6">1.2. Python</a></li>
<li><a href="#org4649494">1.3. Fortran</a></li>
</ul>
</li>
<li><a href="#org6456bf1">2. Accessing sparse quantities (integrals)</a>
<li><a href="#org41df574">2. Accessing sparse quantities (integrals)</a>
<ul>
<li><a href="#org6b34dd3">2.1. Fortran</a>
<li><a href="#org78c2403">2.1. Fortran</a>
<ul>
<li><a href="#org531a629">2.1.1. Declare Temporary variables</a></li>
<li><a href="#orgb191b53">2.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org3894edb">2.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#org484d4aa">2.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org72c0b3d">2.1.5. Allocate memory</a></li>
<li><a href="#org1c48e39">2.1.6. Read one-electron quantities</a></li>
<li><a href="#orgebb2ef4">2.1.7. Read two-electron quantities</a>
<li><a href="#org1923cd4">2.1.1. Declare Temporary variables</a></li>
<li><a href="#org5e2f0cd">2.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#orgb379034">2.1.3. Read the nuclear repulsion energy</a></li>
<li><a href="#orge04b728">2.1.4. Read the number of molecular orbitals</a></li>
<li><a href="#org6992ee7">2.1.5. Allocate memory</a></li>
<li><a href="#org4755279">2.1.6. Read one-electron quantities</a></li>
<li><a href="#orgbc0ac8b">2.1.7. Read two-electron quantities</a>
<ul>
<li><a href="#orgd0a1d2d">2.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#org809ccfc">2.1.7.2. Reduced density matrix</a></li>
<li><a href="#org456893e">2.1.7.1. Electron repulsion integrals</a></li>
<li><a href="#orgac2dbf9">2.1.7.2. Reduced density matrix</a></li>
</ul>
</li>
<li><a href="#org47125c0">2.1.8. Compute the energy</a></li>
<li><a href="#org8855c5e">2.1.9. Terminate</a></li>
<li><a href="#orgf17415b">2.1.8. Compute the energy</a></li>
<li><a href="#org5ac5ff3">2.1.9. Terminate</a></li>
</ul>
</li>
<li><a href="#org639ecd9">2.2. Python</a>
<li><a href="#orgc25ff7f">2.2. Python</a>
<ul>
<li><a href="#org5945cd0">2.2.1. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#org46b280c">2.2.2. Read the nuclear repulsion energy</a></li>
<li><a href="#orgc42f117">2.2.3. Read the number of molecular orbitals</a></li>
<li><a href="#orgbf3b7af">2.2.4. Read one-electron quantities</a></li>
<li><a href="#org9bec989">2.2.5. Read two-electron quantities</a>
<li><a href="#org796a18e">2.2.1. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
<li><a href="#orgdcb8f29">2.2.2. Read the nuclear repulsion energy</a></li>
<li><a href="#org477b286">2.2.3. Read the number of molecular orbitals</a></li>
<li><a href="#org6b6e5dc">2.2.4. Read one-electron quantities</a></li>
<li><a href="#org085fdd0">2.2.5. Read two-electron quantities</a>
<ul>
<li><a href="#org32471a6">2.2.5.1. Electron repulsion integrals</a></li>
<li><a href="#org0d29c9f">2.2.5.2. Reduced density matrix</a></li>
<li><a href="#org26f4fcc">2.2.5.1. Electron repulsion integrals</a></li>
<li><a href="#orgd897425">2.2.5.2. Reduced density matrix</a></li>
</ul>
</li>
<li><a href="#orga498853">2.2.6. Compute the energy</a></li>
<li><a href="#org08576fa">2.2.6. Compute the energy</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org44365b1">3. Reading determinants</a>
<li><a href="#orgcd9a977">3. Reading determinants</a>
<ul>
<li><a href="#org13a7f0c">3.1. Fortran</a></li>
<li><a href="#org9775d26">3.1. Fortran</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-orgec605a3" class="outline-2">
<h2 id="orgec605a3"><span class="section-number-2">1</span> Writing nuclear coordinates</h2>
<div id="outline-container-org4ff277d" class="outline-2">
<h2 id="org4ff277d"><span class="section-number-2">1</span> Writing nuclear coordinates</h2>
<div class="outline-text-2" id="text-1">
<p>
Here is a demonstration of how to use TREXIO to write the nuclear
@ -410,8 +410,8 @@ as well as the necessary TREXIO functions to perform these actions.
</p>
</div>
<div id="outline-container-org1f560dd" class="outline-3">
<h3 id="org1f560dd"><span class="section-number-3">1.1</span> C</h3>
<div id="outline-container-org4823a68" class="outline-3">
<h3 id="org4823a68"><span class="section-number-3">1.1</span> C</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdio.h&gt;</span>
@ -461,8 +461,8 @@ as well as the necessary TREXIO functions to perform these actions.
</div>
</div>
<div id="outline-container-org1769d42" class="outline-3">
<h3 id="org1769d42"><span class="section-number-3">1.2</span> Python</h3>
<div id="outline-container-org4be32c6" class="outline-3">
<h3 id="org4be32c6"><span class="section-number-3">1.2</span> Python</h3>
<div class="outline-text-3" id="text-1-2">
<p>
This code uses the TREXIO Python binding to create a new TREXIO file named
@ -509,8 +509,8 @@ coordinates of the system.
</div>
</div>
<div id="outline-container-org7021865" class="outline-3">
<h3 id="org7021865"><span class="section-number-3">1.3</span> Fortran</h3>
<div id="outline-container-org4649494" class="outline-3">
<h3 id="org4649494"><span class="section-number-3">1.3</span> Fortran</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">trexio_water</span>
@ -567,12 +567,12 @@ coordinates of the system.
</div>
</div>
<div id="outline-container-org6456bf1" class="outline-2">
<h2 id="org6456bf1"><span class="section-number-2">2</span> Accessing sparse quantities (integrals)</h2>
<div id="outline-container-org41df574" class="outline-2">
<h2 id="org41df574"><span class="section-number-2">2</span> Accessing sparse quantities (integrals)</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org6b34dd3" class="outline-3">
<h3 id="org6b34dd3"><span class="section-number-3">2.1</span> Fortran</h3>
<div id="outline-container-org78c2403" class="outline-3">
<h3 id="org78c2403"><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;">print_energy</span>
@ -618,8 +618,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org531a629" class="outline-4">
<h4 id="org531a629"><span class="section-number-4">2.1.1</span> Declare Temporary variables</h4>
<div id="outline-container-org1923cd4" class="outline-4">
<h4 id="org1923cd4"><span class="section-number-4">2.1.1</span> Declare Temporary variables</h4>
<div class="outline-text-4" id="text-2-1-1">
<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>
@ -634,8 +634,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-orgb191b53" class="outline-4">
<h4 id="orgb191b53"><span class="section-number-4">2.1.2</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
<div id="outline-container-org5e2f0cd" class="outline-4">
<h4 id="org5e2f0cd"><span class="section-number-4">2.1.2</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-2-1-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">call</span> <span style="color: #0000ff;">getarg</span>(1, filename)
@ -651,8 +651,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_AUTO
</div>
</div>
<div id="outline-container-org3894edb" class="outline-4">
<h4 id="org3894edb"><span class="section-number-4">2.1.3</span> Read the nuclear repulsion energy</h4>
<div id="outline-container-orgb379034" class="outline-4">
<h4 id="orgb379034"><span class="section-number-4">2.1.3</span> Read the nuclear repulsion energy</h4>
<div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_read_nucleus_repulsion(f, E_nn)
@ -666,8 +666,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_AUTO
</div>
</div>
<div id="outline-container-org484d4aa" class="outline-4">
<h4 id="org484d4aa"><span class="section-number-4">2.1.4</span> Read the number of molecular orbitals</h4>
<div id="outline-container-orge04b728" class="outline-4">
<h4 id="orge04b728"><span class="section-number-4">2.1.4</span> Read the number of molecular orbitals</h4>
<div class="outline-text-4" id="text-2-1-4">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_read_mo_num(f, n)
@ -681,8 +681,8 @@ f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_AUTO
</div>
</div>
<div id="outline-container-org72c0b3d" class="outline-4">
<h4 id="org72c0b3d"><span class="section-number-4">2.1.5</span> Allocate memory</h4>
<div id="outline-container-org6992ee7" class="outline-4">
<h4 id="org6992ee7"><span class="section-number-4">2.1.5</span> Allocate memory</h4>
<div class="outline-text-4" id="text-2-1-5">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">allocate</span>( D(n,n), h0(n,n) )
@ -694,8 +694,8 @@ W(:,:,:,:) = 0.d0
</div>
</div>
<div id="outline-container-org1c48e39" class="outline-4">
<h4 id="org1c48e39"><span class="section-number-4">2.1.6</span> Read one-electron quantities</h4>
<div id="outline-container-org4755279" class="outline-4">
<h4 id="org4755279"><span class="section-number-4">2.1.6</span> Read one-electron quantities</h4>
<div class="outline-text-4" id="text-2-1-6">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_has_mo_1e_int_core_hamiltonian(f)
@ -727,8 +727,8 @@ rc = trexio_read_rdm_1e(f, D)
</div>
</div>
<div id="outline-container-orgebb2ef4" class="outline-4">
<h4 id="orgebb2ef4"><span class="section-number-4">2.1.7</span> Read two-electron quantities</h4>
<div id="outline-container-orgbc0ac8b" class="outline-4">
<h4 id="orgbc0ac8b"><span class="section-number-4">2.1.7</span> Read two-electron quantities</h4>
<div class="outline-text-4" id="text-2-1-7">
<p>
Reading is done with OpenMP. Each thread reads its own buffer, and
@ -744,8 +744,8 @@ to be protected in the critical section when modified.
