Changeset ccbdf4 for src/Dynamics/ForceAnnealing.hpp

Timestamp:

Aug 2, 2017, 8:25:57 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

c4a725

Parents:

90e540

Message:

tempcommit: BondVectors::getRemnant...() now requires atom's gradient.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (1 diff)

src/Dynamics/ForceAnnealing.hpp

@@ -352 +352 @@
                   boost::cref(bv), boost::ref(projected_forces));
           const Vector RemnantGradient = bv.getRemnantGradientForAtomAtStep(
-              walker, BondVectors, weights, timestep, forcestoring
+              walker, walkerGradient, BondVectors, weights, timestep, forcestoring
           );
           RemnantGradient_per_atom.insert( std::make_pair(walker.getId(), RemnantGradient) );