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HOTFIX: NEB tangent estimation #180

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HOTFIX: NEB tangent estimation #180

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9 changes: 6 additions & 3 deletions pele/transition_states/_NEB.py
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Original file line number Diff line number Diff line change
Expand Up @@ -316,17 +316,20 @@ def tangent(self, central, left, right, gleft, gright):
tright = -gright

# special interpolation treatment for maxima/minima
if (central >= left and central >= right) or (central <= left and central <= right):
if (central > left and central > right) or (central < left and central < right):
if left > right:
t = vmax * tleft + vmin * tright
else:
t = vmin * tleft + vmax * tright
# left is higher, take this one
elif left > right:
t = tleft
# otherwise take right
else:
# right is higher, take this one
elif left < right:
t = tright
# flat section (i.e. all energy levels equal) -> fallback to original NEB tangent
else:
t = tleft / norm(tleft) + tright / norm(tright)

return t / norm(t)

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