</p>
</div>
<div id="outline-container-orgd0a1d2d" class="outline-5">
<h5 id="orgd0a1d2d"><span class="section-number-5">2.1.7.1</span> Electron repulsion integrals</h5>
<div id="outline-container-org456893e" class="outline-5">
<h5 id="org456893e"><span class="section-number-5">2.1.7.1</span> Electron repulsion integrals</h5>
<div class="outline-text-5" id="text-2-1-7-1">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_has_mo_2e_int_eri(f)
@ -794,8 +794,8 @@ icount = BUFSIZE
</div>
</div>
<div id="outline-container-org809ccfc" class="outline-5">
<h5 id="org809ccfc"><span class="section-number-5">2.1.7.2</span> Reduced density matrix</h5>
<div id="outline-container-orgac2dbf9" class="outline-5">
<h5 id="orgac2dbf9"><span class="section-number-5">2.1.7.2</span> Reduced density matrix</h5>
<div class="outline-text-5" id="text-2-1-7-2">
<div class="org-src-container">
<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
@ -839,8 +839,8 @@ icount = bufsize
</div>
</div>
<div id="outline-container-org47125c0" class="outline-4">
<h4 id="org47125c0"><span class="section-number-4">2.1.8</span> Compute the energy</h4>
<div id="outline-container-orgf17415b" class="outline-4">
<h4 id="orgf17415b"><span class="section-number-4">2.1.8</span> Compute the energy</h4>
<div class="outline-text-4" id="text-2-1-8">
<p>
When the orbitals are real, we can use
@ -886,8 +886,8 @@ E = E + E_nn
</div>
</div>
<div id="outline-container-org8855c5e" class="outline-4">
<h4 id="org8855c5e"><span class="section-number-4">2.1.9</span> Terminate</h4>
<div id="outline-container-org5ac5ff3" class="outline-4">
<h4 id="org5ac5ff3"><span class="section-number-4">2.1.9</span> Terminate</h4>
<div class="outline-text-4" id="text-2-1-9">
<div class="org-src-container">
<pre class="src src-f90"> <span style="color: #a020f0;">deallocate</span>( D, h0, G, W )
@ -899,8 +899,8 @@ E = E + E_nn
</div>
</div>
<div id="outline-container-org639ecd9" class="outline-3">
<h3 id="org639ecd9"><span class="section-number-3">2.2</span> Python</h3>
<div id="outline-container-orgc25ff7f" class="outline-3">
<h3 id="orgc25ff7f"><span class="section-number-3">2.2</span> Python</h3>
<div class="outline-text-3" id="text-2-2">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">import</span> sys
@ -934,8 +934,8 @@ One needs to read from the TREXIO file:
</dl>
</div>
<div id="outline-container-org5945cd0" class="outline-4">
<h4 id="org5945cd0"><span class="section-number-4">2.2.1</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
<div id="outline-container-org796a18e" class="outline-4">
<h4 id="org796a18e"><span class="section-number-4">2.2.1</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-2-2-1">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a0522d;">filename</span> = sys.argv[1]
@ -945,8 +945,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org46b280c" class="outline-4">
<h4 id="org46b280c"><span class="section-number-4">2.2.2</span> Read the nuclear repulsion energy</h4>
<div id="outline-container-orgdcb8f29" class="outline-4">
<h4 id="orgdcb8f29"><span class="section-number-4">2.2.2</span> Read the nuclear repulsion energy</h4>
<div class="outline-text-4" id="text-2-2-2">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a0522d;">E_nn</span> = trexio.read_nucleus_repulsion(f)
@ -955,8 +955,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-orgc42f117" class="outline-4">
<h4 id="orgc42f117"><span class="section-number-4">2.2.3</span> Read the number of molecular orbitals</h4>
<div id="outline-container-org477b286" class="outline-4">
<h4 id="org477b286"><span class="section-number-4">2.2.3</span> Read the number of molecular orbitals</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a0522d;">n</span> = trexio.read_mo_num(f)
@ -965,8 +965,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-orgbf3b7af" class="outline-4">
<h4 id="orgbf3b7af"><span class="section-number-4">2.2.4</span> Read one-electron quantities</h4>
<div id="outline-container-org6b6e5dc" class="outline-4">
<h4 id="org6b6e5dc"><span class="section-number-4">2.2.4</span> Read one-electron quantities</h4>
<div class="outline-text-4" id="text-2-2-4">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_mo_1e_int_core_hamiltonian(f):
@ -985,12 +985,12 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org9bec989" class="outline-4">
<h4 id="org9bec989"><span class="section-number-4">2.2.5</span> Read two-electron quantities</h4>
<div id="outline-container-org085fdd0" class="outline-4">
<h4 id="org085fdd0"><span class="section-number-4">2.2.5</span> Read two-electron quantities</h4>
<div class="outline-text-4" id="text-2-2-5">
</div>
<div id="outline-container-org32471a6" class="outline-5">
<h5 id="org32471a6"><span class="section-number-5">2.2.5.1</span> Electron repulsion integrals</h5>
<div id="outline-container-org26f4fcc" class="outline-5">
<h5 id="org26f4fcc"><span class="section-number-5">2.2.5.1</span> Electron repulsion integrals</h5>
<div class="outline-text-5" id="text-2-2-5-1">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_mo_2e_int_eri(f):
@ -1020,8 +1020,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-org0d29c9f" class="outline-5">
<h5 id="org0d29c9f"><span class="section-number-5">2.2.5.2</span> Reduced density matrix</h5>
<div id="outline-container-orgd897425" class="outline-5">
<h5 id="orgd897425"><span class="section-number-5">2.2.5.2</span> Reduced density matrix</h5>
<div class="outline-text-5" id="text-2-2-5-2">
<div class="org-src-container">
<pre class="src src-python"><span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_rdm_2e(f):
@ -1043,8 +1043,8 @@ One needs to read from the TREXIO file:
</div>
</div>
<div id="outline-container-orga498853" class="outline-4">
<h4 id="orga498853"><span class="section-number-4">2.2.6</span> Compute the energy</h4>
<div id="outline-container-org08576fa" class="outline-4">
<h4 id="org08576fa"><span class="section-number-4">2.2.6</span> Compute the energy</h4>
<div class="outline-text-4" id="text-2-2-6">
<p>
When the orbitals are real, we can use
@ -1073,12 +1073,12 @@ E &=& E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\,
</div>
</div>
<div id="outline-container-org44365b1" class="outline-2">
<h2 id="org44365b1"><span class="section-number-2">3</span> Reading determinants</h2>
<div id="outline-container-orgcd9a977" class="outline-2">
