AFSSH.inp

3                           !! iflow - 1 - serial; 2 - parallel(generates $iparallel # of folders); 3 - averages
120                         !! iproc - max number of jobs running at a time
20                          !! iparallel - number of jobs to parallelize
120                         !! iwait
100                       !! N_traj - number of trajectories
0.5d-15                     !! dt (*hbar/kT) -- dt_c
10.d-12                     !! total_time (*hbar/kT)
0                           !! iwrite: 1 - writes output_cl,output_qm
1                           !! nstep_write - if iwrite=1, write output after every $nstep_write steps
10                          !! nstep_avg - averaging frequency
1                           !! idistribution - 1-classical, 0-Wigner (0 not implemented yet)
0                           !! flag_frust - 0: reverse velocity, 1 - do nothing on frustrated hop. 0 recommended
0                           !! flag_ortho - 1: orthogonalized overlap matrix
0.1d0                      !! energy_cutoff (cm-1) energy conservation threshold at each time-step
5                           !! nclass - number of classical d.o.f.
5                           !! nquant - number of quantum modes
0.d0                        !! V_exothermicity (cm-1)
50.d0                       !! Vc (cm-1)
200.d0                      !! omg_B (cm-1)
1000.d0                     !! V_barrier (cm-1)
1.d0                       !! gamma_B (hbar*omg)
400.d0                      !! temperature (cm-1)
1                           !! iforward: 1- left to right, 0 - right to left - not used
1                           !! icollapse: 1 - A-FSSH, 0 - FSSH
0                           !! ifriction: 1 - random forces (Langevin dynamics)
1729 3141                   !! seed for random number
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