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title: "{{ replace .Name "-" " " | title }}"
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date: {{ .Date }}
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draft: true
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---
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baseURL = "https://www.lcpq.ups-tlse.fr/codes/"
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languageCode = "en-us"
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title = "Codes developed at the LCPQ"
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theme = "ace-documentation"
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---
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title: "Welcome on the codes page !"
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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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Codes developed by LCPQ members
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You can find projects on LCPQ's git repo : https://git.irsamc.ups-tlse.fr/LCPQ
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---
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title: "CASDI"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Programme d'interaction de configurations (CI) multirérentielle tronquée aux simples et doubles. S'y trouve également la méthode Difference Dedicated CI (DDCI) ainsi que la correction de size-consistence (SC)².
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Single and Double Multireference Configuration Interaction program (MR-SDCI) which also contains Difference Dedicated CI (DDCI) and (SC)² size consistency correction.
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## People involved
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- Nadia Ben Amor
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- Daniel Maynau
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Casdi fait partie d'une chaîne de programmes qui permet également de localiser les orbitales (dolo), faire des ICSD, DDCI etc... (casdi), des IC sélectionnées (exsci, également appelé casdiloc), d'optimiser les orbitales en moyennant les matrices densités d'états de différentes multiplicités de spin ou de différentes symétrie (noscf), etc...
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Casdi is part of the whole package "cost" which also allows to localize orbitals (dolo), to do selected MRCI (exsci also named casdiloc, quasi linear MRCI), to optimize orbitals (density matrices of states with different spin multiplicity or spatial symmetry, noscf program), etc...
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Pour plus de détails, obtenir les manuels et les sources: More details, manuals and programs can be find here: https://git.irsamc.ups-tlse.fr/LCPQ/Cost_package
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---
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title: "# Cost_package"
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date: 2020-07-09T17:50:53+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/Cost_package
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In the whole package "cost", you can find :
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- **casdi** : MRCI program (MR-SDCI or DDCI),
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- **dolo** : localization of orbitals,
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- **exsci** also named casdiloc: selected MRCI (quasi linear MRCI),
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- **noscf** : to optimize orbitals (using MR-SCI and density matrices of the states, different spin multiplicity or spatial symmetry allowed),
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- **faiano** : to transform a basis set in an ANO form (sometimes useful for the localization)
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- etc...
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People involved
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- Daniel Maynau
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- Nadia Ben Amor
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- Jose-Vicente Pitarch-Ruiz
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- Antonio Monari
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- Sophie Hoyau
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Related Papers
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- CASDI and (SC)2 size-consistency correction
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[Size-consistent self-consistent configuration interaction from a complete active space](http://dx.doi.org/doi:10.1016/S0009-2614(98)00104-3), N. Ben Amor, D. Maynau Chem. Phys.Lett. Volume 286, Issues 3–4, 10 April 1998, Pages 211–220
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- EXSCI (CASDILOC)
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[Selected excitation for CAS-SDCI calculations](http://dx.doi.org/doi:10.1002/jcc.20588), Bories, B., Maynau, D. and Bonnet, M.-L. (2007), J. Comput. Chem., 28: 632–643.
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[Direct selected multireference configuration interaction calculations for large systems using localized orbitals](http://dx.doi.org/10.1063/1.3600351), N. Ben Amor, F. Bessac, S. Hoyau, D. Maynau, Journal of Chemical Physics, 2011, 135, pp.014101/1-014101/14.
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[Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones](http://dx.doi.org/10.1063/1.4747535), C. Chang,C. Calzado, N. Ben Amor, J. Sánchez-Marín, D. Maynau, Journal of Chemical Physics, 2012, 137 (10), pp.104102/1-104102/12
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- DOLO (DO Local Orbitals)
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[Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy](http://dx.doi.org/10.1063/1.1476312), Daniel Maynau, Stefano Evangelisti, Nathalie Guihéry, Carmen J. Calzado and Jean-Paul Malrieu, J. Chem. Phys. 116, 10060 (2002)
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---
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title: "CRYSTAL MET"
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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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Crystal MET (Crystal Maker Effective Tool) is a python3 programs, developped during an internship at the LCPQ that helps you building a system using only the informations taken from a CIF file.
