A class which calculates the kinetic energy, potential, and stress with extended Wang-Teter (ext-WT) KEDF. See Sun L, Chen M. Physical Review B, 2026, 113(16): L161107. More...

#include <kedf_extwt.h>

Collaboration diagram for KEDF_ExtWT:

Public Member Functions
	KEDF_ExtWT ()

	~KEDF_ExtWT ()

void	set_para (double dV, double alpha, double beta, double nelec, double tf_weight, double vw_weight, double of_extwt_kappa, ModulePW::PW_Basis *pw_rho)
	Set the parameters of ext-WT KEDF, and initialize kernel.

void	update_rho0 (const double const prho, ModulePW::PW_Basis *pw_rho)

void	cal_kernel (double tf_weight, double vw_weight, double rho0, ModulePW::PW_Basis *pw_rho)

void	update_dkernel_deta (const double &vw_weight, ModulePW::PW_Basis *pw_rho)
	Fill the dkernel_deta (this->dkernel_deta_)

double	get_energy (const double const prho, ModulePW::PW_Basis *pw_rho)
	Get the energy of ext-WT KEDF.

double	get_energy_density (const double const prho, int is, int ir, ModulePW::PW_Basis *pw_rho)
	Get the energy density of ext-WT KEDF.

void	tau_extwt (const double const prho, ModulePW::PW_Basis pw_rho, double rtau_extwt)
	Get the kinetic energy of ext-WT KEDF, and add it onto rtau_extwt.

void	extwt_potential (const double const prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential)
	Get the potential of ext-WT KEDF, and add it into rpotential, and the ext-WT energy will be calculated and stored in this->extwt_energy r)\rho^{\alpha}(r') dr'}] \f].

void	get_stress (const double const prho, ModulePW::PW_Basis *pw_rho, double vw_weight)
	Get the stress of ext-WT KEDF, and store it into this->stress.

Public Attributes
double	extwt_energy = 0.

ModuleBase::matrix	stress

double	rho0_ = 0.

Private Member Functions
double	extwt_kernel (double eta, double tf_weight, double vw_weight)
	Calculate the WT kernel according to Lindhard response function.

double	diff_linhard (double eta, double vw_weight)
	The derivative of the WT kernel.

void	multi_kernel (const double const prho, const double kernel, double rkernel_rho, double exponent, ModulePW::PW_Basis pw_rho)
	Calculate \int{W(r-r')rho^{exponent}(r') dr'}.

void	fill_kernel (double tf_weight, double vw_weight, ModulePW::PW_Basis *pw_rho)
	Fill the kernel (this->kernel_)

Private Attributes
double	dV_ = 0.

double	kf_ = 0.

double	tkf_ = 0.

double	alpha_ = 5. / 6.

double	beta_ = 5. / 6.

const double	c_tf_

double	wt_coef_ = 0.

double *	kernel_ = nullptr

double *	dkernel_deta_ = nullptr

double	sum_rho_kappa_ = 0.

double	sum_rho_kappa_plus_one_ = 0.

double	kappa_ = 1.0 / (2.0 * std::pow(4./3., 1./3.) - 1.0)

Detailed Description

A class which calculates the kinetic energy, potential, and stress with extended Wang-Teter (ext-WT) KEDF. See Sun L, Chen M. Physical Review B, 2026, 113(16): L161107.

Author: sunliang on 2026-04

Constructor & Destructor Documentation

◆ KEDF_ExtWT()

KEDF_ExtWT::KEDF_ExtWT ( )

inline

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◆ ~KEDF_ExtWT()

KEDF_ExtWT::~KEDF_ExtWT ( )

inline

Member Function Documentation

◆ cal_kernel()

void KEDF_ExtWT::cal_kernel	(	double	tf_weight,
		double	vw_weight,
		double	rho0,
		ModulePW::PW_Basis *	pw_rho
	)

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◆ diff_linhard()

double KEDF_ExtWT::diff_linhard	(	double	eta,
		double	vw_weight
	)

private

The derivative of the WT kernel.

Parameters

eta	k / (2 * kF)
vw_weight

Returns: d W(eta)/d eta

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◆ extwt_kernel()

double KEDF_ExtWT::extwt_kernel	(	double	eta,
		double	tf_weight,
		double	vw_weight
	)

private

Calculate the WT kernel according to Lindhard response function.

Parameters

eta	k / (2 * kF)
tf_weight
vw_weight

Returns: W(eta)

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◆ extwt_potential()

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

Get the potential of ext-WT KEDF, and add it into rpotential, and the ext-WT energy will be calculated and stored in this->extwt_energy r)\rho^{\alpha}(r') dr'}] \f].

