Allocate set%ffnb dynamically.

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

https://xtb-docs.readthedocs.io/

GNU Lesser General Public License v3.0

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Allocate set%ffnb dynamically. #1105

Closed Thomas3R closed 2 months ago

Thomas3R commented 2 months ago

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.