#in finite-difference derivative, change rate constant by plus/minus 2%
delta = 0.02
#relax_steps
relax_steps = 1e6
#sample_steps
sample_steps = 1e7
#relax model
model.do_steps(relax_steps)
atoms = model.get_atoms(geometry=False)
#get rate constant
k = float(model.rate_constants(process).split('=')[1][1:-8])
#get initial TOF
k_ini = k * (1 - delta)
model.rate_constants.set("CO_adsorption_cus", k_ini)
data = model.get_std_sampled_data(samples=1,
sample_size=sample_steps,
tof_method="integ")
tof_ini = float(data.split(' ')[3])
#get final TOF
k_fin = k * (1 + delta)
model.rate_constants.set("CO_adsorption_cus", k_fin)
data = model.get_std_sampled_data(samples=1,
sample_size=sample_steps,
tof_method="integ")
#in finite-difference derivative, change rate constant by plus/minus 2%
delta = 0.02
#relax_steps
relax_steps = 1e6
#sample_steps
sample_steps = 1e7
#relax model
model.do_steps(relax_steps)
atoms = model.get_atoms(geometry=False)
#get rate constant
k = float(model.rate_constants(process).split('=')[1][1:-8])
#get initial TOF
k_ini = k*(1-delta)
model.rate_constants.set("CO_adsorption_cus", k_ini)
data = model.get_std_sampled_data(samples=1,sample_size=sample_steps,tof_method="integ")
tof_ini = float(data.split(' ')[3])
#get final TOF
k_fin = k*(1+delta)
model.rate_constants.set("CO_adsorption_cus", k_fin)
data = model.get_std_sampled_data(samples=1,sample_size=sample_steps,tof_method="integ")
tof_fin = float(data.split(' ')[3])
delta_TOF = tof_fin - tof_ini
delta_k = k_fin - k_ini
