A class which calculates the kinetic energy, potential, and stress with Xie-Wang-Morales (XWM) KEDF. See Xu Q, Wang Y, Ma Y. Physical Review B, 2019, 100(20): 205132. More...

#include <kedf_xwm.h>

Collaboration diagram for KEDF_XWM:

Public Member Functions
	KEDF_XWM ()

	~KEDF_XWM ()

void	set_para (double dV, double rho_ref, double kappa, double nelec, double tf_weight, double vw_weight, ModulePW::PW_Basis *pw_rho)
	Set the parameters of XWM KEDF, and initialize kernel.

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

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

void	tau_xwm (const double const prho, ModulePW::PW_Basis pw_rho, double rtau_xwm)
	Get the kinetic energy of XWM KEDF, and add it onto rtau_xwm.

void	xwm_potential (const double const prho, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential)
	Get the potential of XWM KEDF, and add it into rpotential, and the XWM energy is stored in this->xwm_energy.

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

Public Attributes
double	xwm_energy = 0.

ModuleBase::matrix	stress

Private Member Functions
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	rho0_ = 0.

double	rho_ref_ = 0.

double	kf_ = 0.

double	tkf_ = 0.

double	kappa_ = 0.

double	c_kernel = std::pow(ModuleBase::PI, 4./3.) / std::pow(3., 1. / 3.) * 2.

double	c_0 = 0.

double	c_1 = 0.

double	c_2 = 0.

double	kappa_5_6 = 0.

double	kappa_11_6 = 0.

double	kappa_1_6 = 0.

std::vector< double >	kernel1_ = {}

std::vector< double >	kernel2_ = {}

Detailed Description

A class which calculates the kinetic energy, potential, and stress with Xie-Wang-Morales (XWM) KEDF. See Xu Q, Wang Y, Ma Y. Physical Review B, 2019, 100(20): 205132.

Author: sunliang on 2025-01

Constructor & Destructor Documentation

◆ KEDF_XWM()

KEDF_XWM::KEDF_XWM ( )

inline

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◆ ~KEDF_XWM()

KEDF_XWM::~KEDF_XWM ( )

inline

Member Function Documentation

◆ fill_kernel()

void KEDF_XWM::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_XWM::get_energy	(	const double const	prho,
		ModulePW::PW_Basis *	pw_rho
	)

Get the energy of XWM KEDF.

Parameters

prho	charge density
pw_rho	pw basis

Returns: the energy of XWM KEDF

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◆ get_energy_density()

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

Get the energy density of XWM KEDF.

Parameters

prho	charge density
is	spin index
ir	grid index
pw_rho	pw basis

Returns: the energy density of XWM KEDF

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◆ get_stress()

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

Get the stress of XWM 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_XWM::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
[in]	kernel	W(r-r')
[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_XWM::set_para	(	double	dV,
		double	rho_ref,
		double	kappa,
		double	nelec,
		double	tf_weight,
		double	vw_weight,
		ModulePW::PW_Basis *	pw_rho
	)

Set the parameters of XWM KEDF, and initialize kernel.

Parameters

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

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◆ tau_xwm()

void KEDF_XWM::tau_xwm	(	const double const	prho,
		ModulePW::PW_Basis *	pw_rho,
		double *	rtau_xwm
	)

Get the kinetic energy of XWM KEDF, and add it onto rtau_xwm.

Parameters

prho	charge density
pw_rho	pw basis
rtau_xwm	rtau_xwm => rtau_xwm + tau_xwm

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◆ xwm_potential()

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

Get the potential of XWM KEDF, and add it into rpotential, and the XWM energy is stored in this->xwm_energy.

Parameters

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

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Member Data Documentation

◆ c_0

double KEDF_XWM::c_0 = 0.

private

◆ c_1

double KEDF_XWM::c_1 = 0.

private

◆ c_2

double KEDF_XWM::c_2 = 0.

private

◆ c_kernel

double KEDF_XWM::c_kernel = std::pow(ModuleBase::PI, 4./3.) / std::pow(3., 1. / 3.) * 2.

private

◆ dV_

double KEDF_XWM::dV_ = 0.

private

◆ kappa_

double KEDF_XWM::kappa_ = 0.

private

◆ kappa_11_6

double KEDF_XWM::kappa_11_6 = 0.

private

◆ kappa_1_6

double KEDF_XWM::kappa_1_6 = 0.

private

◆ kappa_5_6

double KEDF_XWM::kappa_5_6 = 0.

private

◆ kernel1_

std::vector<double> KEDF_XWM::kernel1_ = {}

private

◆ kernel2_

std::vector<double> KEDF_XWM::kernel2_ = {}

private

◆ kf_

double KEDF_XWM::kf_ = 0.

private

◆ rho0_

double KEDF_XWM::rho0_ = 0.

private

◆ rho_ref_

double KEDF_XWM::rho_ref_ = 0.

private

◆ stress

ModuleBase::matrix KEDF_XWM::stress

◆ tkf_

double KEDF_XWM::tkf_ = 0.

private

◆ xwm_energy

double KEDF_XWM::xwm_energy = 0.

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

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

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ KEDF_XWM()

◆ ~KEDF_XWM()

Member Function Documentation

◆ fill_kernel()

◆ get_energy()

◆ get_energy_density()

◆ get_stress()

◆ multi_kernel()

◆ set_para()

◆ tau_xwm()

◆ xwm_potential()

Member Data Documentation

◆ c_0

◆ c_1

◆ c_2

◆ c_kernel

◆ dV_

◆ kappa_

◆ kappa_11_6

◆ kappa_1_6

◆ kappa_5_6

◆ kernel1_

◆ kernel2_

◆ kf_

◆ rho0_

◆ rho_ref_

◆ stress

◆ tkf_

◆ xwm_energy