Timestamp:
Nov 7, 2017, 7:32:48 AM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
ForceAnnealing_with_BondGraph_continued_betteresults
Children:
d9632e
Parents:
1c8a80
git-author:
Frederik Heber <frederik.heber@…> (06/20/17 20:26:12)
git-committer:
Frederik Heber <frederik.heber@…> (11/07/17 07:32:48)
Message:

ForceAnnealing can now be used either atom- or bond-centered.

  • new keyword "use-bondgraph" to use either case.
  • atom is old annealing method, bond graph is new annealing method where the bond neighborhood is shifted as well to anneal to force projected onto the BondVector.
  • In the first step we always use atom-centered annealing where we use the given deltat step width. Afterwards Barzilai-Borwein may then proceed.
  • TESTS: Removed XFAIL from ForceAnnealing regression tests as they work now again.
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