Suggestion: Add flattened format for FCS
It could be nice to allow a user to retrieve the force constants in a flattned numpy array (3N, 3N) rather than (N, N, 3, 3). This might be useful for many purposes but specifically this flattened format seems to be the ASE format.
Tasks
-
Add flatten=True
kwarg infcs.get_fc_array
(should work for all orders) -
Use this kwarg in compute_gamma_frequencies
function
Edited by Erik Fransson