Changeset 4b2207 for src/Dynamics/OutputEnergies.hpp

Timestamp:

May 24, 2021, 7:30:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

889067e

Parents:

20fc6f

Message:

FIX: SaveEnergiesAction did not use correct units.

• temperature was off by about 1e-4 due to that.
• kinetic energy lacked factor of 0.5.

File:

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

src/Dynamics/OutputEnergies.hpp

@@ -58 +58 @@
       abs_force = atoms.totalAbsoluteForceAtStep(step);
       *output << step
-          << "\t" << temperature*AtomicEnergyToKelvin
-          << "\t" << temperature
-          << "\t" << momentum.Norm()
-          << "\t" << abs_momentum.Norm()
+          << "\t" << temperature*AtomicMassUnitsAngstroemOverAtomictimeSquaredToHt*AtomicEnergyToKelvin
+          << "\t" << temperature*AtomicMassUnitsAngstroemOverAtomictimeSquaredToHt
+          << "\t" << momentum.Norm()*AtomicMassUnitsAngstroemOverAtomictimeToAtomicMomentum
+          << "\t" << abs_momentum.Norm()*AtomicMassUnitsAngstroemOverAtomictimeToAtomicMomentum
           << "\t" << force.Norm()
           << "\t" << abs_force.Norm()