pele.transition_states.NEB.tangent

NEB.tangent(central, left, right, gleft, gright)

New uphill tangent formulation

The method was described in “Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points” Graeme Henkelman and Hannes Jonsson J. Chem. Phys 113 (22), 9978 (2000)

Parameters :

central : float

central image energy

left : float

left image energy

right : float

right image energy

gleft : np.array

gradient to left image (x_0 - x_left)

gright : np.array

gradient to right image (x_0 - x_right)