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Use it with care, always check the output, it may work differently from what you expect.
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I'm not responsible of a missuse of the results given, neither am I of any collateral such as your computer bursting into flame or any physical incident that could result of an improper use of this tool.
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## Dependencies
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Crystal MET uses :
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- Scipy
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- Numpy
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## Use
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```
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python3 crystal_met.py INPUT_FILE
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```
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---
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title: "deMon-Nano"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Web page : http://demon-nano.ups-tlse.fr
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deMon-Nano is the Density Functional Tight Binding (DFTB) fork of the DFT code deMon.
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## People involved at LCPQ
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- Jérôme Cuny
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- Léo Dontot
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- Antonio Gamboa
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- Christophe Iftner
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- Kseniia Korchagina
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- Luiz Fernando Oliveira
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- Mathias Rapacioli
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- Anthony Scemama
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- Aude Simon
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## Related Papers
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[A Sparse SCF algorithm and its parallel implementation: Application to DFTB](http://dx.doi.org/10.1021/ct500115v)
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A. Scemama, N. Renon, M. Rapacioli, Journal of Chemical Theory and Computation, 10(6), pp 2344–2354, 2014
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---
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title: "DFTTools"
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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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This TRIQS-based-based application is aimed at ab-initio calculations for correlated materials, combining realistic DFT band-structure calculations with the dynamical mean-field theory. Together with the necessary tools to perform the DMFT self-consistency loop for realistic multi-band problems, the package provides a full-fledged charge self-consistent interface to the [Wien2K package](http://www.wien2k.at/). In addition, if Wien2k is not available, it provides a generic interface for one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in orbital space has to be provided.
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---
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title: "Dirac"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Web page : http://www.diracprogram.org
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DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations
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The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.
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## Download
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The latest version can be downloaded [here](http://www.diracprogram.org/).
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## People involved now
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- Timo Fleig
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- Trond Saue
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- Avijit Shee
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## Citation
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http://www.diracprogram.org/doku.php?id=citation
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---
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title: "Dolo"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Programme permettant de localiser les orbitales a priori.
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Program which allows to localize orbitals (occupied, active and virtual - valence or atomic ones)
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## People involved
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- Daniel Maynau
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---
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title: "EPLF"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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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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## 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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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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## 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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---
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title: "EXCI"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Programme d’interaction de configurations multiréférentielle tronquée aux simples et doubles excitations sélectionnées.
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Quasi linear MRCI program
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## People involved
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- Daniel Maynau
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---
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title: "EZFIO"
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date: 2020-07-09T17:50:53+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/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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## People involved
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- Anthony Scemama
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## Download
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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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## Tutorial
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In this example, we will write a Fortran program which computes properties of a molecule. The molecule is described as point charges in the 3D space.
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### Preparation of the library
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Create an empty directory for your project and unpack the `EZFIO.tar.gz` file in this directory. This directory now contains:
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```bash
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$ ls
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EZFIO/
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```
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Get into the `EZFIO` directory and run:
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```bash
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$ ./configure
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```
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Now, configure the library to produce the desired suboutines. Get into the `config` directory and create a new file `test.config` containing:
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```
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molecule
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num_atoms integer
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mass real (molecule_num_atoms)
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coord real (3,molecule_num_atoms)
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properties
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mass real = sum(molecule_mass)
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center_of_mass real (3)
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```
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In this example, `molecule` and `properties` are containers of data. Those are defined in the config file by their name at the beginning of a new line. Each data contained inside a container is characterized by a triplet (name,type,dimension), preceded by at least one white space at the beginning of the line.
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If the dimension of an array is a data, the name of the data can be used as `<container>_<data>` in the definition of the dimension. For example, the dimension (`molecule_num_atoms`) uses the data `num_atoms` of container molecule.
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Data can also be the result of a simple operation. In that case, the simple operation is written after an = symbol (as for `mass` in the `properties` container). In that case, the data is read-only.
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Once your configuration file is ready, run `make` and your library will be built.
