Changeset 1b64b2f for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

May 8, 2017, 2:04:19 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

7ee4b5

Parents:

485eea

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (05/08/17 14:04:19)

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.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -92 +92 @@
   ForceAnnealing<std::vector<atom *> > optimizer(
       set,
-      params.Deltat.get(),
       true,
       params.steps.get());