Fix TMDLA in batched DMC driver runs #5208
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Test this please |
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What are your thoughts for a small test that would catch/reproduce this error? A new LCAO Ca atom test or is there an existing test you think we could modify? |
prckent
approved these changes
Oct 31, 2024
I'd like to first try to adjust the existing Na based NLPP unit test. |
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Proposed changes
Fix a bug reported by Yasmine@UCL.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
bora
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