struct gpr::EnergySurfaceOutputInfo

A structure with information used to write the energy surface to a file.

#include <Structures.h>
 
struct EnergySurfaceOutputInfo {
    // fields
 
    std::string out_dir = “output”;
    std::string file_name_R = “position”;
    std::string file_name_E = “energy”;
    std::string file_name_G = “gradient”;
    std::string file_extension = “dat”;
    double offset = 3.;
    double dy = 0.1;
    double dz = 0.1;
    uint8_t debug_level = DEBUG_L0;
};