Changeset 4b2207 for src/Atom/atom_atominfo.cpp

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/Atom/atom_atominfo.cpp (modified) (1 diff)

src/Atom/atom_atominfo.cpp

@@ -467 +467 @@
 double AtomInfo::getKineticEnergy(const unsigned int _step) const
 {
-  return getMass() * getAtomicVelocityAtStep(_step).NormSquared();
+  return .5 * getMass() * getAtomicVelocityAtStep(_step).NormSquared();
 }