RadialCollection Class Reference

A class that holds all numerical radial functions of the same kind. More...

#include <radial_collection.h>

Collaboration diagram for RadialCollection:

Public Member Functions
	RadialCollection ()=default
	RadialCollection (const RadialCollection &other)
	deep copy
RadialCollection &	operator= (const RadialCollection &rhs)
	deep copy
	~RadialCollection ()
void	build (const int nfile, const std::string *const file, const char ftype='\0')
	Builds the collection from (orbital) files.
void	build (const int ntype, Numerical_Nonlocal *const nls)
	Builds the collection from Numerical_Nonlocal objects.
void	build (const RadialCollection *nls, double radius=0.0)
	Builds the collection from RadialCollection objects and another radius cutoff.
void	build (const int ntype, const double *const charges, const bool with_slater_screening, const int *const nmax, const std::string *symbols=nullptr, const double conv_thr=1e-10, const std::string *strategies=nullptr, const int &rank=0)
	builds the collection from quasi hydrogen radial functions
void	build (const int ntype, const std::string *const file, const double *const screening_coeff, const double conv_thr=1e-10, const int &rank=0)
	builds the collection from pseudopotential pswfc
void	build (const int lmax, const int nbes, const double rcut, const double sigma, const double dr)
	builds a collection of truncated spherical Bessel functions
void	to_file (const std::string &appendix, const std::string &format="abacus_orb") const
	export all RadialSet objects to a file in a given format.
Getters
const std::string &	symbol (const int itype) const
int	ntype () const
int	lmax (const int itype) const
int	lmax () const
double	rcut_max (const int itype) const
double	rcut_max () const
int	nzeta (const int itype, const int l) const
int	nzeta_max (const int itype) const
int	nzeta_max () const
int	nchi () const
int	nchi (const int itype) const
const NumericalRadial &	operator() (const int itype, const int l, const int izeta) const
const RadialSet &	operator() (const int itype) const
Iterators.
Enable iteration through all NumericalRadial objects in the collection. Objects are sorted by l first, by itype next, by izeta last.
const NumericalRadial **	cbegin () const
	*(this->cbegin(l)) returns the address of the first NumericalRadial object with angular momentum l
const NumericalRadial **	cend () const
	*(this->cbegin(l)) returns the address of the first NumericalRadial object with angular momentum l
const NumericalRadial **	cbegin (const int l) const
	*(this->cbegin(l)) returns the address of the first NumericalRadial object with angular momentum l
const NumericalRadial **	cend (const int l) const
	*(this->cend(l)) returns the address of one-past-last NumericalRadial object with angular momentum l
Property setters for all RadialSet objects
void	set_transformer (ModuleBase::SphericalBesselTransformer sbt, const int update=0)
void	set_grid (const bool for_r_space, const int ngrid, const double *grid, const char mode='i')
	Sets a common grid for all RadialSet objects.
void	set_uniform_grid (const bool for_r_space, const int ngrid, const double cutoff, const char mode='i', const bool enable_fft=false)
	Sets a common uniform grid for all RadialSet objects.

Private Member Functions
void	cleanup ()
	Deallocates all RadialSet objects and resets all members to default.
void	iter_build ()
	Builds iter_ from radset_.
void	set_rcut_max ()
	Finds the maximum cutoff radius among all RadialSet objects and sets rcut_max_ accordingly.
char	check_file_type (const std::string &file) const
	Returns the file type of a given file.

Private Attributes
int	ntype_ = 0
	number of RadialSet in the collection
int	lmax_ = -1
	maximum angular momentum of all NumericalRadial objects in the collection
int	nchi_ = 0
	total number of NumericalRadial objects in the collection
int	nzeta_max_ = 0
	maximum number of distinct radial functions given a type & angular momentum
double	rcut_max_ = 0.0
	maximum cutoff radius among all NumericalRadial objects
RadialSet **	radset_ = nullptr
const NumericalRadial **	iter_ = nullptr
	"Iterator" for NumericalRadial objects.
int *	nl_ = nullptr
	Number of NumericalRadial objects for each angular momentum.

Detailed Description

A class that holds all numerical radial functions of the same kind.

An instance of this class could be the collection of all radial functions of numerical atomic orbitals, or all Kleinman-Bylander beta functions from all elements involved in calculation.

Constructor & Destructor Documentation

RadialCollection() [1/2]

RadialCollection::RadialCollection ( )

default

RadialCollection() [2/2]

RadialCollection::RadialCollection

(

const RadialCollection &

other

)

deep copy

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~RadialCollection()

RadialCollection::~RadialCollection

(

)

Member Function Documentation

build() [1/6]

void RadialCollection::build	(	const int	lmax,
		const int	nbes,
		const double	rcut,
		const double	sigma,
		const double	dr
	)

builds a collection of truncated spherical Bessel functions

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build() [2/6]

void RadialCollection::build	(	const int	nfile,
		const std::string *const	file,
		const char	ftype = '\0'
	)

Builds the collection from (orbital) files.

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build() [3/6]

void RadialCollection::build	(	const int	ntype,
		const double *const	charges,
		const bool	with_slater_screening,
		const int *const	nmax,
		const std::string *	symbols = nullptr,
		const double	conv_thr = 1e-10,
		const std::string *	strategies = nullptr,
		const int &	rank = 0
	)

builds the collection from quasi hydrogen radial functions

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build() [4/6]

void RadialCollection::build	(	const int	ntype,
		const std::string *const	file,
		const double *const	screening_coeff,
		const double	conv_thr = 1e-10,
		const int &	rank = 0
	)

builds the collection from pseudopotential pswfc

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build() [5/6]

void RadialCollection::build	(	const int	ntype,
		Numerical_Nonlocal *const	nls
	)

Builds the collection from Numerical_Nonlocal objects.

