Shudong Wang - 2017-09-10

Dear developers and users,
Below is my mian input file, could anyone help me to check where it is not suitable？The system has 255 occupied orbitals, and I want simulate the reconbination time of it.

Thanks！
Shudong

*params["readcouplings"] = "batch" # How to read all input (Ham and Hprime) files. Possible values:
# "batch", "online"

Simulation type

params["runtype"] = "namd"
params["decoherence"] = 1
params["isfield"] = 0

Integrator parameters

params["elecdt"] = 1.0
params["nucldt"] = 1.0
params["integrator"] = 0 # Integrator to solve TD-SE. Possible values: 0, 10,11, 2

NA-MD trajectory and SH control

params["namdtime"] = 3500 # Trajectory time, fs
params["numshtraj"] = 2000 # Number of stochastic realizations for each initial condition
params["boltzflag"] = 1 # Boltzmann flag (set to 1 anyways)
params["Temp"] = 300.0 # Temperature of the system
params["alpbet"] = 1

Set active space and the basis states

params["activespace"] = range(225,241) #[175,176,...,185,186]

params["states"] = []
params["states"].append(["GS",[225,-225],0.00]) # ground state
params["states"].append(["S0",[225,-226],0.694]) # excited state -6 -> -7
params["states"].append(["S0",[225,-227],0.694])

###### Initial conditions choice:222222

nmicrost = len(params["states"])
ic = []
i = 0
while i<399:
j = 0
while j<nmicrost:
ic.append([1i,j])
j = j + 1
i = i + 1

params["iconds"] = ic
**