toWannier90 Class Reference

#include <to_wannier90.h>

Inheritance diagram for toWannier90:

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Public Member Functions
	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
bool	try_read_nnkp (const UnitCell &ucell, const K_Vectors &kv)

Protected Attributes
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() [1/2]

toWannier90::toWannier90

(

)

toWannier90() [2/2]

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
	)

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~toWannier90()

toWannier90::~toWannier90

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)

Member Function Documentation

cal_Amn()

void toWannier90::cal_Amn

(

)

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cal_Mmn()

void toWannier90::cal_Mmn

(

)

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calculate()

void toWannier90::calculate

(

)

out_eig()

void toWannier90::out_eig

(

const ModuleBase::matrix &

ekb

)

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out_unk()

void toWannier90::out_unk

(

)

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read_nnkp()

void toWannier90::read_nnkp	(	const UnitCell &	ucell,
		const K_Vectors &	kv
	)

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try_read_nnkp()

bool toWannier90::try_read_nnkp ( const UnitCell &  ucell, const K_Vectors &  kv  )

protected

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Member Data Documentation

alfa

double* toWannier90::alfa = nullptr

protected

cal_band_index

int* toWannier90::cal_band_index = nullptr

protected

cal_num_kpts

int toWannier90::cal_num_kpts =0

protected

dn_con

std::complex<double>* toWannier90::dn_con = nullptr

protected

exclude_bands

std::unordered_set<int> toWannier90::exclude_bands

protected

gamma_only_wannier

bool toWannier90::gamma_only_wannier = false

protected

L

int* toWannier90::L = nullptr

protected

m

int* toWannier90::m = nullptr

protected

nncell

std::vector<std::vector<ModuleBase::Vector3<double> > > toWannier90::nncell

protected

nnkpfile

std::string toWannier90::nnkpfile = ""

protected

nnlist

std::vector<std::vector<int> > toWannier90::nnlist

protected

nntot

int toWannier90::nntot = 0

protected

num_bands

int toWannier90::num_bands = 0

protected

num_exclude_bands

int toWannier90::num_exclude_bands = 0

protected

num_kpts

int toWannier90::num_kpts =0

protected

num_wannier

int toWannier90::num_wannier =0

protected

out_wannier_amn

bool toWannier90::out_wannier_amn = true

protected

out_wannier_eig

bool toWannier90::out_wannier_eig = true

protected

out_wannier_mmn

bool toWannier90::out_wannier_mmn = true

protected

out_wannier_unk

bool toWannier90::out_wannier_unk = true

protected

out_wannier_wvfn_formatted

bool toWannier90::out_wannier_wvfn_formatted = true

protected

R_centre

ModuleBase::Vector3<double>* toWannier90::R_centre = nullptr

protected

rvalue

int* toWannier90::rvalue = nullptr

protected

spin_eig

int* toWannier90::spin_eig = nullptr

protected

spin_qaxis

ModuleBase::Vector3<double>* toWannier90::spin_qaxis = nullptr

protected

start_k_index

int toWannier90::start_k_index = 0

protected

up_con

std::complex<double>* toWannier90::up_con = nullptr

protected

wannier_file_name

std::string toWannier90::wannier_file_name = "seedname"

protected

wannier_spin

std::string toWannier90::wannier_spin = "up"

protected

x_axis

ModuleBase::Vector3<double>* toWannier90::x_axis = nullptr

protected

z_axis

ModuleBase::Vector3<double>* toWannier90::z_axis = nullptr

protected

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_io/to_wannier90.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/to_wannier90.cpp