pele.transition_states._nebdriver#

class pele.transition_states._nebdriver.NEBDriver[source]

class NEBDriver:

driver class for NEB

The NEBDriver wraps calls for NEB from LocalConnect. The driver class is responsible for setting up the initial interpolation and optimizing the band.

Parameters:

potential: the potential object
coords1, coords2array: the structures to connect with the band
kfloat, optional: the elastic band spring constant
max_imagesint: the maximum number of NEB images
image_densityfloat: how many NEB images per unit distance to use.
iter_densityfloat: how many optimization iterations per unit distance to use.
adjustk_freqinteger: frequency to adjust k, set to zero to disable
adjustk_tolfloat: tolerance for adjusting k up or down
adjustk_factorfloat: the multiplicative factor used to adjust k
dnebbool: use DNEB (Doubly-Nudged Elastic Band) rather than NEB
reinterpolateinteger: reinterpolate the path to achieve equidistant spacing every so many steps
reinterpolate_tolfloat: tolerance for reinterpolation, only reinterpolate if relative change in nimages or distance variation are above tolerance
adaptive_nimagesbool: adjust number of images on reinterpolate to match image density
adaptive_niterbool: adjust number of iterations if nimages is adjusted
factorfloat: The number of images is multiplied by this factor. If the number of images is already at it’s maximum, then the number of iterations is multiplied by this factor instead
verboseinteger
interpolatorcallable, optional: the function used to do the path interpolation for the NEB
NEBquenchParamsdict: parameters passed to the minimizer
kwargskeyword options: additional options are passed to the NEB class