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 | |
Everything & | e |
double | initialPotentialEnergy |
double | kineticEnergy |
double | potentialEnergy |
double | pressure |
double | totalMomentumNorm |
double | totalMass |
int | numberOfAtoms |
vector3 | totalMomentum |
IonicMinimizer | imin |