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### Building the library
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Now, go back to the EZFIO root directory, and run:
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```bash
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$ make
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```
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The `lib` directory now contains the shared library (`libezfio.so`), the static library (`libezfio.a`), and a static library for use under the IRPF90 environment (`libezfio_irp.a`). The `Python` directory contains the Python module for the use of the library in Python.
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## Using the produced library
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In the following, we will call 'EZFIO file' the main directory containing the EZFIO data.
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All the produced libraries contain the following subroutines:
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**subroutine ezfio_set_read_only(ro)**
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If `ro` is .True., the read-only attribute is set. It will be impossible to write to the EZFIO file.
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**subroutine ezfio_is_read_only(ro)**
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Returns the value of the read_only attribute to `ro`.
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**subroutine ezfio_set_file(filename)**
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Only one EZFIO can be manipulated at a time. This subroutine selects which file will be manipulated.
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**subroutine ezfio_get_filename(fname)**
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Returns the name of the EZFIO file which is currently manipulated.
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For each data, 3 subroutines are created. `<dir>` is the name of the container which contains the data and `<data>` is the name of the data.
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**subroutine ezfio_has_<dir>_<data> (has_it)**
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has_it is .True. if the data exists in the EZFIO file, .False. otherwise.
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**subroutine ezfio_set_<dir>_<data> (source)**
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writes the source data to the EZFIO file.
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**subroutine ezfio_get_<dir>_<data> (destination)**
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reads the data from the EZFIO file to the destination.
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With our example, the library contains the following subroutines:
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```
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subroutine ezfio_set_read_only(ro)
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subroutine ezfio_is_read_only(ro)
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subroutine ezfio_set_file(filename)
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subroutine ezfio_get_filename(filename)
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subroutine ezfio_set_molecule_num_atoms(num_atoms)
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subroutine ezfio_get_molecule_num_atoms(num_atoms)
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subroutine ezfio_has_molecule_num_atoms(has_it)
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subroutine ezfio_set_molecule_mass(mass)
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subroutine ezfio_get_molecule_mass(mass)
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subroutine ezfio_has_molecule_mass(has_it)
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subroutine ezfio_set_molecule_coord(coord)
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subroutine ezfio_get_molecule_coord(coord)
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subroutine ezfio_has_molecule_coord(has_it)
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subroutine ezfio_get_properties_mass(mass)
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subroutine ezfio_set_properties_center_of_mass(center_of_mass)
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subroutine ezfio_get_properties_center_of_mass(center_of_mass)
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subroutine ezfio_has_properties_center_of_mass(has_it)
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subroutine ezfio_set_properties_center_of_charge(center_of_charge)
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subroutine ezfio_get_properties_center_of_charge(center_of_charge)
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subroutine ezfio_has_properties_center_of_charge(has_it)
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```
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Note that `ezfio_get_properties_mass` has only the `get` subroutine since it is computed data.
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## In Python
|
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All the subroutines are also produced for Python in the ezfio.py file in the Python directory. To use them, in your Python script, use:
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```python
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import sys
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EZFIO = "./EZFIO" # Put here the absolute path to the EZFIO directory
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sys.path = [ EZFIO+"/Python" ]+sys.path
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from ezfio import ezfio
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```
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and all the subroutines will be accessible by replacing the first underscore character of the name of the subroutine by a dot (`ezfio_` becomes `ezfio.`).
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Let us create the input of our Fortran program with a Python script. Create a file named `create_input.py` with:
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```python
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#!/usr/bin/python
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import sys
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EZFIO = "./EZFIO" # Put here the absolute path to the EZFIO directory
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sys.path = [ EZFIO+"/Python" ]+sys.path
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from ezfio import ezfio
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# Water molecule:
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# mass, x, y, z
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input = """16. 0.000000 0.222396 0.000000
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1. 1.436494 -0.889660 0.000000
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1. -1.436494 -0.889660 0.000000 """
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Molecule = []
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for line in input.splitlines():
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new_list = map(eval,line.split())
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Molecule.append(new_list)
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# Create the mass array
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mass = map( lambda x: x[0], Molecule )
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# print mass
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# [16.0, 1.0, 1.0]
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# Create the coord array
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coord = map( lambda x: (x[1], x[2], x[3]), Molecule )
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# print coord
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# [(0.0, 0.222396, 0.0), (1.436494, -0.88966, 0.0), (-1.436494, -0.88966, 0.0)]
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# Select the EZFIO file
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ezfio.set_file("Water")
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# Add the arrays to the file
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ezfio.molecule_num_atoms = len(Molecule)
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ezfio.molecule_mass = mass
|
||||
ezfio.molecule_coord = coord
|
||||
|
||||
# Check that the total charge and mass is correct:
|
||||
print ezfio.properties_mass # Should give 18.
