#include <fp_energy.h>

Collaboration diagram for elecstate::fenergy:

Public Member Functions
double	calculate_etot ()
	ion-electron interaction energy contributed by local pp, used in OFDFT

double	calculate_harris ()
	calculate etot_harris

void	clear_all ()
	set all energies to zero

void	print_all () const
	print all energies

Public Attributes
double	etot = 0.0
	the total free energy

double	etot_old = 0.0
	old total free energy

double	etot_delta = 0.0

double	eband = 0.0
	the band energy

double	deband = 0.0
	correction for variational energy

double	etxc = 0.0
	E_xc[n(r)] exchange and correlation energy.

double	etxcc = 0.0
	the nlcc exchange and correlation

double	vtxc = 0.0
	v_xc(r) = \frac{\delta E_xc}{\delta n} exchange and correlation potential

double	ewald_energy = 0.0
	Ewald energy (ion-ion)

double	hartree_energy = 0.0
	Hartree energy (electron-electron)

double	demet = 0.0
	correction for metals or entropy (-TS)

double	descf = 0.0
	correction by the difference of rho

double	exx = 0.0
	the exact exchange energy.

double	efield = 0.0
	dipole potential in surface calculations

double	gatefield = 0.0
	correction energy for gatefield

double	evdw = 0.0
	the vdw energy

double	etot_harris = 0.0
	total energy of harris functional

double	deband_harris = 0.0
	correction for harris energy

double	esol_el = 0.0
	the implicit solvation energy Ael

double	esol_cav = 0.0
	the implicit solvation energy Acav

double	edftu = 0.0
	DFT+U energy.

double	edeepks_scf = 0.0

double	edeepks_delta = 0.0
	DeePKS energy difference.

double	escon = 0.0
	DeePKS energy.

double	ekinetic = 0.0

double	e_local_pp = 0.0
	kinetic energy, used in OFDFT

Member Function Documentation

◆ calculate_etot()

double fenergy::calculate_etot ( )

ion-electron interaction energy contributed by local pp, used in OFDFT

calculate etot

Here is the caller graph for this function:

◆ calculate_harris()

double fenergy::calculate_harris ( )

calculate etot_harris

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◆ clear_all()

void fenergy::clear_all ( )

set all energies to zero

◆ print_all()

void fenergy::print_all ( ) const

print all energies

Member Data Documentation

◆ deband

double elecstate::fenergy::deband = 0.0

correction for variational energy

◆ deband_harris

double elecstate::fenergy::deband_harris = 0.0

correction for harris energy

◆ demet

double elecstate::fenergy::demet = 0.0

correction for metals or entropy (-TS)

◆ descf

double elecstate::fenergy::descf = 0.0

correction by the difference of rho

◆ e_local_pp

double elecstate::fenergy::e_local_pp = 0.0

kinetic energy, used in OFDFT

◆ eband

double elecstate::fenergy::eband = 0.0

the band energy

◆ edeepks_delta

double elecstate::fenergy::edeepks_delta = 0.0

DeePKS energy difference.

◆ edeepks_scf

double elecstate::fenergy::edeepks_scf = 0.0

◆ edftu

double elecstate::fenergy::edftu = 0.0

DFT+U energy.

◆ efield

double elecstate::fenergy::efield = 0.0

dipole potential in surface calculations

◆ ekinetic

double elecstate::fenergy::ekinetic = 0.0

◆ escon

double elecstate::fenergy::escon = 0.0

DeePKS energy.

spin constraint energy

◆ esol_cav

double elecstate::fenergy::esol_cav = 0.0

the implicit solvation energy Acav

◆ esol_el

double elecstate::fenergy::esol_el = 0.0

the implicit solvation energy Ael

◆ etot

double elecstate::fenergy::etot = 0.0

the total free energy

◆ etot_delta

double elecstate::fenergy::etot_delta = 0.0

◆ etot_harris

double elecstate::fenergy::etot_harris = 0.0

total energy of harris functional

◆ etot_old

double elecstate::fenergy::etot_old = 0.0

old total free energy

◆ etxc

double elecstate::fenergy::etxc = 0.0

E_xc[n(r)] exchange and correlation energy.

◆ etxcc

double elecstate::fenergy::etxcc = 0.0

the nlcc exchange and correlation

◆ evdw

double elecstate::fenergy::evdw = 0.0

the vdw energy

◆ ewald_energy

double elecstate::fenergy::ewald_energy = 0.0

Ewald energy (ion-ion)

◆ exx

double elecstate::fenergy::exx = 0.0

the exact exchange energy.

◆ gatefield

double elecstate::fenergy::gatefield = 0.0

correction energy for gatefield

◆ hartree_energy

double elecstate::fenergy::hartree_energy = 0.0

Hartree energy (electron-electron)

◆ vtxc

double elecstate::fenergy::vtxc = 0.0

v_xc(r) = \frac{\delta E_xc}{\delta n} exchange and correlation potential

The documentation for this struct was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/fp_energy.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/fp_energy.cpp

Public Member Functions

Public Attributes