How to update the deterministic integration tests for the batched drivers
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- C++
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Description
This is what I found in #2043
I tried switching to the batched drivers by default to see what happens with the current deterministic integration tests. LiH dimer passes out-of-the box. However
In calculations with PBC, the non-batched driver use makeMoveAndCheck which reject moves with displacement larger than half of the box while the batched driver doesn't use check since it complicates the driver a lot and doesn't seem helpful overall. This check doesn't impact large system with big boxes but affect small system. Our existing 1 walker deterministic VMC tests have small cell and large time step and thus get affected. A safe route to me is updating current tests reference with smaller time step still based on non-batched drivers and making sure trajectors are not affected by the check. Then we switch to batched drivers without updating the reference.
Any suggestions or concerns?
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