<h2 id="orgcd9a977"><span class="section-number-2">3</span> Reading determinants</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-org13a7f0c" class="outline-3">
<h3 id="org13a7f0c"><span class="section-number-3">3.1</span> Fortran</h3>
<div id="outline-container-org9775d26" class="outline-3">
<h3 id="org9775d26"><span class="section-number-3">3.1</span> Fortran</h3>
<div class="outline-text-3" id="text-3-1">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">test</span>
@ -1157,7 +1157,7 @@ end
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

4
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@ -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>
<!-- 2024-05-24 Fri 08:15 -->
<!-- 2024-06-28 Fri 08:12 -->
<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>
@ -406,7 +406,7 @@ The TREXIO library is licensed under the open-source 3-clause BSD license.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

4
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@ -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>
<!-- 2024-05-24 Fri 08:15 -->
<!-- 2024-06-28 Fri 08:12 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Motivation</title>
@ -384,7 +384,7 @@ still lacking, and the purpose of the TREXIO library is to fill this gap.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

58
lib.html
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@ -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>
<!-- 2024-05-24 Fri 08:15 -->
<!-- 2024-06-28 Fri 08:12 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>The TREXIO library</title>
@ -346,19 +346,19 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org8ff87ff">1. Format specification</a>
<li><a href="#org8ba7aaa">1. Format specification</a>
<ul>
<li><a href="#orge2649da">1.1. Organization of the data</a></li>
<li><a href="#org45d13d0">1.2. Data types</a></li>
<li><a href="#org61541f7">1.1. Organization of the data</a></li>
<li><a href="#org9105b6c">1.2. Data types</a></li>
</ul>
</li>
<li><a href="#org9fbbd26">2. The TREXIO library</a>
<li><a href="#orgd6d7b54">2. The TREXIO library</a>
<ul>
<li><a href="#orge0056e9">2.1. The front-end</a></li>
<li><a href="#org22fda7f">2.2. The back-end</a></li>
<li><a href="#org7d27225">2.3. Supported languages</a></li>
<li><a href="#orgc4b9ec0">2.4. Source code generation and documentation</a></li>
<li><a href="#org7ffbfab">2.5. Availability</a></li>
<li><a href="#org8efd2ae">2.1. The front-end</a></li>
<li><a href="#org26e1125">2.2. The back-end</a></li>
<li><a href="#org561eb25">2.3. Supported languages</a></li>
<li><a href="#org3e0fb27">2.4. Source code generation and documentation</a></li>
<li><a href="#org2f6ddaf">2.5. Availability</a></li>
</ul>
</li>
</ul>
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
</div>
<div id="outline-container-org8ff87ff" class="outline-2">
<h2 id="org8ff87ff"><span class="section-number-2">1</span> Format specification</h2>
<div id="outline-container-org8ba7aaa" class="outline-2">
<h2 id="org8ba7aaa"><span class="section-number-2">1</span> Format specification</h2>
<div class="outline-text-2" id="text-1">
</td>
<td>
@ -388,8 +388,8 @@ calculation are stored.
</p>
</div>
<div id="outline-container-orge2649da" class="outline-3">
<h3 id="orge2649da"><span class="section-number-3">1.1</span> Organization of the data</h3>
<div id="outline-container-org61541f7" class="outline-3">
<h3 id="org61541f7"><span class="section-number-3">1.1</span> Organization of the data</h3>
<div class="outline-text-3" id="text-1-1">
<p>
The data in TREXIO are organized into <b>groups</b>, each containing
@ -405,8 +405,8 @@ number of nuclei.
</div>
</div>
<div id="outline-container-org45d13d0" class="outline-3">
<h3 id="org45d13d0"><span class="section-number-3">1.2</span> Data types</h3>
<div id="outline-container-org9105b6c" class="outline-3">
<h3 id="org9105b6c"><span class="section-number-3">1.2</span> Data types</h3>
<div class="outline-text-3" id="text-1-2">
<p>
So that TREXIO can be used in any language, we use a limited number
@ -473,8 +473,8 @@ with the same name suffixed by <code>_im</code>.
</div>
</div>
<div id="outline-container-org9fbbd26" class="outline-2">
<h2 id="org9fbbd26"><span class="section-number-2">2</span> The TREXIO library</h2>
<div id="outline-container-orgd6d7b54" class="outline-2">
<h2 id="orgd6d7b54"><span class="section-number-2">2</span> The TREXIO library</h2>
<div class="outline-text-2" id="text-2">
</td>
<td>
@ -497,8 +497,8 @@ interface between the library and the physical storage.
</p>
</div>
<div id="outline-container-orge0056e9" class="outline-3">
<h3 id="orge0056e9"><span class="section-number-3">2.1</span> The front-end</h3>
<div id="outline-container-org8efd2ae" class="outline-3">
<h3 id="org8efd2ae"><span class="section-number-3">2.1</span> The front-end</h3>
<div class="outline-text-3" id="text-2-1">
<p>
By using the TREXIO library, users can store and extract data in a
@ -539,8 +539,8 @@ made are safe.
</div>
</div>
<div id="outline-container-org22fda7f" class="outline-3">
<h3 id="org22fda7f"><span class="section-number-3">2.2</span> The back-end</h3>
<div id="outline-container-org26e1125" class="outline-3">
<h3 id="org26e1125"><span class="section-number-3">2.2</span> The back-end</h3>
<div class="outline-text-3" id="text-2-2">
<p>
At present, TREXIO supports two back-ends: one relying only on the
@ -610,8 +610,8 @@ repositories.
</div>
</div>
<div id="outline-container-org7d27225" class="outline-3">
<h3 id="org7d27225"><span class="section-number-3">2.3</span> Supported languages</h3>
<div id="outline-container-org561eb25" class="outline-3">
<h3 id="org561eb25"><span class="section-number-3">2.3</span> Supported languages</h3>
<div class="outline-text-3" id="text-2-3">
<p>
One of the main benefits of using C as the interface for a library is
@ -668,8 +668,8 @@ via the Binder platform.
</div>
<div id="outline-container-orgc4b9ec0" class="outline-3">
<h3 id="orgc4b9ec0"><span class="section-number-3">2.4</span> Source code generation and documentation</h3>
<div id="outline-container-org3e0fb27" class="outline-3">
<h3 id="org3e0fb27"><span class="section-number-3">2.4</span> Source code generation and documentation</h3>
<div class="outline-text-3" id="text-2-4">
<p>
Source code generation is a valuable technique that can significantly
@ -723,8 +723,8 @@ regardless of their programming skills.
