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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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Adaptive grid coalescing #53

Closed elbriggs closed 1 year ago

elbriggs commented 4 years ago

Grid coalescing in RMG can enhance performance by significant amounts but it is difficult to determine the correct parameters to maximize performance in advance and typically several runs are needed in order to determine the base settings for a particular problem. Adaptive coalescing would vary the parameters on successive steps to determine the best settings automatically.

elbriggs commented 1 year ago

Closing for now but a potential version 6.0 feature.