Changeset ab7bfa6 for tests

Timestamp:

Jul 20, 2017, 9:38:37 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

57092a

Parents:

539845

git-author:

Frederik Heber <frederik.heber@…> (05/30/17 20:31:38)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:37)

Message:

ForceAnnealing converts atomic forces to bond forces and optimize these.

• the initial idea was using the bond graph (i.e. pushing also the adjacent atoms in order not to ruin the distance to them). However, this falls short when bonds need to be shortened - we update each bond partner twice.
• Therefore, we convert the atomic force to a force per bond via an SVD and shift then both bond partners (and adjacent neighbors) at the same time.

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