Modifs codes Anthony
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---
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Web page : https://sourceforge.net/projects/eplf/
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The Electron Pair Localization Function is a function defined in the three-dimensional space. It measures the degree of pairing of electrons in a molecule, with an increasing value as the electron pairing increases. Therefore chemical bonds, core domains and lone pairs can be visualized.
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The Electron Pair Localization Function is a function defined in the
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three-dimensional space. It measures the degree of pairing of electrons in a
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molecule, with an increasing value as the electron pairing increases. Therefore
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chemical bonds, core domains and lone pairs can be visualized.
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## Download
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The following packages are needed:
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- [IRPF90](https://www.lcpq.ups-tlse.fr/codes/irpf90/)
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- [EZFIO](https://www.lcpq.ups-tlse.fr/codes/ezfio/)
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- [IRPF90](http://irpf90.ups-tlse.fr)
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- [EZFIO](http://gitlab.com/scemama/EZFIO)
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The latest version can be downloaded [here](http://sourceforge.net/projects/eplf/files/latest).
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## People involved
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- Michel Caffarel
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- Yann Garniron
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- Anthony Scemama
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The source code can be downloaded [here](https://gitlab.com/scemama/eplf)
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## Related Papers
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[Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data](http://dx.doi.org/10.1063/1.1765098)
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A. Scemama, P. Chaquin, M. Caffarel, J. Chem. Phys., vol 121, pp. 1725-1735 (2004).
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[Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods : a new tool for chemical interpretation](http://pubs.acs.org/doi/abs/10.1021/ct1005938)
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A. Scemama, M. Caffarel, R. Chaudret, J.-P. Piquemal, J. Chem. Theory Comput. vol. 7 (3), pp. 618–624 (2011).
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draft: false
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---
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Web page : https://git.irsamc.ups-tlse.fr/LCPQ/EZFIO
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EZFIO is the Easy Fortran I/O library generator. It generates automatically an I/O library from a simple configuration file. The produced library contains Fortran subroutines to read/write the data from/to disk, and to check if the data exists. A Python and an Ocaml API are also provided.
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With EZFIO, the data is organized in a file system inside a main directory. This main directory contains subdirectories, which contain files. Each file corresponds to a data. For atomic data the file is a plain text file, and for array data the file is a gzipped text file.
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@ -19,7 +17,7 @@ The following packages are needed:
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- IRPF90
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- Python
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The latest version can be downloaded [here](https://git.irsamc.ups-tlse.fr/LCPQ/EZFIO/releases).
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The source code can be downloaded [here](https://gitlab.com/scemama/EZFIO.git).
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## Tutorial
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Web page : https://github.com/scemama/f77_zmq
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F77_ZMQ allows to use ZeroMQ high-performance communication library in Fortran.
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F77_ZMQ is the Fortran binding for the ZeroMQ high-performance communication
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library.
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[ØMQ](https://zeromq.org/) (also known as ZeroMQ, 0MQ, or zmq) looks like an embeddable networking library but acts like a concurrency framework. It gives you sockets that carry atomic messages across various transports like in-process, inter-process, TCP, and multicast. You can connect sockets N-to-N with patterns like fan-out, pub-sub, task distribution, and request-reply. It's fast enough to be the fabric for clustered products. Its asynchronous I/O model gives you scalable multicore applications, built as asynchronous message-processing tasks. It has a score of language APIs and runs on most operating systems. ØMQ is from iMatix and is LGPLv3 open source.
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@ -18,7 +18,7 @@ Codes written with IRPF90 execute often faster than Fortran programs, are faster
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- Anthony Scemama
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## Download
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- https://git.irsamc.ups-tlse.fr/LCPQ/irpf90/releases
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- https://gitlab.com/scemama/irpf90.git
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## Related Papers
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[IRPF90: a programming environment for high performance computing](http://arxiv.org/abs/0909.5012)
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---
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title: "QMC=Chem"
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date: 2020-07-09T17:50:54+02:00
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draft: false
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---
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Web page: http://qmcchem.ups-tlse.fr
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QMC=Chem is a massively parallel quantum Monte Carlo program, developed using [IRPF90](https://www.lcpq.ups-tlse.fr/codes/irpf90/), [EZFIO](https://www.lcpq.ups-tlse.fr/codes/ezfio/). Parallelism is handled in OCaml, and network communications are performed with the [ØMQ](https://zeromq.org/) library, with the [F77_ZMQ](https://www.lcpq.ups-tlse.fr/codes/f77_zmq/) binding.
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## Features
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- Asynchronous design. Tested with up to 76 800 cores (4 800 nodes)
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- Fault tolerance
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- Very low memory footprint/core
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- Highly Optimized for Intel processors (AVX and AVX2)
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- Can handle ~100 000 Slater determinants
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- Works with Xeon Phi
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## People involved
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- Thomas Applencourt
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- Thomas Bouabça
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- Michel Caffarel
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- Emmanuel Giner
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- Angélique Pagès
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- Benjamin Sánchez Lengeling
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- Anthony Scemama
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## Related Papers
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[QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond](http://link.springer.com/chapter/10.1007%2F978-3-642-38718-0_14)
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A. Scemama, M. Caffarel, E. Oseret and W. Jalby, High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013
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[Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond](http://onlinelibrary.wiley.com/doi/10.1002/jcc.23216)
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A. Scemama, M. Caffarel, E. Oseret and W. Jalby, Journal of Computational Chemistry, 34:11(938--951), 2013
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@ -4,27 +4,24 @@ date: 2020-07-09T17:50:54+02:00
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draft: false
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---
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Web page : https://git.irsamc.ups-tlse.fr/LCPQ/qp2
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Web page : https://quantumpackage.github.io/qp2
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The quantum package is a programming environment for quantum chemistry. It contains implementations of determinant-driven algorithms for post-Hartree-Fock methods (CIPSI, MR-CC, etc).
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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).
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## Download
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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.
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The quantum package requires
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- IRPF90
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- EZFIO
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## People involved
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- Thomas Applencourt
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- Michel Caffarel
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- Grégoire David
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- Yann Garniron
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- Emmanuel Giner
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- Benjamin Sanchez Lengeling
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- Anthony Scemama
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* [Download the source code](http://github.com/QuantumPackage/qp2/releases/latest)
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* [Read the documentation](https://quantum-package.readthedocs.io/)
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* [Try it now in your web browser](https://quantumpackage.github.io/qp2/page/try)
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## Related Papers
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[Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs](https://doi.org/10.1021/acs.jctc.9b00176)
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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,
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J. Chem. Theory Comput. 2019, 15, 6, 3591-3609
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[An efficient implementation of Slater-Condon rules](http://fr.arxiv.org/abs/1311.6244)
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A. Scemama, E. Giner, ArXiv e-prints, arXiv:1311.6244 [physics.comp-ph], 2013.
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