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Axel Kohlmeyer authored
- improve error detection and messages - avoid sigma/cutoff to be zero (and thus division by zero) - move new/delete of temporary storage outside of loop
Axel Kohlmeyer authored- improve error detection and messages - avoid sigma/cutoff to be zero (and thus division by zero) - move new/delete of temporary storage outside of loop
compute_entropy_atom.cpp 10.31 KiB