Used templates for derivative coupling calculation

0.5.0

New

• The user only need to provide an active_space and both the mo_index_range and nHOMO keywords are computed automatically.

• Added fast test to compute the couplings

Deleted

• Removed all the Fourier transform for orbitals.

• Removed unused electron transfer functionality.

Changed

• The nHOMO and the kinds for the CP2K input are computed using the valence_electrons from the basis/pseudpotential combination.

• Use a configuration dictionary to around the initial input instead of many arguments functions.

• Import only the most important functions.