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Make IRC forward/reverse direction choice deterministic #15

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Jan 6, 2023
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Make IRC forward/reverse direction choice deterministic #15

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2 changes: 2 additions & 0 deletions sella/optimize/irc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -77,6 +77,8 @@ def irun(self, fmax=0.05, fmax_inner=0.01, steps=None, direction='forward'):
Hw = self.H0 / np.outer(self.sqrtm, self.sqrtm)
_, vecs = eigh(Hw)
self.v0ts = self.dx * vecs[:, 0] / self.sqrtm
if self.v0ts[np.nonzero(self.v0ts)[0][0]] < 0:
self.v0ts *= -1 #force v0ts to be the direction where the first non-zero component is positive
self.pescurr = self.pes.curr.copy()
self.peslast = self.pes.last.copy()
else:
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