#include <to_wannier90_pw.h>

Inheritance diagram for toWannier90_PW:

Collaboration diagram for toWannier90_PW:

Public Member Functions
	toWannier90_PW (const bool &out_wannier_mmn, const bool &out_wannier_amn, const bool &out_wannier_unk, const bool &out_wannier_eig, const bool &out_wannier_wvfn_formatted, const std::string &nnkpfile, const std::string &wannier_spin)

	~toWannier90_PW ()

void	calculate (const UnitCell &ucell, const ModuleBase::matrix &ekb, const ModulePW::PW_Basis_K wfcpw, const ModulePW::PW_Basis_Big bigpw, const K_Vectors &kv, const psi::Psi< std::complex< double > > *psi)

void	calculate (const UnitCell &ucell, const ModuleBase::matrix &ekb, const ModulePW::PW_Basis_K wfcpw, const ModulePW::PW_Basis_Big bigpw, const K_Vectors &kv, const psi::Psi< double > *psi)

void	cal_Amn (const psi::Psi< std::complex< double > > &psi_pw, const ModulePW::PW_Basis_K *wfcpw)

void	cal_Mmn (const psi::Psi< std::complex< double > > &psi_pw, const ModulePW::PW_Basis_K *wfcpw)

void	out_unk (const psi::Psi< std::complex< double > > &psi_pw, const ModulePW::PW_Basis_K wfcpw, const ModulePW::PW_Basis_Big bigpw)

void	set_tpiba_omega (const double &tpiba, const double &omega)

Public Member Functions inherited from toWannier90
	toWannier90 ()

	toWannier90 (const bool &out_wannier_mmn, const bool &out_wannier_amn, const bool &out_wannier_unk, const bool &out_wannier_eig, const bool &out_wannier_wvfn_formatted, const std::string &nnkpfile, const std::string &wannier_spin)

	~toWannier90 ()

void	calculate ()

void	read_nnkp (const UnitCell &ucell, const K_Vectors &kv)

void	out_eig (const ModuleBase::matrix &ekb)

void	cal_Amn ()

void	cal_Mmn ()

void	out_unk ()

Protected Member Functions
void	unkdotkb (const psi::Psi< std::complex< double > > &psi_pw, const ModulePW::PW_Basis_K *wfcpw, const int &ik, const int &ikb, const ModuleBase::Vector3< double > G, ModuleBase::ComplexMatrix &Mmn)

void	gen_radial_function_in_q (std::vector< ModuleBase::matrix > &radial_in_q)

void	integral (const int meshr, const double psir, const double r, const double rab, const int &l, double table)

void	produce_trial_in_pw (const psi::Psi< std::complex< double > > &psi_pw, const int &ik, const ModulePW::PW_Basis_K *wfcpw, const std::vector< ModuleBase::matrix > &radial_in_q, ModuleBase::ComplexMatrix &trial_orbitals_k)

void	get_trial_orbitals_lm_k (const int &orbital_L, const int &orbital_m, const ModuleBase::matrix &ylm, const ModuleBase::Vector3< double > gk, const int &npw, double radial_in_q_single, std::complex< double > *orbital_in_G_single)

void	unkdotW_A (const psi::Psi< std::complex< double > > &psi_pw, const ModulePW::PW_Basis_K *wfcpw, const int &ik, const std::vector< ModuleBase::matrix > &radial_in_q, ModuleBase::ComplexMatrix &Amn)

Protected Member Functions inherited from toWannier90
bool	try_read_nnkp (const UnitCell &ucell, const K_Vectors &kv)

Protected Attributes
const int	mesh_r = 333

const double	dx = 0.025

const double	x_min = -6.0

double const *	tpiba

double const *	omega

Protected Attributes inherited from toWannier90
int	num_kpts =0

int	cal_num_kpts =0

std::vector< std::vector< int > >	nnlist

std::vector< std::vector< ModuleBase::Vector3< double > > >	nncell

int	nntot = 0

int	start_k_index = 0

int	num_wannier =0

ModuleBase::Vector3< double > *	R_centre = nullptr

int *	L = nullptr

int *	m = nullptr

int *	rvalue = nullptr

ModuleBase::Vector3< double > *	z_axis = nullptr

ModuleBase::Vector3< double > *	x_axis = nullptr

double *	alfa = nullptr

int *	spin_eig = nullptr

ModuleBase::Vector3< double > *	spin_qaxis = nullptr

std::complex< double > *	up_con = nullptr

std::complex< double > *	dn_con = nullptr

bool	out_wannier_mmn = true

bool	out_wannier_amn = true

bool	out_wannier_unk = true

bool	out_wannier_eig = true

bool	out_wannier_wvfn_formatted = true

std::string	nnkpfile = ""

std::string	wannier_file_name = "seedname"

std::string	wannier_spin = "up"

int	num_exclude_bands = 0

std::unordered_set< int >	exclude_bands

int	num_bands = 0

int *	cal_band_index = nullptr

bool	gamma_only_wannier = false

Constructor & Destructor Documentation

◆ toWannier90_PW()

toWannier90_PW::toWannier90_PW	(	const bool &	out_wannier_mmn,
		const bool &	out_wannier_amn,
		const bool &	out_wannier_unk,
		const bool &	out_wannier_eig,
		const bool &	out_wannier_wvfn_formatted,
		const std::string &	nnkpfile,
		const std::string &	wannier_spin
	)