</div>
</div>
<div id="outline-container-org7ffbfab" class="outline-3">
<h3 id="org7ffbfab"><span class="section-number-3">2.5</span> Availability</h3>
<div id="outline-container-org2f6ddaf" class="outline-3">
<h3 id="org2f6ddaf"><span class="section-number-3">2.5</span> Availability</h3>
<div class="outline-text-3" id="text-2-5">
<p>
The TREXIO library is designed to be portable and easy to install
@ -754,7 +754,7 @@ are available in Ubuntu 23.04.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

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@ -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>
<!-- 2024-05-24 Fri 08:15 -->
<!-- 2024-06-28 Fri 08:12 -->
<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="#org1465b64">1. Template for HDF5 definitions</a></li>
<li><a href="#orgbc6917e">2. Template for HDF5 structures</a></li>
<li><a href="#orgb7e8de5">3. Template for HDF5 init/deinit</a></li>
<li><a href="#org4079c00">4. Template for HDF5 has a group</a></li>
<li><a href="#org9857c0d">5. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#orgc94de51">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#orgfe045fe">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#orgaab85bf">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
<li><a href="#orgadc13af">9. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org59b7fc1">10. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#org86c160f">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org9318217">12. Source code for the determinant part</a></li>
<li><a href="#org1f58a1e">13. Helper functions</a></li>
<li><a href="#orga621439">1. Template for HDF5 definitions</a></li>
<li><a href="#orgbaf4d78">2. Template for HDF5 structures</a></li>
<li><a href="#org6b3e7bd">3. Template for HDF5 init/deinit</a></li>
<li><a href="#org1c9b5b6">4. Template for HDF5 has a group</a></li>
<li><a href="#org17c7d53">5. Template for HDF5 has/read/write a numerical attribute</a></li>
<li><a href="#org98ae4ab">6. Template for HDF5 has/read/write a dataset of numerical data</a></li>
<li><a href="#org6f2eae8">7. Template for HDF5 has/read/write a dataset of sparse data</a></li>
<li><a href="#org8f717d5">8. Template for HDF5 has/read/write a dataset of buffered vectors</a></li>
<li><a href="#org86b366b">9. Template for HDF5 has/read/write a dataset of strings</a></li>
<li><a href="#org6b667a2">10. Template for HDF5 has/read/write a string attribute</a></li>
<li><a href="#org0075da8">11. Template for HDF5 delete a group (UNSAFE mode)</a></li>
<li><a href="#org67aafc7">12. Source code for the determinant part</a></li>
<li><a href="#org3dd3afc">13. Helper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-org1465b64" class="outline-2">
<h2 id="org1465b64"><span class="section-number-2">1</span> Template for HDF5 definitions</h2>
<div id="outline-container-orga621439" class="outline-2">
<h2 id="orga621439"><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-orgbc6917e" class="outline-2">
<h2 id="orgbc6917e"><span class="section-number-2">2</span> Template for HDF5 structures</h2>
<div id="outline-container-orgbaf4d78" class="outline-2">
<h2 id="orgbaf4d78"><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-orgb7e8de5" class="outline-2">
<h2 id="orgb7e8de5"><span class="section-number-2">3</span> Template for HDF5 init/deinit</h2>
<div id="outline-container-org6b3e7bd" class="outline-2">
<h2 id="org6b3e7bd"><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-org4079c00" class="outline-2">
<h2 id="org4079c00"><span class="section-number-2">4</span> Template for HDF5 has a group</h2>
<div id="outline-container-org1c9b5b6" class="outline-2">
<h2 id="org1c9b5b6"><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-org9857c0d" class="outline-2">
<h2 id="org9857c0d"><span class="section-number-2">5</span> Template for HDF5 has/read/write a numerical attribute</h2>
<div id="outline-container-org17c7d53" class="outline-2">
<h2 id="org17c7d53"><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-orgc94de51" class="outline-2">
<h2 id="orgc94de51"><span class="section-number-2">6</span> Template for HDF5 has/read/write a dataset of numerical data</h2>
<div id="outline-container-org98ae4ab" class="outline-2">
<h2 id="org98ae4ab"><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>
@ -770,8 +770,8 @@ corresponding types for all back ends can be safely casted to
</div>
</div>
<div id="outline-container-orgfe045fe" class="outline-2">
<h2 id="orgfe045fe"><span class="section-number-2">7</span> Template for HDF5 has/read/write a dataset of sparse data</h2>
<div id="outline-container-org6f2eae8" class="outline-2">
<h2 id="org6f2eae8"><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
@ -976,8 +976,8 @@ due to the fact that the sparse data will be written in chunks of user-defined s
</div>
</div>
<div id="outline-container-orgaab85bf" class="outline-2">
<h2 id="orgaab85bf"><span class="section-number-2">8</span> Template for HDF5 has/read/write a dataset of buffered vectors</h2>
<div id="outline-container-org8f717d5" class="outline-2">
<h2 id="org8f717d5"><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.
@ -1111,8 +1111,8 @@ Chunked I/O in HDF5 for <code>buffered</code> data.
</div>
</div>
<div id="outline-container-orgadc13af" class="outline-2">
<h2 id="orgadc13af"><span class="section-number-2">9</span> Template for HDF5 has/read/write a dataset of strings</h2>
<div id="outline-container-org86b366b" class="outline-2">
<h2 id="org86b366b"><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>
@ -1309,8 +1309,8 @@ Chunked I/O in HDF5 for <code>buffered</code> data.
</div>
</div>
<div id="outline-container-org59b7fc1" class="outline-2">
<h2 id="org59b7fc1"><span class="section-number-2">10</span> Template for HDF5 has/read/write a string attribute</h2>
<div id="outline-container-org6b667a2" class="outline-2">
<h2 id="org6b667a2"><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>
@ -1437,8 +1437,8 @@ Chunked I/O in HDF5 for <code>buffered</code> data.
</div>
</div>
</div>
<div id="outline-container-org86c160f" class="outline-2">
<h2 id="org86c160f"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div id="outline-container-org0075da8" class="outline-2">
<h2 id="org0075da8"><span class="section-number-2">11</span> Template for HDF5 delete a group (UNSAFE mode)</h2>
<div class="outline-text-2" id="text-11">
<p>
<b><b>Note:</b></b> in early versions of the HDF5 library (v &lt; 1.10) unlinking an object was not working as expected
@ -1478,8 +1478,8 @@ Thus, any corrupted/lost file space will remain in the first file. The use of <c
</div>
</div>
<div id="outline-container-org9318217" class="outline-2">
<h2 id="org9318217"><span class="section-number-2">12</span> Source code for the determinant part</h2>
<div id="outline-container-org67aafc7" class="outline-2">
<h2 id="org67aafc7"><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.
@ -1581,8 +1581,8 @@ Size specifies the number of data items (e.g. determinants) to process.
</div>
</div>
<div id="outline-container-org1f58a1e" class="outline-2">
<h2 id="org1f58a1e"><span class="section-number-2">13</span> Helper functions</h2>
<div id="outline-container-org3dd3afc" class="outline-2">
<h2 id="org3dd3afc"><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>
@ -1850,7 +1850,7 @@ 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: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
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<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TEXT back end</title>
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<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org855d90f">1. Template for group-related structures in text back end</a></li>
<li><a href="#org338ce7a">2. Template for general structure in text back end</a></li>
<li><a href="#org5c33015">3. Initialize function (constant part)</a></li>
<li><a href="#orge259d67">4. Deinitialize function (templated part)</a></li>
<li><a href="#org8bbcac0">5. Flush function (templated part)</a></li>
<li><a href="#orgec152ed">6. Template for text read a group</a></li>
<li><a href="#org40f098a">7. Template for text has a group</a></li>
<li><a href="#orgd7afaa0">8. Template for text flush a group</a></li>
<li><a href="#org032d124">9. Template for text free memory</a></li>
<li><a href="#org30bc458">10. Template for has/read/write a numerical attribute</a></li>
<li><a href="#org2d78fdd">11. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#orgf3b0678">12. Template for has/read/write a dataset of strings</a></li>
<li><a href="#orgf3a181e">13. Template for has/read/write a string attribute</a></li>
