Climbing image NEB#

Climbing image (CI) nudged elastic band implementation from https://doi.org/10.1063/1.1329672

class autode.neb.ci.CINEB(*args: Any, **kwargs: Any)#

__init__(*args: Any, **kwargs: Any)#

Nudged elastic band (NEB)

Warning: The initial/final species or those in a species list must have the same atom ordering.

class autode.neb.ci.CImage(image: Image)#

__init__(image: Image)#: Construct a climbing image from a non-climbing one

get_force(im_l: Image, im_r: Image) → ndarray#

Compute F_m

class autode.neb.ci.CImages(images: Images, wait_iterations: int = 4, init_k: ForceConstant | None = None)#

__init__(images: Images, wait_iterations: int = 4, init_k: ForceConstant | None = None)#

Initialise a set of images

Parameters:

wait_iterations (int) – Number of iterations to wait before turning on the climbing image
init_k – Initial force constant. Must be defined if the images are empty

Climbing image NEB