Changeset 322d58 for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

Apr 4, 2018, 4:59:48 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

bca6b6

Parents:

1e49e6

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (04/04/18 16:59:48)

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.
• TESTS: switched off StructureOptimization integration tests as poolworkers crash at the moment, making the tests hang indefinitely.

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());