def __init__(self):
RBSystem.__init__(self)
NEBparams = self.params.double_ended_connect.local_connect_params.NEBparams
self.params.double_ended_connect.local_connect_params.NEBparams.distance = self.aasystem.neb_distance
NEBparams.max_images = 200
NEBparams.image_density = 10.
NEBparams.iter_density = 6
NEBparams.quenchRoutine = fire
del NEBparams.NEBquenchParams["maxErise"]
NEBparams.NEBquenchParams["maxstep"] = 0.01
fts = self.params.double_ended_connect.local_connect_params.tsSearchParams
fts["iprint"] = 1
fts["nsteps"] = 3000
fts["nsteps_tangent1"] = 3
fts["nsteps_tangent2"] = 30
fts["tol"] = 1e-3
fts["lowestEigenvectorQuenchParams"]["nsteps"] = 200
fts["lowestEigenvectorQuenchParams"]["tol"] = 0.002
fts["lowestEigenvectorQuenchParams"]["iprint"] = -1
self.params.structural_quench_params["tol"] = 1e-7
self.params.structural_quench_params["nsteps"] = 1e7
def __init__(self):
RBSystem.__init__(self)
NEBparams = self.params.double_ended_connect.local_connect_params.NEBparams
self.params.double_ended_connect.local_connect_params.NEBparams.distance=self.aasystem.neb_distance
NEBparams.max_images=200
NEBparams.image_density=10.
NEBparams.iter_density=6
NEBparams.quenchRoutine = fire
del NEBparams.NEBquenchParams["maxErise"]
NEBparams.NEBquenchParams["maxstep"]=0.01
fts = self.params.double_ended_connect.local_connect_params.tsSearchParams
fts["iprint"] = 1
fts["nsteps"] = 3000
fts["nsteps_tangent1"] = 3
fts["nsteps_tangent2"] = 30
fts["tol"]=1e-3
fts["lowestEigenvectorQuenchParams"]["nsteps"]=200
fts["lowestEigenvectorQuenchParams"]["tol"]=0.002
fts["lowestEigenvectorQuenchParams"]["iprint"]=-1
self.params.structural_quench_params["tol"] = 1e-7
self.params.structural_quench_params["nsteps"] = 1e7
def __init__(self):
RBSystem.__init__(self)
def __init__(self):
RBSystem.__init__(self)
