struct rgpot::ZblPairCoeffs

Overview

Screening and switching coefficients for one ordered pair of species. More…

#include <ZBLPot.hpp>
 
struct ZblPairCoeffs {
    // fields
 
    double d1 = 0.0;
    double d2 = 0.0;
    double d3 = 0.0;
    double d4 = 0.0;
    double zze = 0.0;
    double sw1 = 0.0;
    double sw2 = 0.0;
    double sw3 = 0.0;
    double sw4 = 0.0;
    double sw5 = 0.0;
};

Detailed Documentation

Screening and switching coefficients for one ordered pair of species.

Fields

double d1 = 0.0

Screening exponent 1, scaled by the pair radius.

double d2 = 0.0

Screening exponent 2, scaled by the pair radius.

double d3 = 0.0

Screening exponent 3, scaled by the pair radius.

double d4 = 0.0

Screening exponent 4, scaled by the pair radius.

double zze = 0.0

Z_i Z_j e^2 in eV Angstrom.

double sw1 = 0.0

Quadratic switching coefficient of the force.

double sw2 = 0.0

Cubic switching coefficient of the force.

double sw3 = 0.0

Cubic switching coefficient of the energy.

double sw4 = 0.0

Quartic switching coefficient of the energy.

double sw5 = 0.0

Constant energy offset at the cutoff.