Allocate set%ffnb dynamically. #1105
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marcelmbn
added
method: GFN-FF
marcelmbn
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Sep 19, 2024
Co-authored-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
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The array used for the adjustment of the GFN-FF neighbor list (set%ffnb) is now allocated dynamically.
The first dimension is always the maximum number of neighbors allowed in GFN-FF (42 since 6.7.1) and the second dimension is the number of atoms that the neighbor list should be adjusted for.