struct CPMDCChargeIntegrals

Overview

OpenCPMD chrg_t density integrals (post-SCF module state). More…

#include 

struct CPMDCChargeIntegrals {
    // fields

    int valid;
    double csumg;
    double csumr;
    double csums;
    double csumsabs;
};

Detailed Documentation

OpenCPMD chrg_t density integrals (post-SCF module state).

Fields

int valid

Non-zero when the snapshot was written.

double csumg

csumg from OpenCPMD chrg, electrons.

double csumr

csumr from OpenCPMD chrg, electrons.

double csums

csums from OpenCPMD chrg, electrons.

double csumsabs

csumsabs from OpenCPMD chrg, electrons.