struct CPMDCMDTrajectoryRow

Overview

One ENERGY-file-equivalent trajectory row (Hartree). More…

#include 

struct CPMDCMDTrajectoryRow {
    // fields

    int valid;
    size_t count;
    double values[32];
};

Detailed Documentation

One ENERGY-file-equivalent trajectory row (Hartree).

Layout (count >= 12 after a successful eval): [0] etot [1] ekin [2] epseu [3] enl [4] eht [5] exc [6] ehep [7] ehee [8] ehii [9] esr [10] eself [11] EKINC (fictitious electronic KE; 0 for BO/SCF-only wfopt, filled in MD)

Fields

int valid

Non-zero when the snapshot was written.

size_t count

Number of doubles copied into values.

double values[32]

Trajectory terms in the order given above, Hartree.