Difference between revisions of "The QMC Chem code"
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* DMC | * DMC | ||
* Jastrow factor optimization | * Jastrow factor optimization | ||
| + | * CI coefficients optimization | ||
=== Wave functions === | === Wave functions === | ||
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=== Practical aspects === | === Practical aspects === | ||
* Very low memory requirements | * Very low memory requirements | ||
| − | * Runs on a large number of processors : tested on 512 processors at the [http://calmip.cict.fr CALMIP cluster], and on 1000 processors on the EGEE grid. | + | * Runs on a large number of processors : tested on 512 processors at the [http://www.calmip.cict.fr/spip/spip.php?article281 CALMIP cluster], and on 1000 processors on the [http://www.eu-egee.org/ EGEE European grid]. |
* Checkpointing | * Checkpointing | ||
* Fail safe : if the code is aborted, the data is kept. This feature is very useful in grid environments. | * Fail safe : if the code is aborted, the data is kept. This feature is very useful in grid environments. | ||
| − | * Easy development with the [http://irpf90. | + | * Easy development with the [http://irpf90.ups-tlse.fr/ IRPF90 tool]. |
== Features under development == | == Features under development == | ||
| − | |||
| − | |||
| − | |||
=== Properties === | === Properties === | ||
Latest revision as of 12:54, 19 July 2010
One of our main activities is the development of the massively parallel QMC code QMC=Chem.
Contents
Current Features
Methods
- VMC
- DMC
- Jastrow factor optimization
- CI coefficients optimization
Wave functions
- Single determinant
- Multi-determinant
- Multi-Jastrow
- Nuclear cusp correction
Properties
Practical aspects
- Very low memory requirements
- Runs on a large number of processors : tested on 512 processors at the CALMIP cluster, and on 1000 processors on the EGEE European grid.
- Checkpointing
- Fail safe : if the code is aborted, the data is kept. This feature is very useful in grid environments.
- Easy development with the IRPF90 tool.
Features under development
Properties
- Molecular Forces
- Moments (dipole, quadrupole,...)
- Electron density
- ZV-ZB EPLF estimator
Practical aspects
- Graphical interface for input and output
