Surface hopping with diabatic potential energy matrix

Available electronic wave function propagation:

1. electronic schrodinger equation
2. phase correction

Available surface hopping probability:

1. none (no hopping, just adiabatic molecular dynamics)
2. fewest switches
3. global flux

Link to library hop then grab a hopper

You will need to write your own control loop, since the hopper API only lets you propagate one time step per call (similar to pytorch optimizer)

Library initial provides a useful utility to generate nuclear initial coordinate and momentum

Tully 1st model: simple avoided crossing SAC-Tully1

Tully 2nd model: dual avoided crossing DAC-Tully2

Tully 3rd model: extended coupling with reflection ECR-Tully3

1. N. Shenvi, J. Subotnik, W. Yang 2011 JCP
2. J. Tully 1990 J. Chem. Phys.
3. L. Wang, D. Trivedi, O. Prezhdo 2014 JCTC