atomic_v

This keyword sets the mode atomic_v of whether to fit atomic or global quantities for dipole (model_type = 1) or polarizability (model_type = 2). Only one of atomic and global can be fitted at a time. Fitting both simultaneously is not supported. For the virial tensor (model_type = 0), only the global model is supported. The syntax is:

atomic_v <mode>

where <mode> must be an integer that can assume one of the following values.

Value

Mode

0

fit global tensor (default)

1

fit atomic tensor