<li><a href="#orgf966c76">14. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#org2e9f641">15. Template for has/read/write a buffered vector</a></li>
<li><a href="#orgf8332f7">16. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#orge2fb2c9">17. Source code for the determinant part</a></li>
<li><a href="#org265b28c">1. Template for group-related structures in text back end</a></li>
<li><a href="#org96a052e">2. Template for general structure in text back end</a></li>
<li><a href="#orgc87f8e9">3. Initialize function (constant part)</a></li>
<li><a href="#orgded1ff6">4. Deinitialize function (templated part)</a></li>
<li><a href="#org66cecd3">5. Flush function (templated part)</a></li>
<li><a href="#orge528466">6. Template for text read a group</a></li>
<li><a href="#org3567aed">7. Template for text has a group</a></li>
<li><a href="#org215c77b">8. Template for text flush a group</a></li>
<li><a href="#org662187c">9. Template for text free memory</a></li>
<li><a href="#org69e458e">10. Template for has/read/write a numerical attribute</a></li>
<li><a href="#orgbeff120">11. Template for has/read/write a dataset of numerical data</a></li>
<li><a href="#orga88efca">12. Template for has/read/write a dataset of strings</a></li>
<li><a href="#org98a0342">13. Template for has/read/write a string attribute</a></li>
<li><a href="#orgcb9dca6">14. Template for has/read/write the dataset of sparse data</a></li>
<li><a href="#orgbb958d4">15. Template for has/read/write a buffered vector</a></li>
<li><a href="#orgef97f81">16. Template for text delete a group (UNSAFE mode)</a></li>
<li><a href="#org4154738">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-org855d90f" class="outline-2">
<h2 id="org855d90f"><span class="section-number-2">1</span> Template for group-related structures in text back end</h2>
<div id="outline-container-org265b28c" class="outline-2">
<h2 id="org265b28c"><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-org338ce7a" class="outline-2">
<h2 id="org338ce7a"><span class="section-number-2">2</span> Template for general structure in text back end</h2>
<div id="outline-container-org96a052e" class="outline-2">
<h2 id="org96a052e"><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-org5c33015" class="outline-2">
<h2 id="org5c33015"><span class="section-number-2">3</span> Initialize function (constant part)</h2>
<div id="outline-container-orgc87f8e9" class="outline-2">
<h2 id="orgc87f8e9"><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>
@ -601,8 +601,8 @@ In that case, we define an alternate one, which is not as safe as the original o
</div>
</div>
<div id="outline-container-orge259d67" class="outline-2">
<h2 id="orge259d67"><span class="section-number-2">4</span> Deinitialize function (templated part)</h2>
<div id="outline-container-orgded1ff6" class="outline-2">
<h2 id="orgded1ff6"><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>
@ -624,8 +624,8 @@ In that case, we define an alternate one, which is not as safe as the original o
</div>
</div>
<div id="outline-container-org8bbcac0" class="outline-2">
<h2 id="org8bbcac0"><span class="section-number-2">5</span> Flush function (templated part)</h2>
<div id="outline-container-org66cecd3" class="outline-2">
<h2 id="org66cecd3"><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>
@ -648,8 +648,8 @@ In that case, we define an alternate one, which is not as safe as the original o
</div>
</div>
<div id="outline-container-orgec152ed" class="outline-2">
<h2 id="orgec152ed"><span class="section-number-2">6</span> Template for text read a group</h2>
<div id="outline-container-orge528466" class="outline-2">
<h2 id="orge528466"><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*
@ -875,8 +875,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org40f098a" class="outline-2">
<h2 id="org40f098a"><span class="section-number-2">7</span> Template for text has a group</h2>
<div id="outline-container-org3567aed" class="outline-2">
<h2 id="org3567aed"><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>
@ -916,8 +916,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-orgd7afaa0" class="outline-2">
<h2 id="orgd7afaa0"><span class="section-number-2">8</span> Template for text flush a group</h2>
<div id="outline-container-org215c77b" class="outline-2">
<h2 id="org215c77b"><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>
@ -981,8 +981,8 @@ trexio_text_read_$group$ (<span style="color: #228b22;">trexio_text_t</span>* <s
</div>
</div>
<div id="outline-container-org032d124" class="outline-2">
<h2 id="org032d124"><span class="section-number-2">9</span> Template for text free memory</h2>
<div id="outline-container-org662187c" class="outline-2">
<h2 id="org662187c"><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.
@ -1051,8 +1051,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
</div>
</div>
<div id="outline-container-org30bc458" class="outline-2">
<h2 id="org30bc458"><span class="section-number-2">10</span> Template for has/read/write a numerical attribute</h2>
<div id="outline-container-org69e458e" class="outline-2">
<h2 id="org69e458e"><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>
@ -1115,8 +1115,8 @@ This function is called upon the non-successful exit from the <code>trexio_text_
</div>
</div>
<div id="outline-container-org2d78fdd" class="outline-2">
<h2 id="org2d78fdd"><span class="section-number-2">11</span> Template for has/read/write a dataset of numerical data</h2>
<div id="outline-container-orgbeff120" class="outline-2">
<h2 id="orgbeff120"><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.
@ -1212,8 +1212,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgf3b0678" class="outline-2">
<h2 id="orgf3b0678"><span class="section-number-2">12</span> Template for has/read/write a dataset of strings</h2>
<div id="outline-container-orga88efca" class="outline-2">
<h2 id="orga88efca"><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.
@ -1314,8 +1314,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgf3a181e" class="outline-2">
<h2 id="orgf3a181e"><span class="section-number-2">13</span> Template for has/read/write a string attribute</h2>
<div id="outline-container-org98a0342" class="outline-2">
<h2 id="org98a0342"><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>
@ -1389,8 +1389,8 @@ The <code>group_dset</code> array is assumed allocated with the appropriate size
</div>
</div>
</div>
<div id="outline-container-orgf966c76" class="outline-2">
<h2 id="orgf966c76"><span class="section-number-2">14</span> Template for has/read/write the dataset of sparse data</h2>
<div id="outline-container-orgcb9dca6" class="outline-2">
<h2 id="orgcb9dca6"><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
@ -1680,8 +1680,8 @@ User provides indices and values of the sparse array as two separate variables.
</div>
</div>
<div id="outline-container-org2e9f641" class="outline-2">
<h2 id="org2e9f641"><span class="section-number-2">15</span> Template for has/read/write a buffered vector</h2>
<div id="outline-container-orgbb958d4" class="outline-2">
<h2 id="orgbb958d4"><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
@ -1911,8 +1911,8 @@ Size specifies the number of vector elements to be written.
</div>
</div>
</div>
<div id="outline-container-orgf8332f7" class="outline-2">
<h2 id="orgf8332f7"><span class="section-number-2">16</span> Template for text delete a group (UNSAFE mode)</h2>
<div id="outline-container-orgef97f81" class="outline-2">
<h2 id="orgef97f81"><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>
@ -1940,8 +1940,8 @@ Size specifies the number of vector elements to be written.
</div>
</div>
<div id="outline-container-orge2fb2c9" class="outline-2">
<h2 id="orge2fb2c9"><span class="section-number-2">17</span> Source code for the determinant part</h2>
<div id="outline-container-org4154738" class="outline-2">
<h2 id="org4154738"><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
@ -2133,7 +2133,7 @@ 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: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
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<head>
<!-- 2024-05-24 Fri 08:15 -->
<!-- 2024-06-28 Fri 08:12 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Data stored in TREXIO</title>
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge081727">1. Metadata (metadata group)</a></li>
<li><a href="#org1e7524c">2. System</a>
<li><a href="#orgab1a474">1. Metadata (metadata group)</a></li>
<li><a href="#orgf9513f8">2. System</a>
<ul>
<li><a href="#org1592563">2.1. Nucleus (nucleus group)</a></li>
<li><a href="#org3b72489">2.2. Cell (cell group)</a></li>
<li><a href="#orgfafc3e2">2.3. Periodic boundary calculations (pbc group)</a></li>
