KEDF_vW Class Reference

A class which calculates the kinetic energy, potential, and stress with von Weizsäcker (vW) KEDF. See Weizsäcker C F. Zeitschrift für Physik, 1935, 96(7): 431-458. More...

#include <kedf_vw.h>

Collaboration diagram for KEDF_vW:

Public Member Functions
	KEDF_vW ()
	~KEDF_vW ()
void	set_para (double dV, double vw_weight)
double	get_energy (double **pphi, ModulePW::PW_Basis *pw_rho)
	Get the energy of vW KEDF.
double	get_energy_density (double **pphi, int is, int ir, ModulePW::PW_Basis *pw_rho)
	Get the energy density of vW KEDF.
void	tau_vw (const double *const *pphi, ModulePW::PW_Basis *pw_rho, double *rtau_vw)
	Get the positive definite energy density of vW KEDF.
void	vw_potential (const double *const *pphi, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential)
	Get the potential of vW KEDF, and add it into rpotential, and the vW energy will be calculated and stored in this->vw_energy V_{vW}(r)=-1/2 * nabla^2 sqrt(rho(r))]/sqrt(rho(r)) NOTE that actually we calculate V_{vW} * 2 * phi = - sign(phi) * nabla^2 sqrt(rho(r) here, as a result, we need rpotential = potential * 2 * phi.
void	get_stress (const double *const *pphi, ModulePW::PW_Basis *pw_rho)
	Get the stress of vW KEDF, and store it into this->stress.

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

Private Member Functions
void	laplacian_phi (const double *const *pphi, double **rLapPhi, ModulePW::PW_Basis *pw_rho)
	Get minus Laplacian phi.

Private Attributes
double	dV_ = 0.
double	vw_weight_ = 1.

Detailed Description

A class which calculates the kinetic energy, potential, and stress with von Weizsäcker (vW) KEDF. See Weizsäcker C F. Zeitschrift für Physik, 1935, 96(7): 431-458.

Author

sunliang on 2022-06

Constructor & Destructor Documentation

KEDF_vW()

KEDF_vW::KEDF_vW ( )

inline

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~KEDF_vW()

KEDF_vW::~KEDF_vW ( )

inline

Member Function Documentation

get_energy()

double KEDF_vW::get_energy	(	double **	pphi,
		ModulePW::PW_Basis *	pw_rho
	)

Get the energy of vW KEDF.

Parameters

pphi	pphi^2 = rho
pw_rho	pw basis

Returns

the energy of vW KEDF

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get_energy_density()

double KEDF_vW::get_energy_density	(	double **	pphi,
		int	is,
		int	ir,
		ModulePW::PW_Basis *	pw_rho
	)

Get the energy density of vW KEDF.

Parameters

pphi	pphi^2 = rho
is	the index of spin
ir	the index of real space grid
pw_rho	pw basis

Returns

the energy density of vW KEDF

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get_stress()

void KEDF_vW::get_stress	(	const double *const *	pphi,
		ModulePW::PW_Basis *	pw_rho
	)

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

Parameters

pphi	pphi^2 = rho
pw_rho	pw_basis

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laplacian_phi()

void KEDF_vW::laplacian_phi ( const double *const *  pphi, double **  rLapPhi, ModulePW::PW_Basis *  pw_rho  )

private

Get minus Laplacian phi.

Parameters

[in]	pphi
[out]	rLapPhi	- Laplacian phi
[in]	pw_rho	pw basis

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set_para()

void KEDF_vW::set_para	(	double	dV,
		double	vw_weight
	)

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tau_vw()

void KEDF_vW::tau_vw	(	const double *const *	pphi,
		ModulePW::PW_Basis *	pw_rho,
		double *	rtau_vw
	)

Get the positive definite energy density of vW KEDF.

Parameters

pphi	sqrt(rho)
pw_rho	pw basis
rtau_vw	rtau_vw => rtau_vw + tau_vw

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vw_potential()

void KEDF_vW::vw_potential	(	const double *const *	pphi,
		ModulePW::PW_Basis *	pw_rho,
		ModuleBase::matrix &	rpotential
	)

Get the potential of vW KEDF, and add it into rpotential, and the vW energy will be calculated and stored in this->vw_energy V_{vW}(r)=-1/2 * nabla^2 sqrt(rho(r))]/sqrt(rho(r)) NOTE that actually we calculate V_{vW} * 2 * phi = - sign(phi) * nabla^2 sqrt(rho(r) here, as a result, we need rpotential = potential * 2 * phi.

Parameters

pphi	pphi^2 = rho
pw_rho	pw basis
rpotential	potential * 2 * phi => potential * 2 * phi + V_{vW} * 2 * phi

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Member Data Documentation

dV_

double KEDF_vW::dV_ = 0.

private

stress

ModuleBase::matrix KEDF_vW::stress

vw_energy

double KEDF_vW::vw_energy = 0.

vw_weight_

double KEDF_vW::vw_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_vw.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/kedf_vw.cpp