#include <dftu.h>

Collaboration diagram for ModuleDFTU::DFTU:

Public Member Functions
	DFTU ()

	~DFTU ()

void	init (UnitCell &cell, const Parallel_Orbitals *pv, const int nks)

void	cal_energy_correction (const UnitCell &ucell, const int istep)

double	get_energy ()

void	uramping_update ()

bool	u_converged ()

void	cal_occ_pw (const int iter, const void *psi_in, const ModuleBase::matrix &wg_in, const UnitCell &cell, const double &mixing_beta)
	calculate occupation matrix for DFT+U

void	cal_VU_pot_pw (const int spin)
	calculate the local DFT+U effective potential matrix for PW base.

const std::complex< double > *	get_eff_pot_pw (const int iat) const
	get effective potential matrix for PW base

int	get_size_eff_pot_pw () const

void	output (const UnitCell &ucell)

void	cal_slater_UJ (const UnitCell &ucell, double **rho, const int &nrxx)

Static Public Member Functions
static DFTU *	get_instance ()

Public Attributes
std::vector< double >	U = {}

std::vector< double >	U0

std::vector< int >	orbital_corr = {}

double	uramping

int	omc

int	mixing_dftu

double	EU

bool	initialed_locale = false

std::vector< std::vector< std::vector< std::vector< ModuleBase::matrix > > > >	locale

std::vector< std::vector< std::vector< std::vector< ModuleBase::matrix > > > >	locale_save

bool	Yukawa

Private Member Functions
void	copy_locale (const UnitCell &ucell)

void	zero_locale (const UnitCell &ucell)

void	mix_locale (const UnitCell &ucell, const double &mixing_beta)

void	write_occup_m (const UnitCell &ucell, std::ofstream &ofs, bool diag=false)

void	read_occup_m (const UnitCell &ucell, const std::string &fn)

void	local_occup_bcast (const UnitCell &ucell)

void	cal_slater_Fk (const UnitCell &ucell, const int L, const int T)

void	cal_yukawa_lambda (double **rho, const int &nrxx)

double	spherical_Bessel (const int k, const double r, const double lambda)

double	spherical_Hankel (const int k, const double r, const double lambda)

Private Attributes
const Parallel_Orbitals *	paraV = nullptr

int	cal_type = 3

std::vector< std::vector< std::vector< std::vector< std::vector< int > > > > >	iatlnmipol2iwt

std::vector< std::complex< double > >	eff_pot_pw

std::vector< int >	eff_pot_pw_index

double	lambda

std::vector< std::vector< std::vector< std::vector< double > > > >	Fk

std::vector< std::vector< std::vector< double > > >	U_Yukawa

std::vector< std::vector< std::vector< double > > >	J_Yukawa

Constructor & Destructor Documentation

◆ DFTU()

ModuleDFTU::DFTU::DFTU ( )

◆ ~DFTU()

ModuleDFTU::DFTU::~DFTU ( )

Member Function Documentation

◆ cal_energy_correction()

void ModuleDFTU::DFTU::cal_energy_correction	(	const UnitCell &	ucell,
		const int	istep
	)

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◆ cal_occ_pw()

void ModuleDFTU::DFTU::cal_occ_pw	(	const int	iter,
		const void *	psi_in,
		const ModuleBase::matrix &	wg_in,
		const UnitCell &	cell,
		const double &	mixing_beta
	)

calculate occupation matrix for DFT+U

interface for PW base calculate the local occupation number matrix for PW based wave functions

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◆ cal_slater_Fk()

void ModuleDFTU::DFTU::cal_slater_Fk	(	const UnitCell &	ucell,
		const int	L,
		const int	T
	)

private

◆ cal_slater_UJ()

void ModuleDFTU::DFTU::cal_slater_UJ	(	const UnitCell &	ucell,
		double **	rho,
		const int &	nrxx
	)

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◆ cal_VU_pot_pw()

void ModuleDFTU::DFTU::cal_VU_pot_pw ( const int spin )

calculate the local DFT+U effective potential matrix for PW base.

◆ cal_yukawa_lambda()

void ModuleDFTU::DFTU::cal_yukawa_lambda	(	double **	rho,
		const int &	nrxx
	)

private

◆ copy_locale()

void ModuleDFTU::DFTU::copy_locale ( const UnitCell & ucell )

private

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◆ get_eff_pot_pw()

const std::complex< double > * ModuleDFTU::DFTU::get_eff_pot_pw ( const int iat ) const

inline

get effective potential matrix for PW base

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◆ get_energy()

double ModuleDFTU::DFTU::get_energy ( )

inline

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◆ get_instance()

DFTU * ModuleDFTU::DFTU::get_instance ( )

static

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◆ get_size_eff_pot_pw()

int ModuleDFTU::DFTU::get_size_eff_pot_pw ( ) const

inline

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◆ init()

void ModuleDFTU::DFTU::init	(	UnitCell &	cell,
		const Parallel_Orbitals *	pv,
		const int	nks
	)

