Release Libra v5.8.0: F-tracking and simplified NAC phase correction · Quantum-Dynamics-Hub/libra-code

The main changes

The new F-tracking and simplified NAC phase correction are added and tested (the main reason for this release)
Libra/MOPAC interface is developed but is yet to be demonstrated;
QTSH is implemented but is yet to be demonstrated
A critical bugfix in the step3 of Libra/cp2k interface - to possibly help solve the sudden jump problems we have observed recently
The documentation of the main function in libra_py.dynamics.tsh.compute is updated and is now consistent with the parameters of the dyn_control_params class.
Surface hopping in diabatic representation is added and is being tested by Daeho Han; within this development, new variable to hold active diabatic state indices for all trajectories are added. Several ways of computing diabatic populations are added: based on counting trajectories and on transformation of adiabatic SE or SH populations.
Added auxiliary function to determine the active space selection in step3 of Libra/cp2k interface.

Update QTSH by @DaehoHan in #212
Bug fixes for ML workflow, step3, CP2K methods and data reading for BLLZ by @MohammadShakiba in #213
Added an auxiliary function to step 3 for generating new active spaces based on the number of occupied and unoccupied orbitals by @MohammadShakiba in #214
Reuse the rep_sh param to consider hops in the diabatic representation by @DaehoHan in #215
Bug fixes for step3 many-body by @MohammadShakiba in #216

Full Changelog: v5.7.1...v5.8.0