Parameters

prho	charge density
pw_rho	pw basis
rpotential	rpotential => rpotential * 2 * phi + V_{extWT} * 2 * phi

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◆ fill_kernel()

void KEDF_ExtWT::fill_kernel	(	double	tf_weight,
		double	vw_weight,
		ModulePW::PW_Basis *	pw_rho
	)

private

Fill the kernel (this->kernel_)

Parameters

tf_weight
vw_weight
pw_rho	pw_basis

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◆ get_energy()

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

Get the energy of ext-WT KEDF.

Parameters

prho	charge density
pw_rho	pw basis

Returns: the energy of ext-WT KEDF

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◆ get_energy_density()

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

Get the energy density of ext-WT 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 ext-WT KEDF

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◆ get_stress()

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

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

Parameters

prho	charge density
pw_rho	pw basis
vw_weight	the weight of vW KEDF

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◆ multi_kernel()

void KEDF_ExtWT::multi_kernel	(	const double const	prho,
		const double *	kernel,
		double **	rkernel_rho,
		double	exponent,
		ModulePW::PW_Basis *	pw_rho
	)

private

Calculate \int{W(r-r')rho^{exponent}(r') dr'}.

Parameters

[in]	prho	charge density
[out]	rkernel_rho	\int{W(r-r')rho^{exponent}(r') dr'}
[in]	exponent	the exponent of rho
[in]	pw_rho	pw_basis

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◆ set_para()

void KEDF_ExtWT::set_para	(	double	dV,
		double	alpha,
		double	beta,
		double	nelec,
		double	tf_weight,
		double	vw_weight,
		double	of_extwt_kappa,
		ModulePW::PW_Basis *	pw_rho
	)

Set the parameters of ext-WT KEDF, and initialize kernel.

Parameters

dV	the volume of one grid point in real space, omega/nxyz
alpha
beta
nelec	the number of electron
tf_weight
vw_weight
of_extwt_kappa
pw_rho	pw_basis

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◆ tau_extwt()

void KEDF_ExtWT::tau_extwt	(	const double const	prho,
		ModulePW::PW_Basis *	pw_rho,
		double *	rtau_extwt
	)

Get the kinetic energy of ext-WT KEDF, and add it onto rtau_extwt.

Parameters

prho	charge density
pw_rho	pw basis
rtau_extwt	rtau_extwt => rtau_extwt + tau_extwt

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◆ update_dkernel_deta()

void KEDF_ExtWT::update_dkernel_deta	(	const double &	vw_weight,
		ModulePW::PW_Basis *	pw_rho
	)

Fill the dkernel_deta (this->dkernel_deta_)

Parameters

alpha
beta
vw_weight
pw_rho	pw_basis

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◆ update_rho0()

void KEDF_ExtWT::update_rho0	(	const double const	prho,
		ModulePW::PW_Basis *	pw_rho
	)

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Member Data Documentation

◆ alpha_

double KEDF_ExtWT::alpha_ = 5. / 6.

private

◆ beta_

double KEDF_ExtWT::beta_ = 5. / 6.

private

◆ c_tf_

const double KEDF_ExtWT::c_tf_

private

Initial value:

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

* 2

◆ dkernel_deta_

double* KEDF_ExtWT::dkernel_deta_ = nullptr

private

◆ dV_

double KEDF_ExtWT::dV_ = 0.

private

◆ extwt_energy

double KEDF_ExtWT::extwt_energy = 0.

◆ kappa_

double KEDF_ExtWT::kappa_ = 1.0 / (2.0 * std::pow(4./3., 1./3.) - 1.0)

private

◆ kernel_

double* KEDF_ExtWT::kernel_ = nullptr

private

◆ kf_

double KEDF_ExtWT::kf_ = 0.

private

◆ rho0_

double KEDF_ExtWT::rho0_ = 0.

◆ stress

ModuleBase::matrix KEDF_ExtWT::stress

◆ sum_rho_kappa_

double KEDF_ExtWT::sum_rho_kappa_ = 0.

private

◆ sum_rho_kappa_plus_one_

double KEDF_ExtWT::sum_rho_kappa_plus_one_ = 0.

private

◆ tkf_

double KEDF_ExtWT::tkf_ = 0.

private

◆ wt_coef_

double KEDF_ExtWT::wt_coef_ = 0.

private

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

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

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ KEDF_ExtWT()

◆ ~KEDF_ExtWT()

Member Function Documentation

◆ cal_kernel()

◆ diff_linhard()

◆ extwt_kernel()

◆ extwt_potential()

◆ fill_kernel()

◆ get_energy()

◆ get_energy_density()

◆ get_stress()

◆ multi_kernel()

◆ set_para()

◆ tau_extwt()

◆ update_dkernel_deta()

◆ update_rho0()

Member Data Documentation

◆ alpha_

◆ beta_

◆ c_tf_

◆ dkernel_deta_

◆ dV_

◆ extwt_energy

◆ kappa_

◆ kernel_

◆ kf_

◆ rho0_

◆ stress

◆ sum_rho_kappa_

◆ sum_rho_kappa_plus_one_

◆ tkf_

◆ wt_coef_