Changeset 7d2364 for tests/CodeChecks

Timestamp:

Jul 20, 2017, 9:38:25 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

58787b

Parents:

f49361

git-author:

Frederik Heber <heber@…> (04/06/17 05:09:37)

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:25)

Message:

ForceAnnealing now uses step width according to Barzilai-Borwein method.

• this is not as good as what MPQC does but as long as Actions don't have an internal state, we cannot do anything better, e.g. a real line-search.
• removed paramater delta from optimize-structure.
• DOCU: Updated entry in user guide and noted Barzilai-Borwein method.
• TESTS: removed deltat from force annealing regression tests.

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