struct CPMDCPropertySnapshot

Overview

PROP-style property snapshot after a successful evaluation. More…

#include 

struct CPMDCPropertySnapshot {
    // fields

    int valid;
    size_t hessian_count;
    double hessian[4096];
    size_t dipole_count;
    double dipole[3];
    size_t polarizability_count;
    double polarizability[9];
};

Detailed Documentation

PROP-style property snapshot after a successful evaluation.

  • dipole[3]: OpenCPMD ddippdipole (a.u.) when linked; PEF zeros

  • polarizability[9]: filled when PROP/aoresponse available; else zeros with count 9

  • hessian[]: nuclear gradient dE/dR packed as [natoms*3] (full Hessian needs dedicated PROP/Hessian run; gradient is always available after force eval)

Fields

int valid

Non-zero when the snapshot was written.

size_t hessian_count

Number of doubles copied into hessian.

double hessian[4096]

Nuclear gradient dE/dR, packed as natoms * 3.

size_t dipole_count

Number of doubles copied into dipole.

double dipole[3]

OpenCPMD ddippdipole in atomic units, or zeros for a reference PEF.

size_t polarizability_count

Number of doubles copied into polarizability.

double polarizability[9]

Polarizability when PROP is available; otherwise zeros.