# HK-IVR survival amplitude, Morse oscillator, Manolopoulos symplectic
# integrator

#tag frenkel_testing

# call it an FBIVR even thought it is a SURV because we're waiting to fix up
# the SURV code until we have a working MPI implementation
RUNTYPE FBIVR {
  NAME = frenkel_s01/locharm_frenkel_s01
  HK-IVR {
    HK_GAMMA={12.0} HK_OVERLAP=COHERENT HK_PREFACTOR=LOCAL_HARMONIC HESS=NORMAL
    MONTE_CARLO {
        NMCSTEP=1000 # big step
        SEED=2702144
        MC_GENERATE=FRENKEL
        NMCSMALL=100 # parsing that only matters for Frenkel...
        #MC_WEIGHT=HUSIMI # still not implemented (hard-coded now)
    }
  }
}

POTENTIAL MORSE {
  DIM=1 M={1.0} D={30.0} BETA={0.08} R0={0.0}
  # Morse parameters from:
  #   Harabati, Rost, Grossman, JCP 120 26 (2004)
  #tag Grossman
}

INTEGRATOR MANOLOPOULOS {
  DT=0.1 NT=300
}

INITIAL_CONDITIONS {
  POS={0.0} VEL={0.0}
}