struct RgpotXtbConfig¶

Overview¶

struct RgpotXtbConfig {
    // fields
 
    int method;
    double accuracy;
    double electronic_temperature;
    int max_iterations;
    double charge;
    int uhf;
};

Detailed Documentation¶

Fields¶

int method

RGPOT_XTB_METHOD_*

double electronic_temperature

Kelvin