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Fix infinite loop in BFGS when tr_min_hit is reset on rejected steps #8

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Fix infinite loop in BFGS when tr_min_hit is reset on rejected steps #8

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3 changes: 1 addition & 2 deletions westpy/relaxation.py
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Original file line number Diff line number Diff line change
Expand Up @@ -445,7 +445,7 @@ def _compute_new_position(self):
self.trust_radius = min(self.trust_radius_ini, self.nr_step_length)
#
else:
self.tr_min_hit = 0
pass
else:
# a new bfgs step is done
self.bfgs_iter = self.bfgs_iter + 1
Expand Down Expand Up @@ -637,7 +637,6 @@ def _compute_trust_radius(self):
if self.tr_min_hit == 1:
self._log("history already reset at previous step: stopping")
self.tr_min_hit = 2
exit()
else:
self.tr_min_hit = 1

Expand Down