Libra v5.7.0

The major additions

• the new FSSH-3 methodology is implemented
• the FSSH-2 of Araujo et al. is implemented (with slight changes compared to the published version, but likely this is what was intended)
• added Jasper-Truhlar criterion of velocity reversal on frustrated hops
• added MD trajectory alignment function/script which processes the MD trajectory to remove the center of mass translation and the overall rotation of the molecule as whole (this is a Python re-interpretation of the Fortran code found in the auxiliary tools of NWChem)
• added a number of published spin-boson (and their many-state generalization) models withing the GLVC (generalized linear vibronic coupling models)
• implemented the Ohmic and Drude-Lorentz baths discretizations
• implemented a correct way of computing SH-based diabatic populations of states
• revised the way to initialize adiabatic states when the initial conditions are chosen in the diabatic representation
• added a number of matrix decompositions and linear equations solvers (based on matrix decompositions) from Eigen 3 code
• fixed bugs in sum_col and sum_row functions of generic matrix class
• significantly accelerated calculations of the matrix of the SD overlaps but using numpy methods in step3 module of the NBRA workflow (see below)
• implemented a lot of the functions and workflow for the ML-based prediction of KS Hamiltonians (see below)
• ongoing work on clarifying the MFSD (see below)

Auto-generated updates

• Update MFSD by @DaehoHan in #207
• Use act_states for saving the reference state of MFSD by @DaehoHan in #208
• Kohn-Sham Hamiltonian mapping with machine-learning first version by @MohammadShakiba in #209
• Revision of step3 and high-throughput implementation of KS ML map approach by @MohammadShakiba in #210

Full Changelog: v5.6.0...v5.7.0