pele.transition_states.NEB.tangent#
- NEB.tangent(central, left, right, gleft, gright)[source]#
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:
- centralfloat
central image energy
- leftfloat
left image energy
- rightfloat
right image energy
- gleftnp.array
gradient to left image (x_0 - x_left)
- grightnp.array
gradient to right image (x_0 - x_right)