KEDF_TF Class Reference

A class which calculates the kinetic energy, potential, and stress with Thomas-Fermi (TF) KEDF. See Fermi E. Rend. Accad. Naz. Lincei, 1927, 6(602-607): 5. Thomas L H. Cambridge University Press, 1927, 23(5): 542-548. More...

#include <kedf_tf.h>

Collaboration diagram for KEDF_TF:

Public Member Functions
	KEDF_TF ()
	~KEDF_TF ()
void	set_para (int nx, double dV, double tf_weight)
double	get_energy (const double *const *prho)
	Get the energy of TF KEDF,.
double	get_energy_density (const double *const *prho, int is, int ir)
	Get the energy density of TF KEDF.
void	tau_tf (const double *const *prho, double *rtau_tf)
	Get the kinetic energy of TF KEDF, and add it onto rtau_tf.
void	tf_potential (const double *const *prho, ModuleBase::matrix &rpotential)
	Get the potential of TF KEDF, and add it into rpotential, and the TF energy will be calculated and stored in this->tf_energy.
void	get_stress (double cell_vol)
	Get the stress of TF KEDF, and store it into this->stress.

Public Attributes
double	tf_energy = 0.
ModuleBase::matrix	stress

Private Attributes
int	nx_ = 0
double	dV_ = 0.
double	tf_weight_ = 1.
const double	c_tf_

Detailed Description

A class which calculates the kinetic energy, potential, and stress with Thomas-Fermi (TF) KEDF. See Fermi E. Rend. Accad. Naz. Lincei, 1927, 6(602-607): 5. Thomas L H. Cambridge University Press, 1927, 23(5): 542-548.

Author

sunliang on 2022-05

Constructor & Destructor Documentation

KEDF_TF()

KEDF_TF::KEDF_TF ( )

inline

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~KEDF_TF()

KEDF_TF::~KEDF_TF ( )

inline

Member Function Documentation

get_energy()

double KEDF_TF::get_energy

(

const double *const *

prho

)

Get the energy of TF KEDF,.

Parameters

prho	charge density

Returns

the energy of TF KEDF

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get_energy_density()

double KEDF_TF::get_energy_density	(	const double *const *	prho,
		int	is,
		int	ir
	)

Get the energy density of TF KEDF.

Parameters

prho	charge density
is	the index of spin
ir	the index of real space grid

Returns

the energy density of TF KEDF

get_stress()

void KEDF_TF::get_stress

(

double

cell_vol

)

Get the stress of TF KEDF, and store it into this->stress.

Parameters

cell_vol

the volume of cell

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set_para()

void KEDF_TF::set_para	(	int	nx,
		double	dV,
		double	tf_weight
	)

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tau_tf()

void KEDF_TF::tau_tf	(	const double *const *	prho,
		double *	rtau_tf
	)

Get the kinetic energy of TF KEDF, and add it onto rtau_tf.

Parameters

prho	charge density
rtau_tf	rtau_tf => rtau_tf + tau_tf

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tf_potential()

void KEDF_TF::tf_potential	(	const double *const *	prho,
		ModuleBase::matrix &	rpotential
	)

Get the potential of TF KEDF, and add it into rpotential, and the TF energy will be calculated and stored in this->tf_energy.

Parameters

prho	charge density
rpotential	rpotential => rpotential + V_{TF}

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Member Data Documentation

c_tf_

const double KEDF_TF::c_tf_

private

Initial value:

= 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0)
          * 2

dV_

double KEDF_TF::dV_ = 0.

private

nx_

int KEDF_TF::nx_ = 0

private

stress

ModuleBase::matrix KEDF_TF::stress

tf_energy

double KEDF_TF::tf_energy = 0.

tf_weight_

double KEDF_TF::tf_weight_ = 1.

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/kedf_tf.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/kedf_tf.cpp