The QMC Chem code
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One of our main activities is the development of the massively parallel QMC code QMC=Chem.
- Jastrow factor optimization
- CI coefficients optimization
- Single determinant
- Nuclear cusp correction
- 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.
- 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
- Molecular Forces
- Moments (dipole, quadrupole,...)
- Electron density
- ZV-ZB EPLF estimator
- Graphical interface for input and output