Thank you for the report. This is likely the first time anyone has tried to use sander/dftb+ with abfqmmm. I took a brief look. Right now dftb+ is being initialized during the first call; however, it appears that abfqmmm is an adaptive scheme that requires dftb+ to be deallocated and reinitialized at every step. I will put this on my list of things to do. Hopefully I will get an opportunity to work on this soon, but I don't know when.
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Received on Mon Aug 18 2025 - 07:00:02 PDT
