struct CPMDCResult

Overview

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

#include 

struct CPMDCResult {
    // fields

    int ok;
    double energy_h;
    char message[512];
};

Detailed Documentation

Result returned by energy / gradient / forces entry points.

Fields

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.