#include <psi_initializer_nao.h>

Inheritance diagram for psi_initializer_nao< T >:

Collaboration diagram for psi_initializer_nao< T >:

Public Member Functions
	psi_initializer_nao ()

	~psi_initializer_nao ()

virtual void	init_psig (T *psig, const int &ik) override
	CENTRAL FUNCTION: init psi in pw basis.

virtual void	initialize (const Structure_Factor , const ModulePW::PW_Basis_K , const UnitCell , const K_Vectors , const int &=1, const pseudopot_cell_vnl *=nullptr, const int &=0) override
	initialize the psi_initializer with external data and methods

void	read_external_orbs (const std::string *orbital_files, const int &rank)

virtual void	tabulate () override
	CENTRAL FUNCTION: calculate the interpolate table if needed.

std::vector< std::string >	external_orbs () const

std::vector< std::vector< int > >	nr () const

std::vector< int >	nr (const int &itype) const

int	nr (const int &itype, const int &ichi) const

std::vector< std::vector< std::vector< double > > >	chi () const

std::vector< std::vector< double > >	chi (const int &itype) const

std::vector< double >	chi (const int &itype, const int &ichi) const

double	chi (const int &itype, const int &ichi, const int &ir) const

std::vector< std::vector< std::vector< double > > >	rgrid () const

std::vector< std::vector< double > >	rgrid (const int &itype) const

std::vector< double >	rgrid (const int &itype, const int &ichi) const

double	rgrid (const int &itype, const int &ichi, const int &ir) const

Public Member Functions inherited from psi_initializer< T >
	psi_initializer ()

virtual	~psi_initializer ()

std::string	method () const

int	nbands_start () const

int	nbands_complem () const

template<typename U >
std::enable_if< std::is_same< U, float >::value, U >::type	cast_to_T (const std::complex< double > in)

template<typename U >
std::enable_if< std::is_same< U, double >::value, U >::type	cast_to_T (const std::complex< double > in)

template<typename U >
std::enable_if< std::is_same< U, std::complex< float > >::value, U >::type	cast_to_T (const std::complex< double > in)

template<typename U >
std::enable_if< std::is_same< U, std::complex< double > >::value, U >::type	cast_to_T (const std::complex< double > in)

Protected Member Functions
void	allocate_ao_table ()
	allocate memory for overlap table

Protected Member Functions inherited from psi_initializer< T >
void	stick_to_pool (Real stick, const int &ir, Real out) const
	mapping from (ix, iy) to is

void	random_t (T *psi, const int iw_start, const int iw_end, const int ik, const int mode=1)
	mode, 0 for rrexp(iarg), 1 for rr/(1+gk2)exp(iarg)

Protected Attributes
std::vector< std::string >	orbital_files_

std::unique_ptr< ModuleBase::CubicSpline >	cubspl_
	cubic spline for interpolation

ModuleBase::realArray	projmap_
	radial map, [itype][l][izeta] -> i

std::vector< std::vector< int > >	nr_
	number of realspace grids per type per chi, [itype][ichi]

std::vector< std::vector< std::vector< double > > >	chi_
	data of numerical atomic orbital per type per chi per position, [itype][ichi][ir]

std::vector< std::vector< std::vector< double > > >	rgrid_
	r of numerical atomic orbital per type per chi per position, [itype][ichi][ir]

ModuleBase::SphericalBesselTransformer	sbt
	useful for atomic-like methods

Protected Attributes inherited from psi_initializer< T >
const Structure_Factor *	sf_ = nullptr
	Structure_Factor.

const ModulePW::PW_Basis_K *	pw_wfc_ = nullptr
	use \|k+G>, \|G>, getgpluskcar and so on in PW_Basis_K

const UnitCell *	p_ucell_ = nullptr
	UnitCell.

const K_Vectors *	p_kv = nullptr
	Parallel_Kpoints.

const pseudopot_cell_vnl *	p_pspot_nl_ = nullptr
	pseudopot_cell_vnl

int	random_seed_ = 1
	random seed, shared by random, atomic+random, nao+random

std::vector< int >	ixy2is_
	used by stick_to_pool function

int	mem_saver_ = 0
	if save memory, only for nscf

std::string	method_ = "none"
	method name

int	nbands_complem_ = 0
	complement number of bands, which is nbands_start_ - ucell.natomwfc

double	mixing_coef_ = 0
	mixing coefficient for atomic+random and nao+random

int	nbands_start_ = 0
	starting nbands, which is no less than PARAM.inp.nbands

Private Types
using	Real = typename GetTypeReal< T >::type

Member Typedef Documentation

◆ Real

template<typename T >

using psi_initializer_nao< T >::Real = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

◆ psi_initializer_nao()

template<typename T >

psi_initializer_nao< T >::psi_initializer_nao ( )

inline

◆ ~psi_initializer_nao()

template<typename T >

psi_initializer_nao< T >::~psi_initializer_nao ( )

inline

Member Function Documentation

◆ allocate_ao_table()

template<typename T >

void psi_initializer_nao< T >::allocate_ao_table ( )

protected

allocate memory for overlap table

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◆ chi() [1/4]

template<typename T >

std::vector< std::vector< std::vector< double > > > psi_initializer_nao< T >::chi ( ) const

inline

◆ chi() [2/4]

template<typename T >

std::vector< std::vector< double > > psi_initializer_nao< T >::chi ( const int & itype ) const

inline

◆ chi() [3/4]

template<typename T >

std::vector< double > psi_initializer_nao< T >::chi	(	const int &	itype,
		const int &	ichi
	)		const

inline

◆ chi() [4/4]

template<typename T >

double psi_initializer_nao< T >::chi	(	const int &	itype,
		const int &	ichi,
		const int &	ir
	)		const

inline

◆ external_orbs()

template<typename T >

std::vector< std::string > psi_initializer_nao< T >::external_orbs ( ) const

inline

◆ init_psig()

template<typename T >

void psi_initializer_nao< T >::init_psig	(	T *	psig,
		const int &	ik
	)

overridevirtual

CENTRAL FUNCTION: init psi in pw basis.

