Changeset e9fa721 for tests/Python

Timestamp:

Nov 7, 2017, 7:39:45 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

971b2f

Parents:

19f59c

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:39:45)

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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