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build() [6/6]

void RadialCollection::build	(	const RadialCollection *	nls,
		double	radius = 0.0
	)

Builds the collection from RadialCollection objects and another radius cutoff.

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cbegin() [1/2]

const NumericalRadial ** RadialCollection::cbegin ( ) const

inline

*(this->cbegin(l)) returns the address of the first NumericalRadial object with angular momentum l

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cbegin() [2/2]

const NumericalRadial ** RadialCollection::cbegin ( const int  l ) const

inline

*(this->cbegin(l)) returns the address of the first NumericalRadial object with angular momentum l

cend() [1/2]

const NumericalRadial ** RadialCollection::cend ( ) const

inline

*(this->cbegin(l)) returns the address of the first NumericalRadial object with angular momentum l

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cend() [2/2]

const NumericalRadial ** RadialCollection::cend ( const int  l ) const

inline

*(this->cend(l)) returns the address of one-past-last NumericalRadial object with angular momentum l

check_file_type()

char RadialCollection::check_file_type ( const std::string &  file ) const

private

Returns the file type of a given file.

RadialCollection might be built from either numerical atomic orbital file ('o') or orbital parameter (coefficient) ('c') file. This function briefly scans the file to find its type.

Only rank-0 performs the check; the result is broadcasted to all ranks.

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cleanup()

void RadialCollection::cleanup ( )

private

Deallocates all RadialSet objects and resets all members to default.

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iter_build()

void RadialCollection::iter_build ( )

private

Builds iter_ from radset_.

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lmax() [1/2]

int RadialCollection::lmax ( ) const

inline

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lmax() [2/2]

int RadialCollection::lmax ( const int  itype ) const

inline

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nchi() [1/2]

int RadialCollection::nchi ( ) const

inline

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nchi() [2/2]

int RadialCollection::nchi ( const int  itype ) const

inline

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ntype()

int RadialCollection::ntype ( ) const

inline

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nzeta()

int RadialCollection::nzeta ( const int  itype, const int  l  ) const

inline

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nzeta_max() [1/2]

int RadialCollection::nzeta_max ( ) const

inline

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nzeta_max() [2/2]

int RadialCollection::nzeta_max ( const int  itype ) const

inline

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operator()() [1/2]

const RadialSet & RadialCollection::operator() ( const int  itype ) const

inline

operator()() [2/2]

const NumericalRadial & RadialCollection::operator() ( const int  itype, const int  l, const int  izeta  ) const

inline

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operator=()

RadialCollection & RadialCollection::operator=

(

const RadialCollection &

rhs

)

deep copy

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rcut_max() [1/2]

double RadialCollection::rcut_max ( ) const

inline

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rcut_max() [2/2]

double RadialCollection::rcut_max ( const int  itype ) const

inline

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set_grid()

void RadialCollection::set_grid	(	const bool	for_r_space,
		const int	ngrid,
		const double *	grid,
		const char	mode = 'i'
	)

Sets a common grid for all RadialSet objects.

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set_rcut_max()

void RadialCollection::set_rcut_max ( )

private

Finds the maximum cutoff radius among all RadialSet objects and sets rcut_max_ accordingly.

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set_transformer()

void RadialCollection::set_transformer	(	ModuleBase::SphericalBesselTransformer	sbt,
		const int	update = 0
	)

Sets a spherical Bessel transformers for all RadialSet objects.

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set_uniform_grid()

void RadialCollection::set_uniform_grid	(	const bool	for_r_space,
		const int	ngrid,
		const double	cutoff,
		const char	mode = 'i',
		const bool	enable_fft = false
	)

Sets a common uniform grid for all RadialSet objects.

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symbol()

const std::string & RadialCollection::symbol ( const int  itype ) const

inline

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to_file()

void RadialCollection::to_file	(	const std::string &	appendix,
		const std::string &	format = "abacus_orb"
	)		const

export all RadialSet objects to a file in a given format.

Supported formats:

• "abacus_orb" (default): ABACUS Numerical atomic orbital format

Parameters

appendix	file name
format	file format

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Member Data Documentation

iter_

const NumericalRadial** RadialCollection::iter_ = nullptr

private

"Iterator" for NumericalRadial objects.

"iter_" iterates through all NumericalRadial objects from all RadialSet objects in the collection.

lmax_

int RadialCollection::lmax_ = -1

private

maximum angular momentum of all NumericalRadial objects in the collection

nchi_

int RadialCollection::nchi_ = 0

private

total number of NumericalRadial objects in the collection

nl_

int* RadialCollection::nl_ = nullptr

private

Number of NumericalRadial objects for each angular momentum.

ntype_

int RadialCollection::ntype_ = 0

private

number of RadialSet in the collection

nzeta_max_

int RadialCollection::nzeta_max_ = 0

private

maximum number of distinct radial functions given a type & angular momentum

radset_

RadialSet** RadialCollection::radset_ = nullptr

private

rcut_max_

double RadialCollection::rcut_max_ = 0.0

private

maximum cutoff radius among all NumericalRadial objects

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_nao/radial_collection.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_nao/radial_collection.cpp