<li><a href="#org3d173e6">2.4. Electron (electron group)</a></li>
<li><a href="#orgba889ca">2.5. Ground or excited states (state group)</a></li>
<li><a href="#org4261204">2.1. Nucleus (nucleus group)</a></li>
<li><a href="#org9e86efb">2.2. Cell (cell group)</a></li>
<li><a href="#org6bbf2f9">2.3. Periodic boundary calculations (pbc group)</a></li>
<li><a href="#org6a05989">2.4. Electron (electron group)</a></li>
<li><a href="#org5ebc7bb">2.5. Ground or excited states (state group)</a></li>
</ul>
</li>
<li><a href="#org53e5df1">3. Basis functions</a>
<li><a href="#orgf127689">3. Basis functions</a>
<ul>
<li><a href="#org0ca93bc">3.1. Basis set (basis group)</a>
<li><a href="#orgef5a2b0">3.1. Basis set (basis group)</a>
<ul>
<li><a href="#org96c8037">3.1.1. Gaussian and Slater-type orbitals</a></li>
<li><a href="#org2bb0f75">3.1.2. Numerical orbitals</a></li>
<li><a href="#org00901f6">3.1.3. Plane waves</a></li>
<li><a href="#org7d2a824">3.1.4. Oscillating orbitals</a></li>
<li><a href="#org7d85cf9">3.1.5. Data definitions</a></li>
<li><a href="#org7cb4fb6">3.1.6. Example</a></li>
<li><a href="#org13514b7">3.1.1. Gaussian and Slater-type orbitals</a></li>
<li><a href="#orgafb8b49">3.1.2. Numerical orbitals</a></li>
<li><a href="#orgf68af51">3.1.3. Plane waves</a></li>
<li><a href="#org4982f58">3.1.4. Oscillating orbitals</a></li>
<li><a href="#org407980d">3.1.5. Data definitions</a></li>
<li><a href="#org4c0b901">3.1.6. Example</a></li>
</ul>
</li>
<li><a href="#org90bd8de">3.2. Effective core potentials (ecp group)</a>
<li><a href="#org8357b3c">3.2. Effective core potentials (ecp group)</a>
<ul>
<li><a href="#orga558c13">3.2.1. Example</a></li>
<li><a href="#org0b9bcae">3.2.1. Example</a></li>
</ul>
</li>
<li><a href="#orgb237f94">3.3. Numerical integration grid (grid group)</a></li>
<li><a href="#org94128ac">3.3. Numerical integration grid (grid group)</a></li>
</ul>
</li>
<li><a href="#org6619cde">4. Orbitals</a>
<li><a href="#orga5647fc">4. Orbitals</a>
<ul>
<li><a href="#org92d3fd8">4.1. Atomic orbitals (ao group)</a>
<li><a href="#org03841e3">4.1. Atomic orbitals (ao group)</a>
<ul>
<li><a href="#ao_one_e">4.1.1. One-electron integrals (<code>ao_1e_int</code> group)</a></li>
<li><a href="#ao_two_e">4.1.2. Two-electron integrals (<code>ao_2e_int</code> group)</a></li>
</ul>
</li>
<li><a href="#org220002e">4.2. Molecular orbitals (mo group)</a>
<li><a href="#org5120a0d">4.2. Molecular orbitals (mo group)</a>
<ul>
<li><a href="#org82fa310">4.2.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#org13af7a4">4.2.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
<li><a href="#org09f5486">4.2.1. One-electron integrals (<code>mo_1e_int</code> group)</a></li>
<li><a href="#orgd6cf9e7">4.2.2. Two-electron integrals (<code>mo_2e_int</code> group)</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgd8ee20f">5. Multi-determinant information</a>
<li><a href="#org63bf171">5. Multi-determinant information</a>
<ul>
<li><a href="#orgb0e03e4">5.1. Slater determinants (determinant group)</a></li>
<li><a href="#org947a0f2">5.2. Configuration state functions (csf group)</a></li>
<li><a href="#org78362d9">5.3. Amplitudes (amplitude group)</a></li>
<li><a href="#org70238cb">5.4. Reduced density matrices (rdm group)</a></li>
<li><a href="#orgfff9e85">5.1. Slater determinants (determinant group)</a></li>
<li><a href="#org40ac910">5.2. Configuration state functions (csf group)</a></li>
<li><a href="#org6b24ce0">5.3. Amplitudes (amplitude group)</a></li>
<li><a href="#org91a7262">5.4. Reduced density matrices (rdm group)</a></li>
</ul>
</li>
<li><a href="#orga08fdf1">6. Correlation factors</a>
<li><a href="#org05dc8e5">6. Correlation factors</a>
<ul>
<li><a href="#org883db39">6.1. Jastrow factor (jastrow group)</a>
<li><a href="#orgaa6089b">6.1. Jastrow factor (jastrow group)</a>
<ul>
<li><a href="#org09bd2c6">6.1.1. CHAMP</a></li>
<li><a href="#org61368cf">6.1.2. Mu</a></li>
<li><a href="#org7230683">6.1.3. Table of values</a></li>
<li><a href="#org4d858c9">6.1.1. CHAMP</a></li>
<li><a href="#org1e66881">6.1.2. Mu</a></li>
<li><a href="#org0605eff">6.1.3. Table of values</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orga3ca6d9">7. Quantum Monte Carlo data (qmc group)</a></li>
<li><a href="#org4bba6a8">7. Quantum Monte Carlo data (qmc group)</a></li>
</ul>
</div>
</div>
@ -433,8 +433,8 @@ contiguous in memory. In the row-major representation, <code>A[i,j]</code> and
<code>A[i,j+1]</code> are contiguous.
</p>
<div id="outline-container-orge081727" class="outline-2">
<h2 id="orge081727"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div id="outline-container-orgab1a474" class="outline-2">
<h2 id="orgab1a474"><span class="section-number-2">1</span> Metadata (metadata group)</h2>
<div class="outline-text-2" id="text-1">
<p>
As we expect TREXIO files to be archived in open-data repositories,
@ -444,7 +444,7 @@ have participated to the creation of the file, a list of authors of
the file, and a textual description.
</p>
<table id="org64b1db8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga3cb84c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -537,19 +537,19 @@ value can be manually overwritten (in unsafe mode) from <code>1</code> to <code>
</div>
</div>
<div id="outline-container-org1e7524c" class="outline-2">
<h2 id="org1e7524c"><span class="section-number-2">2</span> System</h2>
<div id="outline-container-orgf9513f8" class="outline-2">
<h2 id="orgf9513f8"><span class="section-number-2">2</span> System</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org1592563" class="outline-3">
<h3 id="org1592563"><span class="section-number-3">2.1</span> Nucleus (nucleus group)</h3>
<div id="outline-container-org4261204" class="outline-3">
<h3 id="org4261204"><span class="section-number-3">2.1</span> Nucleus (nucleus group)</h3>
<div class="outline-text-3" id="text-2-1">
<p>
The nuclei are considered as fixed point charges. Coordinates are
given in Cartesian \((x,y,z)\) format.
</p>
<table id="org8373e94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgb5949da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -634,15 +634,15 @@ given in Cartesian \((x,y,z)\) format.
</div>
</div>
<div id="outline-container-org3b72489" class="outline-3">
<h3 id="org3b72489"><span class="section-number-3">2.2</span> Cell (cell group)</h3>
<div id="outline-container-org9e86efb" class="outline-3">
<h3 id="org9e86efb"><span class="section-number-3">2.2</span> Cell (cell group)</h3>
<div class="outline-text-3" id="text-2-2">
<p>
3 Lattice vectors to define a box containing the system, for example
used in periodic calculations.
</p>
<table id="orge683938" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8ccc696" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -726,10 +726,10 @@ used in periodic calculations.
</div>
</div>
<div id="outline-container-orgfafc3e2" class="outline-3">
<h3 id="orgfafc3e2"><span class="section-number-3">2.3</span> Periodic boundary calculations (pbc group)</h3>
<div id="outline-container-org6bbf2f9" class="outline-3">
<h3 id="org6bbf2f9"><span class="section-number-3">2.3</span> Periodic boundary calculations (pbc group)</h3>
<div class="outline-text-3" id="text-2-3">
<table id="org6ee3667" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org69f21fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -789,8 +789,8 @@ used in periodic calculations.
</div>
</div>
<div id="outline-container-org3d173e6" class="outline-3">
<h3 id="org3d173e6"><span class="section-number-3">2.4</span> Electron (electron group)</h3>
<div id="outline-container-org6a05989" class="outline-3">
<h3 id="org6a05989"><span class="section-number-3">2.4</span> Electron (electron group)</h3>
<div class="outline-text-3" id="text-2-4">
<p>
The chemical system consists of nuclei and electrons, where the
@ -809,7 +809,7 @@ the number of &uarr; and &darr; electrons is fixed.
</p>
<table id="org23db6b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org867ddba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -861,8 +861,8 @@ the number of &uarr; and &darr; electrons is fixed.
</div>
</div>
<div id="outline-container-orgba889ca" class="outline-3">
<h3 id="orgba889ca"><span class="section-number-3">2.5</span> Ground or excited states (state group)</h3>
<div id="outline-container-org5ebc7bb" class="outline-3">
<h3 id="org5ebc7bb"><span class="section-number-3">2.5</span> Ground or excited states (state group)</h3>
<div class="outline-text-3" id="text-2-5">
<p>
This group contains information about excited states. Since only a
@ -879,7 +879,7 @@ integrals, etc.
The <code>id</code> and <code>current_label</code> attributes need to be specified for each file.
