Numerical_Basis Class Reference

#include <numerical_basis.h>

Collaboration diagram for Numerical_Basis:

Public Member Functions
	Numerical_Basis ()
	~Numerical_Basis ()
void	output_overlap (const psi::Psi< std::complex< double > > &psi, const Structure_Factor &sf, const K_Vectors &kv, const ModulePW::PW_Basis_K *wfcpw, const UnitCell &ucell, const int &index)

Private Member Functions
void	numerical_atomic_wfc (const int &ik, const ModulePW::PW_Basis_K *wfcpw, ModuleBase::ComplexMatrix &psi, const Structure_Factor &sf, const UnitCell &ucell)
ModuleBase::ComplexArray	cal_overlap_Q (const int &ik, const int &np, const ModulePW::PW_Basis_K *wfcpw, const psi::Psi< std::complex< double > > &psi, const double derivative_order, const Structure_Factor &sf, const UnitCell &ucell) const
ModuleBase::ComplexArray	cal_overlap_Sq (const int &ik, const int &np, const double derivative_order, const Structure_Factor &sf, const ModulePW::PW_Basis_K *wfcpw, const UnitCell &ucell) const
ModuleBase::realArray	cal_flq (const std::vector< ModuleBase::Vector3< double > > &gk, const int ucell_lmax) const

Static Private Member Functions
static std::vector< ModuleBase::IntArray >	init_mu_index (const UnitCell &ucell)
static ModuleBase::matrix	cal_overlap_V (const ModulePW::PW_Basis_K *wfcpw, const psi::Psi< std::complex< double > > &psi, const double derivative_order, const K_Vectors &kv, const double tpiba)
static ModuleBase::matrix	cal_ylm (const std::vector< ModuleBase::Vector3< double > > &gk, const int ucell_lmax)
static std::vector< double >	cal_gpow (const std::vector< ModuleBase::Vector3< double > > &gk, const double derivative_order)
static void	output_info (std::ofstream &ofs, const Bessel_Basis &bessel_basis, const K_Vectors &kv, const UnitCell &ucell)
static void	output_k (std::ofstream &ofs, const K_Vectors &kv)
static void	output_overlap_Q (std::ofstream &ofs, const std::vector< ModuleBase::ComplexArray > &overlap_Q, const K_Vectors &kv)
static void	output_overlap_Sq (const std::string &name, std::ofstream &ofs, const std::vector< ModuleBase::ComplexArray > &overlap_Sq, const K_Vectors &kv)
static void	output_overlap_V (std::ofstream &ofs, const ModuleBase::matrix &overlap_V)

Private Attributes
bool	init_label = false
Bessel_Basis	bessel_basis
std::vector< ModuleBase::IntArray >	mu_index

Constructor & Destructor Documentation

Numerical_Basis()

Numerical_Basis::Numerical_Basis

(

)

~Numerical_Basis()

Numerical_Basis::~Numerical_Basis

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Member Function Documentation

cal_flq()

ModuleBase::realArray Numerical_Basis::cal_flq ( const std::vector< ModuleBase::Vector3< double > > &  gk, const int  ucell_lmax  ) const

private

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cal_gpow()

std::vector< double > Numerical_Basis::cal_gpow ( const std::vector< ModuleBase::Vector3< double > > &  gk, const double  derivative_order  )

staticprivate

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cal_overlap_Q()

ModuleBase::ComplexArray Numerical_Basis::cal_overlap_Q ( const int &  ik, const int &  np, const ModulePW::PW_Basis_K *  wfcpw, const psi::Psi< std::complex< double > > &  psi, const double  derivative_order, const Structure_Factor &  sf, const UnitCell &  ucell  ) const

private

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cal_overlap_Sq()

ModuleBase::ComplexArray Numerical_Basis::cal_overlap_Sq ( const int &  ik, const int &  np, const double  derivative_order, const Structure_Factor &  sf, const ModulePW::PW_Basis_K *  wfcpw, const UnitCell &  ucell  ) const

private

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cal_overlap_V()

ModuleBase::matrix Numerical_Basis::cal_overlap_V ( const ModulePW::PW_Basis_K *  wfcpw, const psi::Psi< std::complex< double > > &  psi, const double  derivative_order, const K_Vectors &  kv, const double  tpiba  )

staticprivate

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cal_ylm()

ModuleBase::matrix Numerical_Basis::cal_ylm ( const std::vector< ModuleBase::Vector3< double > > &  gk, const int  ucell_lmax  )

staticprivate

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init_mu_index()

std::vector< ModuleBase::IntArray > Numerical_Basis::init_mu_index ( const UnitCell &  ucell )

staticprivate

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numerical_atomic_wfc()

void Numerical_Basis::numerical_atomic_wfc ( const int &  ik, const ModulePW::PW_Basis_K *  wfcpw, ModuleBase::ComplexMatrix &  psi, const Structure_Factor &  sf, const UnitCell &  ucell  )

private

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output_info()

void Numerical_Basis::output_info ( std::ofstream &  ofs, const Bessel_Basis &  bessel_basis, const K_Vectors &  kv, const UnitCell &  ucell  )

staticprivate

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output_k()

void Numerical_Basis::output_k ( std::ofstream &  ofs, const K_Vectors &  kv  )

staticprivate

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output_overlap()

void Numerical_Basis::output_overlap	(	const psi::Psi< std::complex< double > > &	psi,
		const Structure_Factor &	sf,
		const K_Vectors &	kv,
		const ModulePW::PW_Basis_K *	wfcpw,
		const UnitCell &	ucell,
		const int &	index
	)

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output_overlap_Q()

void Numerical_Basis::output_overlap_Q ( std::ofstream &  ofs, const std::vector< ModuleBase::ComplexArray > &  overlap_Q, const K_Vectors &  kv  )

staticprivate

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output_overlap_Sq()

void Numerical_Basis::output_overlap_Sq ( const std::string &  name, std::ofstream &  ofs, const std::vector< ModuleBase::ComplexArray > &  overlap_Sq, const K_Vectors &  kv  )

staticprivate

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output_overlap_V()

void Numerical_Basis::output_overlap_V ( std::ofstream &  ofs, const ModuleBase::matrix &  overlap_V  )

staticprivate

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Member Data Documentation

bessel_basis

Bessel_Basis Numerical_Basis::bessel_basis

private

init_label

bool Numerical_Basis::init_label = false

private

mu_index

std::vector<ModuleBase::IntArray> Numerical_Basis::mu_index

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