Source code for pysisyphus.cos.FreeEndNEB

from pysisyphus.cos.AdaptiveNEB import AdaptiveNEB

# [1]
#     Zhu, 2006
#     Original method
# [2]
#     Zhang, 2016
#     FreeEnd Adaptive NEB

[docs] class FreeEndNEB(AdaptiveNEB):
[docs] def __init__(self, *args, fix_first=False, fix_last=False, **kwargs): """Simple Free-End-NEB method. Derived from AdaptiveNEB with disabled adaptation. Only implements Eq. (7) from [2]. For other implementations please see the commit 01bc8812ca6f1cd3645d43e0337d9e3c5fb0ba55. There the other variants are present but I think Eq. (7) in [2] is the simplest & best bet. """ kwargs["adapt"] = False super().__init__(*args, fix_first=fix_first, fix_last=fix_last, **kwargs) assert (not self.fix_first) or (not self.fix_last), \ "FreeEndNEB without moving end-image(s) is useless!"