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

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.

More formal changelog:

• Update QTSH by @DaehoHan in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/212
• Bug fixes for ML workflow, step3, CP2K methods and data reading for BLLZ by @MohammadShakiba in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/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 https://github.com/Quantum-Dynamics-Hub/libra-code/pull/214
• Reuse the rep_sh param to consider hops in the diabatic representation by @DaehoHan in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/215
• Bug fixes for step3 many-body by @MohammadShakiba in https://github.com/Quantum-Dynamics-Hub/libra-code/pull/216

Full Changelog: https://github.com/Quantum-Dynamics-Hub/libra-code/compare/v5.7.1...v5.8.0