|
||||
```
|
||||
|
||||
Execute the script:
|
||||
|
||||
```bash
|
||||
$ python create_input.py
|
||||
18.0
|
||||
```
|
||||
|
||||
The printed mass is correct, and a new directory (Water) was created with our data:
|
||||
|
||||
```bash
|
||||
$ ls Water/*
|
||||
Water/ezfio:
|
||||
creation
|
||||
|
||||
Water/molecule:
|
||||
charge.gz coord.gz mass.gz num_atoms
|
||||
```
|
||||
|
||||
## In Fortran
|
||||
|
||||
We will create here a Fortran program which reads the atomic coordinates and the atomic masses from an EZFIO file, computes the coordinates of the center of mass, and writes the coordinates of the center of mass to the EZFIO file.
|
||||
|
||||
```fortran
|
||||
program test
|
||||
implicit none
|
||||
integer :: num_atoms
|
||||
real, allocatable :: mass(:)
|
||||
real, allocatable :: coord(:,:)
|
||||
real :: center_of_mass(3)
|
||||
real :: total_mass
|
||||
integer :: i,j
|
||||
|
||||
! Set which file is read/written
|
||||
call ezfio_set_file("Water")
|
||||
|
||||
! Read the number of atoms
|
||||
call ezfio_get_molecule_num_atoms(num_atoms)
|
||||
|
||||
! Allocate the mass and coord arrays
|
||||
allocate(mass(num_atoms), coord(3,num_atoms))
|
||||
|
||||
! Read the arrays from the file
|
||||
call ezfio_get_molecule_mass(mass)
|
||||
call ezfio_get_molecule_coord(coord)
|
||||
|
||||
! Check that the read data is correct
|
||||
print *, 'Data in the EZFIO file:'
|
||||
do i=1,num_atoms
|
||||
print *, mass(i), (coord(j,i),j=1,3)
|
||||
end do
|
||||
! prints:
|
||||
! Data in the EZFIO file:
|
||||
! 16.00000 0.000000 0.2223960 0.000000
|
||||
! 1.000000 1.436494 -0.8896600 0.000000
|
||||
! 1.000000 -1.436494 -0.8896600 0.000000
|
||||
|
||||
! Perform the calculation of the center of mass
|
||||
do j=1,3
|
||||
center_of_mass(j) = 0.
|
||||
end do
|
||||
|
||||
do i=1,num_atoms
|
||||
do j=1,3
|
||||
center_of_mass(j) = center_of_mass(j) + mass(i)*coord(j,i)
|
||||
end do
|
||||
end do
|
||||
|
||||
call ezfio_get_properties_mass(total_mass)
|
||||
do j=1,3
|
||||
center_of_mass(j) = center_of_mass(j)/total_mass
|
||||
end do
|
||||
|
||||
deallocate(mass, coord)
|
||||
|
||||
! Write the center of mass to the EZFIO file
|
||||
call ezfio_set_properties_center_of_mass(center_of_mass)
|
||||
|
||||
end
|
||||
```
|
||||
|
||||
A new directory (`properties`) was created with the center_of_mass file:
|
||||
|
||||
```bash
|
||||
$ ls Water/*
|
||||
Water/ezfio:
|
||||
creation
|
||||
|
||||
Water/molecule:
|
||||
charge.gz coord.gz mass.gz num_atoms
|
||||
|
||||
Water/properties:
|
||||
center_of_mass.gz
|
||||
```
|
||||
|
||||
Compile and run the program using:
|
||||
|
||||
```bash
|
||||
$ $FC -o test test.F90 EZFIO/lib/libezfio.a
|
||||
$ ./test
|
||||
```
|
||||
|
||||
where `$FC` is your fortran compiler, and `test.F90` is the file containing the test example. If you don't have the EZFIO static library, you can use the shared library as:
|
||||
|
||||
```bash
|
||||
$ export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$PWD/EZFIO/lib
|
||||
$ $FC -o test -L./EZFIO/lib -lezfio
|
||||
```
|
||||
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
---
|
||||
title: "F77_ZMQ"
|
||||
date: 2020-07-09T17:50:53+02:00
|
||||
draft: false
|
||||
---
|
||||
|
||||
Web page : https://github.com/scemama/f77_zmq
|
||||
|
||||
F77_ZMQ allows to use ZeroMQ high-performance communication library in Fortran.
