Running multiple computational steps in row partially with --energy option causes a segfault. #321
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Running multiple computational steps in row partially with
--energy option causes a segfault. #321
This manifested while testing the pyridine FDBM example in the PR here: #316 (comment).
The problem is with the energy array pointer being set in the first steps (Pauli, electrostatics) with the
--energyoptions but being invalid in the later step (DFTD3) without the--energyoption.