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RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
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RMG to QMC converter #12

Closed elbriggs closed 1 year ago

elbriggs commented 5 years ago

This is now runnable but correctness has yet to be verified. It runs as an external program in serial mode and generates a reasonable looking hdf file. Eventual enhancement is a parallel version that enables an RMG run to directly generate a QMC file.

elbriggs commented 5 years ago

Added an input file option that directs the base code to write a qmcpack file at the end of the run. This is not a parallel implementation. Only one MPI task is used so not terribly efficient but should simplify workflow.

elbriggs commented 5 years ago

The RMG to QMCPACK converter was tested with an oxygen atom and both the standard RMG and ON codes generated passing results.