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@StepanMarek StepanMarek commented Mar 13, 2025

The input structure of the RTBSE calculation changed in cp2k 3918, so I adapted the example files to reflect this. Also rerun the calculation and adjusted the data - there were small changes due to updates to algorithm in the RTBSE code.

Edit : link points to the correct pull request now

@oschuett oschuett merged commit 35ee3ee into cp2k:master Mar 13, 2025
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2 participants