struct rgpot::MorseConfig

Overview

Parameters for the shifted Morse potential. More…

#include <MorsePot.hpp>
 
struct MorseConfig {
    // fields
 
    double De = 0.7102;
    double a = 1.6047;
    double re = 2.8970;
    double cutoff = 9.5;
    double switch_width = 0.0;
};

Detailed Documentation

Parameters for the shifted Morse potential.

Plain aggregate with inline defaults (platinum): construct with designated initializers.

Fields

double De = 0.7102

Well depth (eV).

double a = 1.6047

Range parameter (1/Angstrom).

double re = 2.8970

Equilibrium pair distance (Angstrom).

double cutoff = 9.5

Truncation distance (Angstrom).

double switch_width = 0.0

Width (Angstrom) of the C^2 quintic switch (PairSwitch.hpp) that takes each pair term to zero over [cutoff - switch_width, cutoff]. 0 keeps the shifted truncation, whose force jumps at the cutoff.