KEDF_Manager Class Reference

#include <kedf_manager.h>

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Public Member Functions
	KEDF_Manager ()
	~KEDF_Manager ()
void	init (const Input_para &inp, ModulePW::PW_Basis *pw_rho, const double dV, const double nelec)
	[Interface to kedf] Initialize the KEDFs.
void	get_potential (const double *const *prho, const double *const *pphi, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpot)
	[Interface to kedf] Calculated the kinetic potential and plus it to rpot,
double	get_energy ()
	[Interface to kedf] Return the kinetic energy
void	get_energy_density (const double *const *prho, const double *const *pphi, ModulePW::PW_Basis *pw_rho, double **rtau)
	[Interface to kedf] Calculated the kinetic energy density, ONLY SPIN=1 SUPPORTED
void	get_stress (const double omega, const double *const *prho, const double *const *pphi, ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &kinetic_stress_)
	[Interface to kedf] Calculate the stress of kedf
void	record_energy (std::vector< std::string > &titles, std::vector< double > &energies_Ry)
void	generate_ml_target (const double *const *prho, ModulePW::PW_Basis *pw_rho, const double *veff)

Private Attributes
KEDF_LKT *	lkt_ = nullptr
KEDF_TF *	tf_ = nullptr
KEDF_vW *	vw_ = nullptr
KEDF_WT *	wt_ = nullptr
KEDF_XWM *	xwm_ = nullptr
KEDF_ML *	ml_ = nullptr
std::string	of_kinetic_ = "wt"

Constructor & Destructor Documentation

KEDF_Manager()

KEDF_Manager::KEDF_Manager ( )

inline

~KEDF_Manager()

KEDF_Manager::~KEDF_Manager ( )

inline

Member Function Documentation

generate_ml_target()

void KEDF_Manager::generate_ml_target	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		const double *	veff
	)

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get_energy()

double KEDF_Manager::get_energy

(

)

[Interface to kedf] Return the kinetic energy

Returns

kinetic energy

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get_energy_density()

void KEDF_Manager::get_energy_density	(	const double *const *	prho,
		const double *const *	pphi,
		ModulePW::PW_Basis *	pw_rho,
		double **	rtau
	)

[Interface to kedf] Calculated the kinetic energy density, ONLY SPIN=1 SUPPORTED

Parameters

[in]	prho	charge density
[in]	pphi	phi = sqrt(rho)
[in]	pw_rho	pw basis for charge density
[out]	rtau	kinetic energy density

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get_potential()

void KEDF_Manager::get_potential	(	const double *const *	prho,
		const double *const *	pphi,
		ModulePW::PW_Basis *	pw_rho,
		ModuleBase::matrix &	rpot
	)

[Interface to kedf] Calculated the kinetic potential and plus it to rpot,

Parameters

[in]	prho	charge density
[in]	pphi	phi^2 = rho
[in]	pw_rho	pw basis for charge density
[out]	rpot	rpot => (rpot + kietic potential) * 2 * pphi

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get_stress()

void KEDF_Manager::get_stress	(	const double	omega,
		const double *const *	prho,
		const double *const *	pphi,
		ModulePW::PW_Basis *	pw_rho,
		ModuleBase::matrix &	kinetic_stress_
	)

[Interface to kedf] Calculate the stress of kedf

Parameters

[in]	omega	Volume of the unit cell
[in]	prho	charge density
[in]	pphi	phi^2 = rho
[in]	pw_rho	pw basis for charge density
[out]	kinetic_stress_

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init()

void KEDF_Manager::init	(	const Input_para &	inp,
		ModulePW::PW_Basis *	pw_rho,
		const double	dV,
		const double	nelec
	)

[Interface to kedf] Initialize the KEDFs.

Parameters

inp
pw_rho	pw basis for charge density
dV	volume of one grid point in real space
nelec	number of electrons in the unit cell

Thomas-Fermi (TF) KEDF, TF+ KEDF, Want-Teter (WT) KEDF, and XWM KEDF

vW, TF+, WT, XWM, and LKT KEDFs

Wang-Teter KEDF

Xu-Wang-Ma KEDF

LKT KEDF

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record_energy()

void KEDF_Manager::record_energy	(	std::vector< std::string > &	titles,
		std::vector< double > &	energies_Ry
	)

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Member Data Documentation

lkt_

KEDF_LKT* KEDF_Manager::lkt_ = nullptr

private

ml_

KEDF_ML* KEDF_Manager::ml_ = nullptr

private

of_kinetic_

std::string KEDF_Manager::of_kinetic_ = "wt"

private

tf_

KEDF_TF* KEDF_Manager::tf_ = nullptr

private

vw_

KEDF_vW* KEDF_Manager::vw_ = nullptr

private

wt_

KEDF_WT* KEDF_Manager::wt_ = nullptr

private

xwm_

KEDF_XWM* KEDF_Manager::xwm_ = nullptr

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