</p>
<table id="orge5b6e7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org09fbbdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -956,16 +956,16 @@ The <code>id</code> and <code>current_label</code> attributes need to be specifi
</div>
</div>
<div id="outline-container-org53e5df1" class="outline-2">
<h2 id="org53e5df1"><span class="section-number-2">3</span> Basis functions</h2>
<div id="outline-container-orgf127689" class="outline-2">
<h2 id="orgf127689"><span class="section-number-2">3</span> Basis functions</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-org0ca93bc" class="outline-3">
<h3 id="org0ca93bc"><span class="section-number-3">3.1</span> Basis set (basis group)</h3>
<div id="outline-container-orgef5a2b0" class="outline-3">
<h3 id="orgef5a2b0"><span class="section-number-3">3.1</span> Basis set (basis group)</h3>
<div class="outline-text-3" id="text-3-1">
</div>
<div id="outline-container-org96c8037" class="outline-4">
<h4 id="org96c8037"><span class="section-number-4">3.1.1</span> Gaussian and Slater-type orbitals</h4>
<div id="outline-container-org13514b7" class="outline-4">
<h4 id="org13514b7"><span class="section-number-4">3.1.1</span> Gaussian and Slater-type orbitals</h4>
<div class="outline-text-4" id="text-3-1-1">
<p>
We consider here basis functions centered on nuclei. Hence, it is
@ -1019,8 +1019,8 @@ All the basis set parameters are stored in one-dimensional arrays.
</div>
</div>
<div id="outline-container-org2bb0f75" class="outline-4">
<h4 id="org2bb0f75"><span class="section-number-4">3.1.2</span> Numerical orbitals</h4>
<div id="outline-container-orgafb8b49" class="outline-4">
<h4 id="orgafb8b49"><span class="section-number-4">3.1.2</span> Numerical orbitals</h4>
<div class="outline-text-4" id="text-3-1-2">
<p>
Trexio supports numerical atom centered orbitals. The implementation is
@ -1084,8 +1084,8 @@ reimplement them with consideration for its specific needs.
</div>
</div>
<div id="outline-container-org00901f6" class="outline-4">
<h4 id="org00901f6"><span class="section-number-4">3.1.3</span> Plane waves</h4>
<div id="outline-container-orgf68af51" class="outline-4">
<h4 id="orgf68af51"><span class="section-number-4">3.1.3</span> Plane waves</h4>
<div class="outline-text-4" id="text-3-1-3">
<p>
A plane wave is defined as
@ -1106,8 +1106,8 @@ plane waves.
</div>
</div>
<div id="outline-container-org7d2a824" class="outline-4">
<h4 id="org7d2a824"><span class="section-number-4">3.1.4</span> Oscillating orbitals</h4>
<div id="outline-container-org4982f58" class="outline-4">
<h4 id="org4982f58"><span class="section-number-4">3.1.4</span> Oscillating orbitals</h4>
<div class="outline-text-4" id="text-3-1-4">
<p>
Basis functions can be made oscillating as
@ -1129,10 +1129,10 @@ Oscillation kind can be:
</div>
</div>
<div id="outline-container-org7d85cf9" class="outline-4">
<h4 id="org7d85cf9"><span class="section-number-4">3.1.5</span> Data definitions</h4>
<div id="outline-container-org407980d" class="outline-4">
<h4 id="org407980d"><span class="section-number-4">3.1.5</span> Data definitions</h4>
<div class="outline-text-4" id="text-3-1-5">
<table id="org08a198c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0672623" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1384,8 +1384,8 @@ Oscillation kind can be:
</div>
</div>
<div id="outline-container-org7cb4fb6" class="outline-4">
<h4 id="org7cb4fb6"><span class="section-number-4">3.1.6</span> Example</h4>
<div id="outline-container-org4c0b901" class="outline-4">
<h4 id="org4c0b901"><span class="section-number-4">3.1.6</span> Example</h4>
<div class="outline-text-4" id="text-3-1-6">
<p>
For example, consider H<sub>2</sub> with the following basis set (in GAMESS
@ -1463,8 +1463,8 @@ prim_factor =
</div>
</div>
<div id="outline-container-org90bd8de" class="outline-3">
<h3 id="org90bd8de"><span class="section-number-3">3.2</span> Effective core potentials (ecp group)</h3>
<div id="outline-container-org8357b3c" class="outline-3">
<h3 id="org8357b3c"><span class="section-number-3">3.2</span> Effective core potentials (ecp group)</h3>
<div class="outline-text-3" id="text-3-2">
<p>
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
@ -1498,7 +1498,7 @@ where \(Z_\text{eff}\) is the effective nuclear charge of the center.
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="org1b01329" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge821c10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1613,8 +1613,8 @@ If you encounter the aforementioned issue, please report it to our
</p>
</div>
<div id="outline-container-orga558c13" class="outline-4">
<h4 id="orga558c13"><span class="section-number-4">3.2.1</span> Example</h4>
<div id="outline-container-org0b9bcae" class="outline-4">
<h4 id="org0b9bcae"><span class="section-number-4">3.2.1</span> Example</h4>
<div class="outline-text-4" id="text-3-2-1">
<p>
For example, consider H<sub>2</sub> molecule with the following
@ -1677,8 +1677,8 @@ power = [
</div>
</div>
<div id="outline-container-orgb237f94" class="outline-3">
<h3 id="orgb237f94"><span class="section-number-3">3.3</span> Numerical integration grid (grid group)</h3>
<div id="outline-container-org94128ac" class="outline-3">
<h3 id="org94128ac"><span class="section-number-3">3.3</span> Numerical integration grid (grid group)</h3>
<div class="outline-text-3" id="text-3-3">
<p>
In some applications, such as DFT calculations, integrals have to
@ -1693,7 +1693,7 @@ The structure of this group is adapted for the <a href="https://github.com/dftli
Feel free to submit a PR if you find missing options/functionalities.
</p>
<table id="org08aba56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc9e2624" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1826,12 +1826,12 @@ Feel free to submit a PR if you find missing options/functionalities.
</div>
</div>
<div id="outline-container-org6619cde" class="outline-2">
<h2 id="org6619cde"><span class="section-number-2">4</span> Orbitals</h2>
<div id="outline-container-orga5647fc" class="outline-2">
<h2 id="orga5647fc"><span class="section-number-2">4</span> Orbitals</h2>
<div class="outline-text-2" id="text-4">
</div>
<div id="outline-container-org92d3fd8" class="outline-3">
<h3 id="org92d3fd8"><span class="section-number-3">4.1</span> Atomic orbitals (ao group)</h3>
<div id="outline-container-org03841e3" class="outline-3">
<h3 id="org03841e3"><span class="section-number-3">4.1</span> Atomic orbitals (ao group)</h3>
<div class="outline-text-3" id="text-4-1">
<p>
AOs are defined as
@ -1912,7 +1912,7 @@ AO, so the correction factor \(\mathcal{N}_i'\) for \(d_{xy}\) in the
</p>
<table id="orgbcec675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgaa310d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1971,7 +1971,7 @@ AO, so the correction factor \(\mathcal{N}_i'\) for \(d_{xy}\) in the
</table>
</div>
<div id="outline-container-orgd372bb8" class="outline-4">
<div id="outline-container-org399f1f9" class="outline-4">
<h4 id="ao_one_e"><span class="section-number-4">4.1.1</span> One-electron integrals (<code>ao_1e_int</code> group)</h4>
<div class="outline-text-4" id="text-ao_one_e">
<ul class="org-ul">
@ -1989,7 +1989,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are
over atomic orbitals.
</p>
<table id="org2bc7996" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgafc8b44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2097,7 +2097,7 @@ over atomic orbitals.
</div>
</div>
<div id="outline-container-org0cf3d39" class="outline-4">
<div id="outline-container-orgc3c589a" class="outline-4">
<h4 id="ao_two_e"><span class="section-number-4">4.1.2</span> Two-electron integrals (<code>ao_2e_int</code> group)</h4>
<div class="outline-text-4" id="text-ao_two_e">
<p>
@ -2123,7 +2123,7 @@ The Cholesky decomposition of the integrals can also be stored:
\]
</p>
<table id="org9e7d5aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org602b38f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2200,10 +2200,10 @@ The Cholesky decomposition of the integrals can also be stored:
</div>
</div>
<div id="outline-container-org220002e" class="outline-3">
<h3 id="org220002e"><span class="section-number-3">4.2</span> Molecular orbitals (mo group)</h3>
<div id="outline-container-org5120a0d" class="outline-3">
<h3 id="org5120a0d"><span class="section-number-3">4.2</span> Molecular orbitals (mo group)</h3>
<div class="outline-text-3" id="text-4-2">
<table id="orgaaa36f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org29a1290" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2319,8 +2319,8 @@ is the number of spin-orbitals, twice the number of spatial orbitals.
