Module bader::analysis

Performs analysis of the VoxelMap to find the partitioned charge, assigned atom and other relevant properties.

Functions

• assign_maxima
  Assign the Bader maxima to the nearest atom.
• calculate_bader_density
  Sums the densities of each Bader volume.
• calculate_bader_error
  calcuate the error associated with each atom from the Laplacian
• calculate_bader_volumes_and_radii
  Calculates the volume and radius of each Bader atom.
• calculate_bond_strengths
  Calculates the Laplacian at each saddle point. This is currently basic analysis, atoms images are associated by distance not gradient paths and ring points are just being ignored.