◆ ~toWannier90_PW()

toWannier90_PW::~toWannier90_PW ( )

Member Function Documentation

◆ cal_Amn()

void toWannier90_PW::cal_Amn	(	const psi::Psi< std::complex< double > > &	psi_pw,
		const ModulePW::PW_Basis_K *	wfcpw
	)

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◆ cal_Mmn()

void toWannier90_PW::cal_Mmn	(	const psi::Psi< std::complex< double > > &	psi_pw,
		const ModulePW::PW_Basis_K *	wfcpw
	)

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◆ calculate() [1/2]

void toWannier90_PW::calculate	(	const UnitCell &	ucell,
		const ModuleBase::matrix &	ekb,
		const ModulePW::PW_Basis_K *	wfcpw,
		const ModulePW::PW_Basis_Big *	bigpw,
		const K_Vectors &	kv,
		const psi::Psi< double > *	psi
	)

inline

◆ calculate() [2/2]

void toWannier90_PW::calculate	(	const UnitCell &	ucell,
		const ModuleBase::matrix &	ekb,
		const ModulePW::PW_Basis_K *	wfcpw,
		const ModulePW::PW_Basis_Big *	bigpw,
		const K_Vectors &	kv,
		const psi::Psi< std::complex< double > > *	psi
	)

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◆ gen_radial_function_in_q()

void toWannier90_PW::gen_radial_function_in_q ( std::vector< ModuleBase::matrix > & radial_in_q )

protected

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◆ get_trial_orbitals_lm_k()

void toWannier90_PW::get_trial_orbitals_lm_k	(	const int &	orbital_L,
		const int &	orbital_m,
		const ModuleBase::matrix &	ylm,
		const ModuleBase::Vector3< double > *	gk,
		const int &	npw,
		double *	radial_in_q_single,
		std::complex< double > *	orbital_in_G_single
	)

protected

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◆ integral()

void toWannier90_PW::integral	(	const int	meshr,
		const double *	psir,
		const double *	r,
		const double *	rab,
		const int &	l,
		double *	table
	)

protected

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◆ out_unk()

void toWannier90_PW::out_unk	(	const psi::Psi< std::complex< double > > &	psi_pw,
		const ModulePW::PW_Basis_K *	wfcpw,
		const ModulePW::PW_Basis_Big *	bigpw
	)

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◆ produce_trial_in_pw()

void toWannier90_PW::produce_trial_in_pw	(	const psi::Psi< std::complex< double > > &	psi_pw,
		const int &	ik,
		const ModulePW::PW_Basis_K *	wfcpw,
		const std::vector< ModuleBase::matrix > &	radial_in_q,
		ModuleBase::ComplexMatrix &	trial_orbitals_k
	)

protected

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◆ set_tpiba_omega()

void toWannier90_PW::set_tpiba_omega	(	const double &	tpiba,
		const double &	omega
	)

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◆ unkdotkb()

void toWannier90_PW::unkdotkb	(	const psi::Psi< std::complex< double > > &	psi_pw,
		const ModulePW::PW_Basis_K *	wfcpw,
		const int &	ik,
		const int &	ikb,
		const ModuleBase::Vector3< double >	G,
		ModuleBase::ComplexMatrix &	Mmn
	)

protected

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◆ unkdotW_A()

void toWannier90_PW::unkdotW_A	(	const psi::Psi< std::complex< double > > &	psi_pw,
		const ModulePW::PW_Basis_K *	wfcpw,
		const int &	ik,
		const std::vector< ModuleBase::matrix > &	radial_in_q,
		ModuleBase::ComplexMatrix &	Amn
	)

protected

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Member Data Documentation

◆ dx

const double toWannier90_PW::dx = 0.025

protected

◆ mesh_r

const int toWannier90_PW::mesh_r = 333

protected

◆ omega

double const* toWannier90_PW::omega

protected

◆ tpiba

double const* toWannier90_PW::tpiba

protected

◆ x_min

const double toWannier90_PW::x_min = -6.0

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_io/to_wannier90_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/to_wannier90_pw.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ toWannier90_PW()

◆ ~toWannier90_PW()

Member Function Documentation

◆ cal_Amn()

◆ cal_Mmn()

◆ calculate() [1/2]

◆ calculate() [2/2]

◆ gen_radial_function_in_q()

◆ get_trial_orbitals_lm_k()

◆ integral()

◆ out_unk()

◆ produce_trial_in_pw()

◆ set_tpiba_omega()

◆ unkdotkb()

◆ unkdotW_A()

Member Data Documentation

◆ dx

◆ mesh_r

◆ omega

◆ tpiba

◆ x_min