Let ffnb
have a dynamic size
#1104
Labels
enhancement
New feature or request
method: GFN-FF
Related to the GFN-FF method
refactor
Enhancing and optimizing source code for improved readability, maintainability, and performance
Is your feature request related to a problem? Please describe.
Currently,
src/setparam.f90
looks as follows forffnb
:Describe the solution you'd like
Dynamic allocation of the number of atoms for which the neighbour list should be adapted.
Additional context
Implementation should start here:
xtb/src/set_module.f90
Line 784 in 1779d8a
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