Changeset 4b2207

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.

Location:

src

Files:

• Atom/atom_atominfo.cpp (modified) (1 diff)
• Dynamics/OutputEnergies.hpp (modified) (1 diff)
• Helpers/defs.cpp (modified) (1 diff)
• Helpers/defs.hpp (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();
 }
 

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()

src/Helpers/defs.cpp

@@ -48 +48 @@
 const double Units2Electronmass = (AtomicMassUnitsToeV/ElectronMass_eV); //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
 const double Atomictime2Femtoseconds = 0.024188843;     //!< Atomictime in fs
+const double AtomicMassUnitsAngstroemOverAtomictimeSquaredToHt = 0.00015361802; //!< atomicmassunit*(angstrom/atomictime)**2 in hartree
+const double AtomicMassUnitsAngstroemOverAtomictimeToAtomicMomentum = 0.012394274; //!< sqrt(atomicenergy/atomicmassunit*atomictime**2/angstrom**2)
 
 const char* VERSIONSTRING = "v1.0";

src/Helpers/defs.hpp

@@ -27 +27 @@
 extern "C" const double Units2Electronmass; //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
 extern "C" const double Atomictime2Femtoseconds;     //!< Atomictime in fs
+extern "C" const double AtomicMassUnitsAngstroemOverAtomictimeSquaredToHt;     //!< atomicmassunit*(angstrom/atomictime)**2 in hartree
+extern "C" const double AtomicMassUnitsAngstroemOverAtomictimeToAtomicMomentum;     //!< sqrt(atomicenergy/atomicmassunit*atomictime**2/angstrom**2)
 
 extern "C" const char* VERSIONSTRING;