An abstract class representing the set of all numerical radial functions (of the same kind) from a single element. More...

#include <radial_set.h>

Inheritance diagram for RadialSet:

Collaboration diagram for RadialSet:

Public Member Functions
	RadialSet ()=default

	RadialSet (const RadialSet &)
	deep copy

RadialSet &	operator= (const RadialSet &)
	deep copy

virtual RadialSet *	clone () const =0
	for polymorphic copy

virtual	~RadialSet ()

virtual void	to_numerical_orbital (Numerical_Orbital &, const int nk_legacy=4005, const double lcao_dk=0.01) const
	Overwrites the content of a Numerical_Orbital object with the current object.

Builders.
The derived classes should implement these functions so as to set symbol_, itype_, nchi_ and chi_.
virtual void	build (const std::string &, const int=0, std::ofstream *const =nullptr, const int=0)
	Builds the object from a file.

virtual void	build (const Numerical_Nonlocal &, const int=0, std::ofstream *const =nullptr)
	Builds from a Numerical_Nonlocal object.

virtual void	build (const int=0, const double=1.0, const bool=false, const int=0, const double=10.0, const double=0.01, const double=1e-6, const int=0, const std::string="", const std::string="minimal-valence", std::ofstream *const =nullptr)
	Builds from hydrogen-like radial functions.

virtual void	build (const std::string &, const int, const double, const double, std::ofstream *const =nullptr, const int=0)
	Builds from pseudopotential file.

virtual void	build (const int, const int, const double, const double=0.1, const double=0.01, const int=0, std::ofstream *=nullptr, const int=0)
	Builds with the truncated spherical Bessel functions.

void	write_abacus_orb (const std::string &, const int=0) const
	write any RadialSet object to a file in ABACUS numerical atomic orbital format.

Getters
const std::string &	symbol () const

int	itype () const

int	lmax () const

double	rcut_max () const

int	nzeta (const int l) const

int	nzeta_max () const

int	nchi () const

const NumericalRadial &	chi (const int l, const int izeta)

const NumericalRadial *	cbegin () const

const NumericalRadial *	cend () const

Property setters for all NumericalRadial 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 NumericalRadial 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 NumericalRadial objects.

Protected Member Functions
void	cleanup ()
	Deallocates memory and reset all class members to default values.

int	index (const int l, const int izeta) const
	Gets the index in chi_ array from (l,izeta).

void	indexing ()
	Builds index_map_ from nzeta_, nzeta_max_ and lmax_.

void	set_rcut_max ()
	Sets rcut_max_ to be the maximum rcut of all NumericalRadial objects.

Protected Attributes
std::string	symbol_ = ""
	usually the chemical symbol

int	itype_ = 0
	usually the index for element in calculation

int	lmax_ = -1
	maximum angular momentum among all NumericalRadial objects

double	rcut_max_ = 0.0
	maximum rcut (NOT rmax!) among all NumericalRadial objects

int *	nzeta_ = nullptr
	number of NumericalRadial objects for each angular momentum

int	nzeta_max_ = 0
	maximum number of NumericalRadial objects among each angular momentum

int	nchi_ = 0
	total number of NumericalRadial objects

NumericalRadial *	chi_ = nullptr
	array of NumericalRadial objects

int *	index_map_ = nullptr
	A map from (l,izeta) to an index in chi_ array.

Detailed Description

An abstract class representing the set of all numerical radial functions (of the same kind) from a single element.

This class is supposed to be the base class for concrete classes like AtomicRadials or BetaRadials, which represent the set of all numerical atomic orbitals or Kleinman-Bylander beta functions of a single element respectively.

See also: AtomicRadials BetaRadials

Constructor & Destructor Documentation

◆ RadialSet() [1/2]

RadialSet::RadialSet ( )

default

◆ RadialSet() [2/2]

RadialSet::RadialSet ( const RadialSet & other )

deep copy

◆ ~RadialSet()

RadialSet::~RadialSet ( )

virtual

Member Function Documentation

◆ build() [1/5]

virtual void RadialSet::build	(	const int	,
		const int	,
		const double	,
		const double	= `0.1`,
		const double	= `0.01`,
		const int	= `0`,
		std::ofstream *	= `nullptr`,
		const int	= `0`
	)

inlinevirtual

Builds with the truncated spherical Bessel functions.

