struct CPMDCEnergyComponents

Overview

In-process snapshot of OpenCPMD ener_com scalars (Hartree a.u.). More…

#include 

struct CPMDCEnergyComponents {
    // fields

    int valid;
    double etot;
    double ekin;
    double epseu;
    double enl;
    double eht;
    double ehep;
    double ehee;
    double ehii;
    double exc;
    double vxc;
    double egc;
    double esr;
    double eeig;
    double eband;
    double entropy;
    double eself;
    double ecnstr;
    double amu;
    double ebogo;
    double eext;
    double etddft;
    double ehsic;
    double erestr;
    double eefield;
};

Detailed Documentation

In-process snapshot of OpenCPMD ener_com scalars (Hartree a.u.).

Filled after a successful embed SCF (wfopts) or reference PEF evaluation. Hosts read this via cpmdc_last_energy_components() without parsing CLI ENERGY files or opening a network socket. Field names mirror ener_com_t in OpenCPMD ener.mod.F90. Zero fields are valid (not set for that run).

Fields

int valid

Non-zero when the snapshot was written by a successful evaluation.

double etot

etot, Hartree.

double ekin

ekin, Hartree.

double epseu

epseu, Hartree.

double enl

enl, Hartree.

double eht

eht, Hartree.

double ehep

ehep, Hartree.

double ehee

ehee, Hartree.

double ehii

ehii, Hartree.

double exc

exc, Hartree.

double vxc

vxc, Hartree.

double egc

egc, Hartree.

double esr

esr, Hartree.

double eeig

eeig, Hartree.

double eband

eband, Hartree.

double entropy

entropy, Hartree.

double eself

eself, Hartree.

double ecnstr

ecnstr, Hartree.

double amu

amu, Hartree.

double ebogo

ebogo, Hartree.

double eext

eext, Hartree.

double etddft

etddft, Hartree.

double ehsic

ehsic, Hartree.

double erestr

erestr, Hartree.

double eefield

eefield, Hartree.