KEDF_LKT Class Reference

A class which calculates the kinetic energy, potential, and stress with Luo-Karasiev-Trickey (LKT) KEDF. See Luo K, Karasiev V V, Trickey S B. Physical Review B, 2018, 98(4): 041111. More...

#include <kedf_lkt.h>

Collaboration diagram for KEDF_LKT:

Public Member Functions
	KEDF_LKT ()
	~KEDF_LKT ()
void	set_para (double dV, double lkt_a)
double	get_energy (const double *const *prho, ModulePW::PW_Basis *pw_rho)
	Get the energy of LKT KEDF.
double	get_energy_density (const double *const *prho, int is, int ir, ModulePW::PW_Basis *pw_rho)
	Get the energy density of LKT KEDF.
void	tau_lkt (const double *const *prho, ModulePW::PW_Basis *pw_rho, double *rtau_lkt)
void	lkt_potential (const double *const *prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential)
	Get the potential of LKT KEDF, and add it into rpotential, and the LKT energy will be calculated and stored in this->lkt_energy.
void	get_stress (const double *const *prho, ModulePW::PW_Basis *pw_rho)
	Get the stress of LKT KEDF, and store it into this->stress.

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

Private Member Functions
void	nabla (const double *pinput, ModulePW::PW_Basis *pw_rho, double **routput)
	Caculate routput = nabla(pinput)
void	divergence (const double *const *pinput, ModulePW::PW_Basis *pw_rho, double *routput)
	Caculate routput = nabla dot pinput.
void	get_as (const double *prho, const double *const *pnabla_rho, const int nrxx, double *as)
	Caculate as = lkt_a * s, s = c_s * |\nabla \rho|/\rho^{4/3}.

Private Attributes
double	dV_ = 0.
const double	c_tf_
const double	s_coef_ = 1.0 / (2. * std::pow(3 * std::pow(M_PI, 2.0), 1.0 / 3.0))
double	lkt_a_ = 1.3

Detailed Description

A class which calculates the kinetic energy, potential, and stress with Luo-Karasiev-Trickey (LKT) KEDF. See Luo K, Karasiev V V, Trickey S B. Physical Review B, 2018, 98(4): 041111.

Author

sunliang on 2023-04-28

Constructor & Destructor Documentation

KEDF_LKT()

KEDF_LKT::KEDF_LKT ( )

inline

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~KEDF_LKT()

KEDF_LKT::~KEDF_LKT ( )

inline

Member Function Documentation

divergence()

void KEDF_LKT::divergence ( const double *const *  pinput, ModulePW::PW_Basis *  pw_rho, double *  routput  )

private

Caculate routput = nabla dot pinput.

Parameters

[in]	pinput
[in]	pw_rho	pw basis
[out]	routput

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get_as()

void KEDF_LKT::get_as ( const double *  prho, const double *const *  pnabla_rho, const int  nrxx, double *  as  )

private

Caculate as = lkt_a * s, s = c_s * |\nabla \rho|/\rho^{4/3}.

Parameters

[in]	prho	charge density
[in]	pnabla_rho	nabla rho
[in]	nrxx	the number of real space grid
[out]	as	lkt_a * s

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get_energy()

double KEDF_LKT::get_energy	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho
	)

Get the energy of LKT KEDF.

Parameters

prho	charge density
pw_rho	pw basis

Returns

the energy of LKT KEDF

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get_energy_density()

double KEDF_LKT::get_energy_density	(	const double *const *	prho,
		int	is,
		int	ir,
		ModulePW::PW_Basis *	pw_rho
	)

Get the energy density of LKT KEDF.

Parameters

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

Returns

the energy density of LKT KEDF

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get_stress()

void KEDF_LKT::get_stress	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho
	)

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

Parameters

prho	charge density
pw_rho	pw basis

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lkt_potential()

void KEDF_LKT::lkt_potential	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		ModuleBase::matrix &	rpotential
	)

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

Parameters

prho	charge density
pw_rho	pw basis
rpotential	rpotential => rpotential + V_{LKT}

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nabla()

void KEDF_LKT::nabla ( const double *  pinput, ModulePW::PW_Basis *  pw_rho, double **  routput  )

private

Caculate routput = nabla(pinput)

Parameters

[in]	pinput
[in]	pw_rho	pw basis
[out]	routput

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set_para()

void KEDF_LKT::set_para	(	double	dV,
		double	lkt_a
	)

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tau_lkt()

void KEDF_LKT::tau_lkt	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		double *	rtau_lkt
	)

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Member Data Documentation

c_tf_

const double KEDF_LKT::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_LKT::dV_ = 0.

private

lkt_a_

double KEDF_LKT::lkt_a_ = 1.3

private

lkt_energy

double KEDF_LKT::lkt_energy = 0.

s_coef_

const double KEDF_LKT::s_coef_ = 1.0 / (2. * std::pow(3 * std::pow(M_PI, 2.0), 1.0 / 3.0))

private

stress

ModuleBase::matrix KEDF_LKT::stress

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