Timestamp:
Nov 12, 2017, 8:40:42 AM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
ForceAnnealing_with_BondGraph_continued_betteresults
Children:
d34446
Parents:
8f50b4
git-author:
Frederik Heber <frederik.heber@…> (06/13/17 22:46:53)
git-committer:
Frederik Heber <frederik.heber@…> (11/12/17 08:40:42)
Message:

ForceAnnealing now uses BondVectors to optimize the structure from the perspective of the bond.

  • we calculate the atomic force projected onto each bond (including weights because the bond vectors form a generating system not a basis).
  • then we go through each bond and shift its leftatom and rightatom including its BFS neighbors by a PositionUpdate.
  • Gradient is printed with magnitude.
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