struct rgpot::ForceOut¶

Overview¶

Data structure to store results from force calculations. More…

#include 

struct ForceOut {
    // fields

    double* F;
    double energy;
    double variance;
};

Data structure to store results from force calculations.

double* F

Pointer to the array where forces will be stored.

double energy

Calculated potential energy of the configuration.

double variance

Variance or uncertainty of the calculation.