PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-22 10:47:38 +02:00
Code Releases Activity

Improved intro

Browse Source
This commit is contained in:
Anthony Scemama 2019-03-07 17:24:41 +01:00
parent 768cf38afc
commit d6b025e47e
2 changed files with 40 additions and 22 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

37
index.html
View File

@ -8,13 +8,11 @@
<title>Quantum Package</title>
<meta property="og:title" content="Quantum Package" />
<meta name="twitter:title" content="Quantum Package" />
<meta name="description" content="Quantum Package is an open-source programming environment for quantum chemistry, which was built for developpers in order to help the design of new computational methods, especially in the field of wave function theory.
From the user point of view, Quantum Package proposes a stand-alone path to use optimized selected configuration interaction methods based on the CIPSI algorithm that can efficiently approcah full CI quality for relatively large systems.
Download the source code Read the documentation Try it now in your web browser ">
<meta property="og:description" content="Quantum Package is an open-source programming environment for quantum chemistry, which was built for developpers in order to help the design of new computational methods, especially in the field of wave function theory.
From the user point of view, Quantum Package proposes a stand-alone path to use optimized selected configuration interaction methods based on the CIPSI algorithm that can efficiently approcah full CI quality for relatively large systems.
Download the source code Read the documentation Try it now in your web browser ">
<meta name="twitter:description" content="Quantum Package is an open-source programming environment for quantum chemistry, which was built for developpers in order to help the design of new computational methods, especially in the field of …">
<meta name="description" content="Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2).
The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedoms. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction.">
<meta property="og:description" content="Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2).
The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedoms. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction.">
<meta name="twitter:description" content="Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected …">
<meta name="author" content=""/>
<link href='https://quantumpackage.github.io/qp2/favicon' rel='icon' type='image/x-icon'/>
<meta property="og:image" content="https://quantumpackage.github.io/qp2/img/QP2_circle.png" />
@ -167,20 +165,31 @@ From the user point of view, Quantum Package proposes a stand-alone path to use
<div class="well">
<p><em>Quantum Package</em> is an open-source programming environment for quantum
chemistry, which was built for developpers in order to help the design of new
computational methods, especially in the field of wave function theory.</p>
chemistry specially designed for wave function methods. Its main goal is the
development of determinant-driven selected configuration interaction (sCI)
methods and multi-reference second-order perturbation theory (PT2).</p>
<p>From the user point of view, <em>Quantum Package</em> proposes a stand-alone path to
use optimized selected configuration interaction methods based on the CIPSI
algorithm that can efficiently approcah full CI quality for relatively large
systems.</p>
<p>The determinant-driven framework allows the programmer to include any arbitrary
set of determinants in the reference space, hence providing greater
methodological freedoms. The sCI method implemented in <em>Quantum Package</em> is
based on the CIPSI (Configuration Interaction using a Perturbative Selection
made Iteratively) algorithm which complements the variational sCI energy with a
PT2 correction. Additional external plugins have been recently added to
perform calculations with multireference coupled cluster theory and
range-separated density-functional theory.</p>
<ul>
<li><a href="http://github.com/QuantumPackage/qp2">Download the source code</a></li>
<li><a href="http://github.com/QuantumPackage/qp2/releases/latest">Download the source code</a></li>
<li><a href="https://quantum-package.readthedocs.io">Read the documentation</a></li>
<li><a href="https://quantumpackage.github.io/qp2/page/try">Try it now in your web browser</a></li>
</ul>
<hr />
<p><strong>Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs</strong><br />
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama<br />
<a href="https://arxiv.org/abs/1902.08154">https://arxiv.org/abs/1902.08154</a></p>
</div>

25
src/content/_index.md
View File

@ -1,16 +1,25 @@
*Quantum Package* is an open-source programming environment for quantum
chemistry, which was built for developpers in order to help the design of new
computational methods, especially in the field of wave function theory.
chemistry specially designed for wave function methods. Its main goal is the
development of determinant-driven selected configuration interaction (sCI)
methods and multi-reference second-order perturbation theory (PT2).
From the user point of view, *Quantum Package* proposes a stand-alone path to
use optimized selected configuration interaction methods based on the CIPSI
algorithm that can efficiently approcah full CI quality for relatively large
systems.
The determinant-driven framework allows the programmer to include any arbitrary
set of determinants in the reference space, hence providing greater
methodological freedoms. The sCI method implemented in *Quantum Package* is
based on the CIPSI (Configuration Interaction using a Perturbative Selection
made Iteratively) algorithm which complements the variational sCI energy with a
PT2 correction. Additional external plugins have been recently added to
perform calculations with multireference coupled cluster theory and
range-separated density-functional theory.
* [Download the source code](http://github.com/QuantumPackage/qp2)
* [Download the source code](http://github.com/QuantumPackage/qp2/releases/latest)
* [Read the documentation](https://quantum-package.readthedocs.io)
* [Try it now in your web browser](/page/try)
-----------------
**Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs**\
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama\
https://arxiv.org/abs/1902.08154