Structure_Factor Class Reference

#include <structure_factor.h>

Collaboration diagram for Structure_Factor:

Public Member Functions
	Structure_Factor ()
	~Structure_Factor ()
void	set (const ModulePW::PW_Basis *rho_basis_in, const int &nbspline_in)
void	setup_structure_factor (const UnitCell *Ucell, const Parallel_Grid &pgrid, const ModulePW::PW_Basis *rho_basis)
void	bspline_sf (const int, const UnitCell *Ucell, const Parallel_Grid &pgrid, const ModulePW::PW_Basis *rho_basis)
	calculate structure factors through Cardinal B-spline interpolation
void	bsplinecoef (std::complex< double > *b1, std::complex< double > *b2, std::complex< double > *b3, const int nx, const int ny, const int nz, const int norder)
template<typename FPTYPE >
std::complex< FPTYPE > *	get_eigts1_data () const
template<typename FPTYPE >
std::complex< FPTYPE > *	get_eigts2_data () const
template<typename FPTYPE >
std::complex< FPTYPE > *	get_eigts3_data () const
std::complex< double > *	get_sk (const int ik, const int it, const int ia, const ModulePW::PW_Basis_K *wfc_basis) const
template<typename FPTYPE , typename Device >
void	get_sk (Device *ctx, const int ik, const ModulePW::PW_Basis_K *wfc_basis, std::complex< FPTYPE > *sk) const
std::complex< double > *	get_skq (int ik, int it, int ia, const ModulePW::PW_Basis_K *wfc_basis, ModuleBase::Vector3< double > q)
template<>
std::complex< float > *	get_eigts1_data () const
template<>
std::complex< double > *	get_eigts1_data () const
template<>
std::complex< float > *	get_eigts2_data () const
template<>
std::complex< double > *	get_eigts2_data () const
template<>
std::complex< float > *	get_eigts3_data () const
template<>
std::complex< double > *	get_eigts3_data () const

Public Attributes
int	nbspline =0
ModuleBase::ComplexMatrix	strucFac
ModuleBase::ComplexMatrix	eigts1
ModuleBase::ComplexMatrix	eigts2
ModuleBase::ComplexMatrix	eigts3

Private Attributes
const UnitCell *	ucell =nullptr
std::complex< float > *	c_eigts1 = nullptr
std::complex< float > *	c_eigts2 = nullptr
std::complex< float > *	c_eigts3 = nullptr
std::complex< double > *	z_eigts1 = nullptr
std::complex< double > *	z_eigts2 = nullptr
std::complex< double > *	z_eigts3 = nullptr
const ModulePW::PW_Basis *	rho_basis = nullptr
std::string	device = "cpu"

Constructor & Destructor Documentation

Structure_Factor()

Structure_Factor::Structure_Factor

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)

~Structure_Factor()

Structure_Factor::~Structure_Factor

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)

Member Function Documentation

bspline_sf()

void Structure_Factor::bspline_sf	(	const int	norder,
		const UnitCell *	Ucell,
		const Parallel_Grid &	pgrid,
		const ModulePW::PW_Basis *	rho_basis
	)

calculate structure factors through Cardinal B-spline interpolation

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bsplinecoef()

void Structure_Factor::bsplinecoef	(	std::complex< double > *	b1,
		std::complex< double > *	b2,
		std::complex< double > *	b3,
		const int	nx,
		const int	ny,
		const int	nz,
		const int	norder
	)

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get_eigts1_data() [1/3]

template<>

std::complex< float > * Structure_Factor::get_eigts1_data

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)

const

get_eigts1_data() [2/3]

template<>

std::complex< double > * Structure_Factor::get_eigts1_data

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)

const

get_eigts1_data() [3/3]

template<typename FPTYPE >

std::complex< FPTYPE > * Structure_Factor::get_eigts1_data

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)

const

get_eigts2_data() [1/3]

template<>

std::complex< float > * Structure_Factor::get_eigts2_data

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)

const

get_eigts2_data() [2/3]

template<>

std::complex< double > * Structure_Factor::get_eigts2_data

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)

const

get_eigts2_data() [3/3]

template<typename FPTYPE >

std::complex< FPTYPE > * Structure_Factor::get_eigts2_data

(

)

const

get_eigts3_data() [1/3]

template<>

std::complex< float > * Structure_Factor::get_eigts3_data

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)

const

get_eigts3_data() [2/3]

template<>

std::complex< double > * Structure_Factor::get_eigts3_data

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)

const

get_eigts3_data() [3/3]

template<typename FPTYPE >

std::complex< FPTYPE > * Structure_Factor::get_eigts3_data

(

)

const

get_sk() [1/2]

std::complex< double > * Structure_Factor::get_sk	(	const int	ik,
		const int	it,
		const int	ia,
		const ModulePW::PW_Basis_K *	wfc_basis
	)		const

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get_sk() [2/2]

template<typename FPTYPE , typename Device >

void Structure_Factor::get_sk	(	Device *	ctx,
		const int	ik,
		const ModulePW::PW_Basis_K *	wfc_basis,
		std::complex< FPTYPE > *	sk
	)		const

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get_skq()

std::complex< double > * Structure_Factor::get_skq	(	int	ik,
		int	it,
		int	ia,
		const ModulePW::PW_Basis_K *	wfc_basis,
		ModuleBase::Vector3< double >	q
	)

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set()

void Structure_Factor::set	(	const ModulePW::PW_Basis *	rho_basis_in,
		const int &	nbspline_in
	)

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setup_structure_factor()

void Structure_Factor::setup_structure_factor	(	const UnitCell *	Ucell,
		const Parallel_Grid &	pgrid,
		const ModulePW::PW_Basis *	rho_basis
	)

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Member Data Documentation

c_eigts1

std::complex<float>* Structure_Factor::c_eigts1 = nullptr

private

c_eigts2

std::complex<float> * Structure_Factor::c_eigts2 = nullptr

private

c_eigts3

std::complex<float> * Structure_Factor::c_eigts3 = nullptr

private

device

std::string Structure_Factor::device = "cpu"

private

eigts1

ModuleBase::ComplexMatrix Structure_Factor::eigts1

eigts2

ModuleBase::ComplexMatrix Structure_Factor::eigts2

eigts3

ModuleBase::ComplexMatrix Structure_Factor::eigts3

nbspline

int Structure_Factor::nbspline =0

rho_basis

const ModulePW::PW_Basis* Structure_Factor::rho_basis = nullptr

private

strucFac

ModuleBase::ComplexMatrix Structure_Factor::strucFac

ucell

const UnitCell* Structure_Factor::ucell =nullptr

private

z_eigts1

std::complex<double>* Structure_Factor::z_eigts1 = nullptr

private

z_eigts2

std::complex<double> * Structure_Factor::z_eigts2 = nullptr

private

z_eigts3

std::complex<double> * Structure_Factor::z_eigts3 = 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_pwdft/structure_factor.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/charge_extra_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
• /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_psi/test/psi_initializer_unit_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/structure_factor.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/structure_factor_k.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/test/relax_test.h