Difference between revisions of "QMCChem"
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| − | QMC=Chem | + | One of our main activities is the development of the massively parallel QMC code QMC=Chem. |
| + | |||
| + | == Current Features == | ||
| + | |||
| + | === Methods === | ||
| + | * VMC | ||
| + | * DMC | ||
| + | * Jastrow factor optimization | ||
| + | * CI coefficients optimization | ||
| + | |||
| + | === Wave functions === | ||
| + | * Single determinant | ||
| + | * Multi-determinant | ||
| + | * Multi-Jastrow | ||
| + | * Nuclear cusp correction | ||
| + | |||
| + | === Properties === | ||
| + | * [[The Electron Pair Localization Function]] | ||
| + | |||
| + | === Practical aspects === | ||
| + | * Very low memory requirements | ||
| + | * 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 | ||
| + | * 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.ups-tlse.fr/ 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 | ||
| + | |||
| + | |||
== Input file creation == | == Input file creation == | ||
Revision as of 12:56, 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
Input file creation
The QMC=Chem input file can be created using the web interface. Upload a Q5Cost file or an output file from GAMESS, Gaussian or Molpro, and you will download the QMC=Chem input directory.