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◆ local_occup_bcast()

void ModuleDFTU::DFTU::local_occup_bcast ( const UnitCell & ucell )

private

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◆ mix_locale()

void ModuleDFTU::DFTU::mix_locale	(	const UnitCell &	ucell,
		const double &	mixing_beta
	)

private

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◆ output()

void ModuleDFTU::DFTU::output ( const UnitCell & ucell )

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◆ read_occup_m()

void ModuleDFTU::DFTU::read_occup_m	(	const UnitCell &	ucell,
		const std::string &	fn
	)

private

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◆ spherical_Bessel()

double ModuleDFTU::DFTU::spherical_Bessel	(	const int	k,
		const double	r,
		const double	lambda
	)

private

◆ spherical_Hankel()

double ModuleDFTU::DFTU::spherical_Hankel	(	const int	k,
		const double	r,
		const double	lambda
	)

private

◆ u_converged()

bool ModuleDFTU::DFTU::u_converged ( )

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◆ uramping_update()

void ModuleDFTU::DFTU::uramping_update ( )

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◆ write_occup_m()

void ModuleDFTU::DFTU::write_occup_m	(	const UnitCell &	ucell,
		std::ofstream &	ofs,
		bool	diag = `false`
	)

private

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◆ zero_locale()

void ModuleDFTU::DFTU::zero_locale ( const UnitCell & ucell )

private

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Member Data Documentation

◆ cal_type

int ModuleDFTU::DFTU::cal_type = 3

private

◆ eff_pot_pw

std::vector<std::complex<double> > ModuleDFTU::DFTU::eff_pot_pw

private

◆ eff_pot_pw_index

std::vector<int> ModuleDFTU::DFTU::eff_pot_pw_index

private

◆ EU

double ModuleDFTU::DFTU::EU

◆ Fk

std::vector<std::vector<std::vector<std::vector<double> > > > ModuleDFTU::DFTU::Fk

private

◆ iatlnmipol2iwt

std::vector<std::vector<std::vector<std::vector<std::vector<int> > > > > ModuleDFTU::DFTU::iatlnmipol2iwt

private

◆ initialed_locale

bool ModuleDFTU::DFTU::initialed_locale = false

◆ J_Yukawa

std::vector<std::vector<std::vector<double> > > ModuleDFTU::DFTU::J_Yukawa

private

◆ lambda

double ModuleDFTU::DFTU::lambda

private

◆ locale

std::vector<std::vector<std::vector<std::vector<ModuleBase::matrix> > > > ModuleDFTU::DFTU::locale

◆ locale_save

std::vector<std::vector<std::vector<std::vector<ModuleBase::matrix> > > > ModuleDFTU::DFTU::locale_save

◆ mixing_dftu

int ModuleDFTU::DFTU::mixing_dftu

◆ omc

int ModuleDFTU::DFTU::omc

◆ orbital_corr

std::vector<int> ModuleDFTU::DFTU::orbital_corr = {}

◆ paraV

const Parallel_Orbitals* ModuleDFTU::DFTU::paraV = nullptr

private

◆ U

std::vector<double> ModuleDFTU::DFTU::U = {}

◆ U0

std::vector<double> ModuleDFTU::DFTU::U0

◆ U_Yukawa

std::vector<std::vector<std::vector<double> > > ModuleDFTU::DFTU::U_Yukawa

private

◆ uramping

double ModuleDFTU::DFTU::uramping

◆ Yukawa

bool ModuleDFTU::DFTU::Yukawa

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_dftu/dftu.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_dftu/dftu.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_dftu/dftu_io.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_dftu/dftu_occup.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_dftu/dftu_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/dftu_lcao.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/test_dftu.cpp

Public Member Functions

Static Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ DFTU()

◆ ~DFTU()

Member Function Documentation

◆ cal_energy_correction()

◆ cal_occ_pw()

◆ cal_slater_Fk()

◆ cal_slater_UJ()

◆ cal_VU_pot_pw()

◆ cal_yukawa_lambda()

◆ copy_locale()

◆ get_eff_pot_pw()

◆ get_energy()

◆ get_instance()

◆ get_size_eff_pot_pw()

◆ init()

◆ local_occup_bcast()

◆ mix_locale()

◆ output()

◆ read_occup_m()

◆ spherical_Bessel()

◆ spherical_Hankel()

◆ u_converged()

◆ uramping_update()

◆ write_occup_m()

◆ zero_locale()

Member Data Documentation

◆ cal_type

◆ eff_pot_pw

◆ eff_pot_pw_index

◆ EU

◆ Fk

◆ iatlnmipol2iwt

◆ initialed_locale

◆ J_Yukawa

◆ lambda

◆ locale

◆ locale_save

◆ mixing_dftu

◆ omc

◆ orbital_corr

◆ paraV

◆ U

◆ U0

◆ U_Yukawa

◆ uramping

◆ Yukawa