Changeset d40189 for src/Dynamics/OutputEnergies.hpp

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

61cc0f

Parents:

cbbb6a

git-author:

Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

• added force and momentum calculation.
• TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
• DOCU: Adapted userguide for changed action.

File:

• src/Dynamics/OutputEnergies.hpp (moved) (moved from src/Dynamics/OutputTemperature.hpp ) (3 diffs)

src/Dynamics/OutputEnergies.hpp

@@ -1 +1 @@
 /*
- * OutputTemperature.hpp
+ * OutputEnergies.hpp
  *
  *  Created on: Feb 23, 2011
@@ -17 +17 @@
 
 template <class T>
-class OutputTemperature
+class OutputEnergies
 {
 public:
-  OutputTemperature(AtomSetMixin<T> &_atoms) :
+  OutputEnergies(AtomSetMixin<T> &_atoms) :
     atoms(_atoms)
   {}
-  ~OutputTemperature()
+  ~OutputEnergies()
   {}
 
@@ -37 +37 @@
   {
     double temperature;
+    Vector force, abs_force;
+    Vector momentum, abs_momentum;
     // test stream
     if (output == NULL)
       return false;
     else
-      *output << "# Step Temperature [K] Temperature [a.u.]" << endl;
+      *output << "# Step"
+        << "\tTemperature [K]"
+        << "\tTemperature [a.u.]"
+        << "\tMomentum"
+        << "\tAbolute Momentum"
+        << "\tForce"
+        << "\tAbsolute Force"
+        << endl;
     for (int step=startstep;step < endstep; step++) { // loop over all time steps
       temperature = atoms.totalTemperatureAtStep(step);
-      *output << step << "\t" << temperature*AtomicEnergyToKelvin << "\t" << temperature << endl;
+      momentum = atoms.totalMomentumAtStep(step);
+      force = atoms.totalForceAtStep(step);
+      abs_momentum = atoms.totalAbsoluteMomentumAtStep(step);
+      abs_force = atoms.totalAbsoluteForceAtStep(step);
+      *output << step
+          << "\t" << temperature*AtomicEnergyToKelvin
+          << "\t" << temperature
+          << "\t" << momentum.Norm()
+          << "\t" << abs_momentum.Norm()
+          << "\t" << force.Norm()
+          << "\t" << abs_force.Norm()
+          << endl;
     }
     return true;