JDFTx  1.0.0
IonDynamics Struct Reference

Public Member Functions

 IonDynamics (Everything &e)
 
void step (const IonicGradient &, const double &)
 
void velocitiesInit ()
 
double computeAcceleration (IonicGradient &)
 Write acceleration into accel in cartesian coordinates and return relevant energy.
 
void computeMomentum ()
 Calculate totalMomentum and totalMomentumNorm.
 
void computePressure ()
 Updates pressure.
 
void computeKineticEnergy ()
 Updates kineticEnergy
 
bool report (double t)
 
void run ()
 Run the simulation.
 

Public Attributes

Everythinge
 
double initialPotentialEnergy
 
double kineticEnergy
 
double potentialEnergy
 
double pressure
 
double totalMomentumNorm
 
double totalMass
 
int numberOfAtoms
 
vector3 totalMomentum
 
IonicMinimizer imin
 

The documentation for this struct was generated from the following file: