chemcoord.xyz_functions.interpolate

chemcoord.xyz_functions.interpolate(start, end, N, coord='zmat', coord_idx=None, opt_alg='LM')[source]

Interpolate between start and end structure.

Parameters:

  • start (Cartesian) – Starting structure.

  • end (Cartesian) – Ending structure.

  • N (int) – Number of structures to interpolate between.

  • coord (Literal['cart', 'zmat', 'RIC']) – Interpolate in Cartesian, Z-matrix, or redundant internal coordinate (RIC) space.

  • coord_idx (None | SortedSet)

  • opt_alg (Literal['gauss', 'LM'])

Return type:

list[Cartesian]

References

The Z-matrix interpolation is described in [3], the redundant internal coordinate (RIC) interpolation in [4]. If you use this function, please cite the reference matching the coord you use.