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Comparing performance with QMCPACK

Mark Dewing edited this page Sep 20, 2018 · 6 revisions

The key kernels from QMCPACK are present in miniQMC, but the relative importance of each kernel may not be retained.

The inverse determinant update is an N^3 operation, and increasingly dominates the run time as the system size increases. In miniQMC, the timer is Update/Determinant. In QMCPACK, the timer is DiracDeterminantBase::update

The acceptance ratio option (-r) affects the number of inverse updates performed. The default setting is 0.5, which corresponds the acceptance ratio of a VMC run. To more accurately reproduce a DMC run, use an acceptance ratio 0.99 (-r 0.99)

To more closely reproduce the number of calls from the DMC NiO test cases, use "-n 25 -r 0.999"

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