</div>
<div id="outline-container-org82fa310" class="outline-4">
<h4 id="org82fa310"><span class="section-number-4">4.2.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h4>
<div id="outline-container-org09f5486" class="outline-4">
<h4 id="org09f5486"><span class="section-number-4">4.2.1</span> One-electron integrals (<code>mo_1e_int</code> group)</h4>
<div class="outline-text-4" id="text-4-2-1">
<p>
The operators as the same as those defined in the
@ -2328,7 +2328,7 @@ The operators as the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org2be47b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3847da1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2436,8 +2436,8 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-org13af7a4" class="outline-4">
<h4 id="org13af7a4"><span class="section-number-4">4.2.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h4>
<div id="outline-container-orgd6cf9e7" class="outline-4">
<h4 id="orgd6cf9e7"><span class="section-number-4">4.2.2</span> Two-electron integrals (<code>mo_2e_int</code> group)</h4>
<div class="outline-text-4" id="text-4-2-2">
<p>
The operators are the same as those defined in the
@ -2445,7 +2445,7 @@ The operators are the same as those defined in the
the basis of molecular orbitals.
</p>
<table id="org5e7390e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org543a25a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2523,12 +2523,12 @@ the basis of molecular orbitals.
</div>
</div>
<div id="outline-container-orgd8ee20f" class="outline-2">
<h2 id="orgd8ee20f"><span class="section-number-2">5</span> Multi-determinant information</h2>
<div id="outline-container-org63bf171" class="outline-2">
<h2 id="org63bf171"><span class="section-number-2">5</span> Multi-determinant information</h2>
<div class="outline-text-2" id="text-5">
</div>
<div id="outline-container-orgb0e03e4" class="outline-3">
<h3 id="orgb0e03e4"><span class="section-number-3">5.1</span> Slater determinants (determinant group)</h3>
<div id="outline-container-orgfff9e85" class="outline-3">
<h3 id="orgfff9e85"><span class="section-number-3">5.1</span> Slater determinants (determinant group)</h3>
<div class="outline-text-3" id="text-5-1">
<p>
The configuration interaction (CI) wave function \(\Psi\)
@ -2570,7 +2570,7 @@ 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="org6291a8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org5a597f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2622,8 +2622,8 @@ An illustration on how to read determinants is presented in the <a href="./examp
</div>
</div>
<div id="outline-container-org947a0f2" class="outline-3">
<h3 id="org947a0f2"><span class="section-number-3">5.2</span> Configuration state functions (csf group)</h3>
<div id="outline-container-org40ac910" class="outline-3">
<h3 id="org40ac910"><span class="section-number-3">5.2</span> Configuration state functions (csf group)</h3>
<div class="outline-text-3" id="text-5-2">
<p>
The configuration interaction (CI) wave function \(\Psi\) can be
@ -2645,7 +2645,7 @@ matrix \(\langle D_I | \psi_J \rangle\) needed to project the CSFs in
the basis of Slater determinants.
</p>
<table id="org53a4f70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org7bfd420" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2697,8 +2697,8 @@ the basis of Slater determinants.
</div>
</div>
<div id="outline-container-org78362d9" class="outline-3">
<h3 id="org78362d9"><span class="section-number-3">5.3</span> Amplitudes (amplitude group)</h3>
<div id="outline-container-org6b24ce0" class="outline-3">
<h3 id="org6b24ce0"><span class="section-number-3">5.3</span> Amplitudes (amplitude group)</h3>
<div class="outline-text-3" id="text-5-3">
<p>
The wave function may be expressed in terms of action of the cluster
@ -2769,7 +2769,7 @@ The order of the indices is chosen such that
<li>\(\dots\)</li>
</ul>
<table id="orgcbf0a37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgb92d0e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2861,8 +2861,8 @@ The order of the indices is chosen such that
</div>
</div>
<div id="outline-container-org70238cb" class="outline-3">
<h3 id="org70238cb"><span class="section-number-3">5.4</span> Reduced density matrices (rdm group)</h3>
<div id="outline-container-org91a7262" class="outline-3">
<h3 id="org91a7262"><span class="section-number-3">5.4</span> Reduced density matrices (rdm group)</h3>
<div class="outline-text-3" id="text-5-4">
<p>
The reduced density matrices are defined in the basis of molecular
@ -2934,7 +2934,7 @@ 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="org11cf17f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org815c311" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3099,12 +3099,12 @@ expressed in a basis of a one-electron function
</div>
</div>
<div id="outline-container-orga08fdf1" class="outline-2">
<h2 id="orga08fdf1"><span class="section-number-2">6</span> Correlation factors</h2>
<div id="outline-container-org05dc8e5" class="outline-2">
<h2 id="org05dc8e5"><span class="section-number-2">6</span> Correlation factors</h2>
<div class="outline-text-2" id="text-6">
</div>
<div id="outline-container-org883db39" class="outline-3">
<h3 id="org883db39"><span class="section-number-3">6.1</span> Jastrow factor (jastrow group)</h3>
<div id="outline-container-orgaa6089b" class="outline-3">
<h3 id="orgaa6089b"><span class="section-number-3">6.1</span> Jastrow factor (jastrow group)</h3>
<div class="outline-text-3" id="text-6-1">
<p>
The Jastrow factor is an $N$-electron function which multiplies the CI
@ -3129,8 +3129,8 @@ following:
</ul>
</div>
<div id="outline-container-org09bd2c6" class="outline-4">
<h4 id="org09bd2c6"><span class="section-number-4">6.1.1</span> CHAMP</h4>
<div id="outline-container-org4d858c9" class="outline-4">
<h4 id="org4d858c9"><span class="section-number-4">6.1.1</span> CHAMP</h4>
<div class="outline-text-4" id="text-6-1-1">
<p>
The first form of Jastrow factor is the one used in
@ -3231,8 +3231,8 @@ The terms \(J_{\text{ee},ij}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to
</div>
<div id="outline-container-org61368cf" class="outline-4">
<h4 id="org61368cf"><span class="section-number-4">6.1.2</span> Mu</h4>
<div id="outline-container-org1e66881" class="outline-4">
<h4 id="org1e66881"><span class="section-number-4">6.1.2</span> Mu</h4>
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<p>
<a href="https://aip.scitation.org/doi/10.1063/5.0044683">Mu-Jastrow</a> is based on a one-parameter correlation factor that has
@ -3329,10 +3329,10 @@ The parameter \(\mu\) is stored in the <code>ee</code> array, the parameters
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<h4 id="org7230683"><span class="section-number-4">6.1.3</span> Table of values</h4>
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<h4 id="org0605eff"><span class="section-number-4">6.1.3</span> Table of values</h4>
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@ -3450,8 +3450,8 @@ The parameter \(\mu\) is stored in the <code>ee</code> array, the parameters
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<h2 id="orga3ca6d9"><span class="section-number-2">7</span> Quantum Monte Carlo data (qmc group)</h2>
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<h2 id="org4bba6a8"><span class="section-number-2">7</span> Quantum Monte Carlo data (qmc group)</h2>
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<p>
In quantum Monte Carlo calculations, the wave function is evaluated
@ -3465,7 +3465,7 @@ By convention, the electron coordinates contain first all the electrons
of $&uarr;$-spin and then all the $&darr;$-spin.
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@ -3527,7 +3527,7 @@ of $&uarr;$-spin and then all the $&darr;$-spin.
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<div id="postamble" class="status">
<p class="author">Author: TREX-CoE</p>
<p class="date">Created: 2024-05-24 Fri 08:15</p>
<p class="date">Created: 2024-06-28 Fri 08:12</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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