Implements psi_initializer< T >.

Reimplemented in psi_initializer_nao_random< T >.

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◆ initialize()

template<typename T >

void psi_initializer_nao< T >::initialize	(	const Structure_Factor *	sf,
		const ModulePW::PW_Basis_K *	pw_wfc,
		const UnitCell *	p_ucell,
		const K_Vectors *	p_kv_in,
		const int &	random_seed = `1`,
		const pseudopot_cell_vnl *	p_pspot_nl = `nullptr`,
		const int &	rank = `0`
	)

overridevirtual

initialize the psi_initializer with external data and methods

Reimplemented from psi_initializer< T >.

Reimplemented in psi_initializer_nao_random< T >.

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◆ nr() [1/3]

template<typename T >

std::vector< std::vector< int > > psi_initializer_nao< T >::nr ( ) const

inline

◆ nr() [2/3]

template<typename T >

std::vector< int > psi_initializer_nao< T >::nr ( const int & itype ) const

inline

◆ nr() [3/3]

template<typename T >

int psi_initializer_nao< T >::nr	(	const int &	itype,
		const int &	ichi
	)		const

inline

◆ read_external_orbs()

template<typename T >

void psi_initializer_nao< T >::read_external_orbs	(	const std::string *	orbital_files,
		const int &	rank
	)

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◆ rgrid() [1/4]

template<typename T >

std::vector< std::vector< std::vector< double > > > psi_initializer_nao< T >::rgrid ( ) const

inline

◆ rgrid() [2/4]

template<typename T >

std::vector< std::vector< double > > psi_initializer_nao< T >::rgrid ( const int & itype ) const

inline

◆ rgrid() [3/4]

template<typename T >

std::vector< double > psi_initializer_nao< T >::rgrid	(	const int &	itype,
		const int &	ichi
	)		const

inline

◆ rgrid() [4/4]

template<typename T >

double psi_initializer_nao< T >::rgrid	(	const int &	itype,
		const int &	ichi,
		const int &	ir
	)		const

inline

◆ tabulate()

template<typename T >

void psi_initializer_nao< T >::tabulate ( )

overridevirtual

CENTRAL FUNCTION: calculate the interpolate table if needed.

Reimplemented from psi_initializer< T >.

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Member Data Documentation

◆ chi_

template<typename T >

std::vector<std::vector<std::vector<double> > > psi_initializer_nao< T >::chi_

protected

data of numerical atomic orbital per type per chi per position, [itype][ichi][ir]

◆ cubspl_

template<typename T >

std::unique_ptr<ModuleBase::CubicSpline> psi_initializer_nao< T >::cubspl_

protected

cubic spline for interpolation

◆ nr_

template<typename T >

std::vector<std::vector<int> > psi_initializer_nao< T >::nr_

protected

number of realspace grids per type per chi, [itype][ichi]

◆ orbital_files_

template<typename T >

std::vector<std::string> psi_initializer_nao< T >::orbital_files_

protected

◆ projmap_

template<typename T >

ModuleBase::realArray psi_initializer_nao< T >::projmap_

protected

radial map, [itype][l][izeta] -> i

◆ rgrid_

template<typename T >

std::vector<std::vector<std::vector<double> > > psi_initializer_nao< T >::rgrid_

protected

r of numerical atomic orbital per type per chi per position, [itype][ichi][ir]

◆ sbt

template<typename T >

ModuleBase::SphericalBesselTransformer psi_initializer_nao< T >::sbt

protected

useful for atomic-like methods

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

/home/runner/work/abacus-develop/abacus-develop/source/source_psi/psi_initializer_nao.h
/home/runner/work/abacus-develop/abacus-develop/source/source_psi/psi_initializer_nao.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Private Types

Member Typedef Documentation

◆ Real

Constructor & Destructor Documentation

◆ psi_initializer_nao()

◆ ~psi_initializer_nao()

Member Function Documentation

◆ allocate_ao_table()

◆ chi() [1/4]

◆ chi() [2/4]

◆ chi() [3/4]

◆ chi() [4/4]

◆ external_orbs()

◆ init_psig()

◆ initialize()

◆ nr() [1/3]

◆ nr() [2/3]

◆ nr() [3/3]

◆ read_external_orbs()

◆ rgrid() [1/4]

◆ rgrid() [2/4]

◆ rgrid() [3/4]

◆ rgrid() [4/4]

◆ tabulate()

Member Data Documentation

◆ chi_

◆ cubspl_

◆ nr_

◆ orbital_files_

◆ projmap_

◆ rgrid_

◆ sbt