struct CPMDCMultiStateEnergies

Overview

Flattened CAS22-class multi-state catalog (ener_c + ener_d). More…

#include 

struct CPMDCMultiStateEnergies {
    // fields

    int valid;
    size_t count;
    double values[64];
};

Detailed Documentation

Flattened CAS22-class multi-state catalog (ener_c + ener_d).

Layout is backend-defined; count is the number of doubles copied into values (caller provides capacity). Returns -1 when no snapshot.

Fields

int valid

Non-zero when the snapshot was written.

size_t count

Number of doubles copied into values.

double values[64]

ener_c and ener_d values, Hartree.