struct CPMDCResult¶

Overview¶

Result returned by energy / gradient / forces entry points. More…

#include <cpmd_c_abi.h>
 
struct CPMDCResult {
    // fields
 
    int ok;
    double energy_h;
    char message[512];
};

Result returned by energy / gradient / forces entry points.

int ok

Non-zero when the calculation succeeds.

double energy_h

Total energy in Hartree (CPMD native a.u. energy).

char message[512]

Null-terminated status or error message.