struct rgpot::QuinticSwitch¶

Overview¶

struct QuinticSwitch {
    // structs
 
    struct Value;
 
    // fields
 
    double r_on {0.0};
    double inv_width {0.0};
 
    // methods
 
    static QuinticSwitch endingAt(double cutoff, double width);
    Value operator()(double r) const;
};

Detailed Documentation¶

Fields¶

double r_on {0.0}

Where the switch starts (Angstrom).

double inv_width {0.0}

1 / (cutoff - r_on).

Methods¶

static QuinticSwitch endingAt(double cutoff, double width)

Switch over the last width Angstrom below cutoff. Throws std::invalid_argument unless 0 < width <= cutoff.