|
||||
|
||||
[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.
|
||||
|
||||
## People involved
|
||||
- Anthony Scemama
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,27 @@
|
|||
---
|
||||
title: "IRPF90"
|
||||
date: 2020-07-09T17:50:54+02:00
|
||||
draft: false
|
||||
---
|
||||
|
||||
Web page : http://irpf90.ups-tlse.fr
|
||||
|
||||
IRPF90 is a Fortran programming environment which helps the development of large Fortran codes by applying the Implicit Reference to Parameters method (IRP).
|
||||
|
||||
In Fortran programs, the programmer has to focus on the order of the instructions: before using a variable, the programmer has to be sure that it has already been computed in all possible situations. For large codes, it is common source of error.
|
||||
|
||||
In IRPF90 most of the order of instructions is handled by the pre-processor, and an automatic mechanism guarantees that every entity is built before being used. This mechanism relies on the {needs/needed by} relations between the entities, which are built automatically.
|
||||
|
||||
Codes written with IRPF90 execute often faster than Fortran programs, are faster to write and easier to maintain.
|
||||
|
||||
## People involved
|
||||
- Anthony Scemama
|
||||
|
||||
## Download
|
||||
- https://git.irsamc.ups-tlse.fr/LCPQ/irpf90/releases
|
||||
|
||||
## Related Papers
|
||||
[IRPF90: a programming environment for high performance computing](http://arxiv.org/abs/0909.5012)
|
||||
|
||||
A. Scemama, ArXiv e-prints, arXiv:0909.5012 [cs.SE], 2009.
|
||||
|
||||
|
|
@ -0,0 +1,55 @@
|
|||
---
|
||||
title: "Neptunus"
|
||||
date: 2020-07-09T17:50:54+02:00
|
||||
draft: false
|
||||
---
|
||||
|
||||
**NEPTUNUS** is a FORTRAN code for the calculation of FCI energies and properties written by Bendazzoli G L and Evangelisti S with contributions from Gagliardi L; Giner E; Monari A; Verdicchio M.
|
||||
|
||||
It uses the one- and two-electron molecular integrals computed on the Hartree-Fock atomic orbitals (AO), that are obtained with the DALTON quantum chemistry package. Then, the AO integrals are transformed on the Hartree-Fock Molecular Orbital (MO) basis set, by using the 4-index transformation using the Ferrara code. Finally, NEPTUNUS, performs the calculation at Full-CI level.
|
||||
|
||||
## How to install it ?
|
||||
1. Unpack the tarball.
|
||||
2. Compile the following programs:
|
||||
- Dalton2fci/IJKL
|
||||
- Dalton2fci/DALCOST
|
||||
- Dalton2fci/PROPERTIES
|
||||
|
||||
*Note*: you will find a makefile to change accordingly.
|
||||
|
||||
3. Compile the FCI program by doing the following: in the directory `NEPTUNUS/_TESTDY`: check the file `OBJ/makefile`, change it if needed, and run:
|
||||
|
||||
```bash
|
||||
> make -COBJ mizar
|
||||
|
||||
> make -COBJ alcor
|
||||
```
|
||||
|
||||
## Running the tests
|
||||
|
||||
Go to `NEPTUNUS/TEST/H2O` and run:
|
||||
|
||||
```bash
|
||||
> waterdz.sh
|
||||
|
||||
> waterdz_core.sh
|
||||
|
||||
> greppo.sh
|
||||
```
|
||||
|
||||
You should get the files momentum.dat and position.dat Compare them with momentum_GLB.dat and position_GLB.dat respectively.
|
||||
|
||||
## How to perform a FCI calculation?
|
||||
1. Run DALTON
|
||||
2. Run ijkldali6 (4index transformation)
|
||||
3. Run dalcost: prepares the integral file(s) of the hamiltonian from IJKL output
|
||||
4. Run properties: transforms the integrals of dipole, secmom and other operators
|
||||
5. Run FCI programs: alcor for max 2+2 electrons, otherwise mizar
|
||||
|
||||
You can see an example in the TEST/H2O directory.
|
||||
|
||||
## Related Papers
|
||||
- Bendazzoli G L, Evangelisti S (1993) A vector and parallel full configuration interaction algorithm. J Chem Phys 98:3141.
|
||||
- Bendazzoli G L, Evangelisti S (1993) Computation and analysis of the full configuration interaction wave function of some simple systems. Int J Quantum Chem 48:287–301.
|
||||
- Gagliardi L, Bendazzoli G L, Evangelisti S (1997) Direct-list algorithm for configuration interaction calculations. J Comput Chem 18:1329–1343.
|
||||
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
---
|
||||
title: "QMC=Chem"
|
||||
date: 2020-07-09T17:50:54+02:00
|
||||
draft: false
|
||||
---
|
||||
|
||||
Web page: http://qmcchem.ups-tlse.fr
|
||||
|
||||
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.
|
||||
|
||||
## Features
|
||||
- Asynchronous design. Tested with up to 76 800 cores (4 800 nodes)
|
||||
- Fault tolerance
|
||||
- Very low memory footprint/core
|
||||
- Highly Optimized for Intel processors (AVX and AVX2)
|
||||
- Can handle ~100 000 Slater determinants
|
||||
- Works with Xeon Phi
|
||||
|
||||
## People involved
|
||||
- Thomas Applencourt
|
||||
- Thomas Bouabça
|
||||
- Michel Caffarel
|
||||
- Emmanuel Giner
|
||||
- Angélique Pagès
|
||||
- Benjamin Sánchez Lengeling
|
||||
- Anthony Scemama
|
||||
|
||||
## Related Papers
|
||||
[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)
|
||||
|
||||
A. Scemama, M. Caffarel, E. Oseret and W. Jalby, High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013
|
||||
|
||||
[Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond](http://onlinelibrary.wiley.com/doi/10.1002/jcc.23216)
|
||||
|
||||
A. Scemama, M. Caffarel, E. Oseret and W. Jalby, Journal of Computational Chemistry, 34:11(938--951), 2013
|
||||
|
||||
|
|
@ -0,0 +1,35 @@
|
|||
---
|
||||
title: "Quantum Package"
|
||||
date: 2020-07-09T17:50:54+02:00
|
||||
draft: false
|
||||
---
|
||||
|
||||
Web page : https://git.irsamc.ups-tlse.fr/LCPQ/qp2
|
||||
|
||||
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).
|
||||
|
||||
## Download
|
||||
|
||||
The quantum package requires
|
||||
- IRPF90
|
||||
- EZFIO
|
||||
|
||||
## People involved
|
||||
- Thomas Applencourt
|
||||
- Michel Caffarel
|
||||
- Grégoire David
|
||||
- Yann Garniron
|
||||
- Emmanuel Giner
|
||||
- Benjamin Sanchez Lengeling
|
||||
- Anthony Scemama
|
||||
|
||||
|
||||
## Related Papers
|
||||
[An efficient implementation of Slater-Condon rules](http://fr.arxiv.org/abs/1311.6244)
|
||||
|
||||
A. Scemama, E. Giner, ArXiv e-prints, arXiv:1311.6244 [physics.comp-ph], 2013.
|
||||
|
||||
[Efficiency of a Multi-Reference Coupled Cluster method](http://arxiv.org/abs/1509.03114)
|
||||
|
||||
E. Giner, G. David, A. Scemama, J. P. Malrieu arXiv:1509.03114 [physics.chem-ph], 2015.
|
||||
|
||||
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|
|
@ -0,0 +1 @@
|
|||
{"Target":"css/ace.min.css","MediaType":"text/css","Data":{}}
|
||||
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Reference in New Issue