This is the interface for building the RadialSet with the truncated spherical Bessel functions. See the derived class "SphbesRadials" for the implementation.

Reimplemented in SphbesRadials.

◆ build() [2/5]

virtual void RadialSet::build	(	const int	= `0`,
		const double	= `1.0`,
		const bool	= `false`,
		const int	= `0`,
		const double	= `10.0`,
		const double	= `0.01`,
		const double	= `1e-6`,
		const int	= `0`,
		const std::string	= `""`,
		const std::string	= `"minimal-valence"`,
		std::ofstream * const	= `nullptr`
	)

inlinevirtual

Builds from hydrogen-like radial functions.

Currently only HydrogenRadials objects are supposed to used this interface.

Reimplemented in HydrogenRadials.

◆ build() [3/5]

virtual void RadialSet::build	(	const Numerical_Nonlocal &	,
		const int	= `0`,
		std::ofstream * const	= `nullptr`
	)

inlinevirtual

Builds from a Numerical_Nonlocal object.

Currently nonlocal projectors are read in source_cell and passed to Numerical_Nonlocal objects.

Reimplemented in BetaRadials.

◆ build() [4/5]

virtual void RadialSet::build	(	const std::string &	,
		const int	,
		const double	,
		const double	,
		std::ofstream * const	= `nullptr`,
		const int	= `0`
	)

inlinevirtual

Builds from pseudopotential file.

Currently only PswfcRadials objects are supposed to used this interface.

Reimplemented in PswfcRadials.

◆ build() [5/5]

virtual void RadialSet::build	(	const std::string &	,
		const int	= `0`,
		std::ofstream * const	= `nullptr`,
		const int	= `0`
	)

inlinevirtual

Builds the object from a file.

Currently only AtomicRadials objects are supposed to used this interface.

Reimplemented in AtomicRadials.

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◆ cbegin()

const NumericalRadial * RadialSet::cbegin ( ) const

inline

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◆ cend()

const NumericalRadial * RadialSet::cend ( ) const

inline

◆ chi()

const NumericalRadial & RadialSet::chi	(	const int	l,
		const int	izeta
	)

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◆ cleanup()

void RadialSet::cleanup ( )

protected

Deallocates memory and reset all class members to default values.

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◆ clone()

virtual RadialSet * RadialSet::clone ( ) const

pure virtual

for polymorphic copy

Implemented in AtomicRadials, BetaRadials, HydrogenRadials, PswfcRadials, and SphbesRadials.

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◆ index()

int RadialSet::index	(	const int	l,
		const int	izeta
	)		const

protected

Gets the index in chi_ array from (l,izeta).

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◆ indexing()

void RadialSet::indexing ( )

protected

Builds index_map_ from nzeta_, nzeta_max_ and lmax_.

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◆ itype()

int RadialSet::itype ( ) const

inline

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◆ lmax()

int RadialSet::lmax ( ) const

inline

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◆ nchi()

int RadialSet::nchi ( ) const

inline

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◆ nzeta()

int RadialSet::nzeta ( const int l ) const

inline

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◆ nzeta_max()

int RadialSet::nzeta_max ( ) const

inline

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◆ operator=()

RadialSet & RadialSet::operator= ( const RadialSet & rhs )

deep copy

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◆ rcut_max()

double RadialSet::rcut_max ( ) const

inline

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◆ set_grid()

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

Sets a common grid for all NumericalRadial objects.

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◆ set_rcut_max()

void RadialSet::set_rcut_max ( )

protected

Sets rcut_max_ to be the maximum rcut of all NumericalRadial objects.

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◆ set_transformer()

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

Sets a spherical Bessel transformers for all NumericalRadial objects.

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◆ set_uniform_grid()

void RadialSet::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 NumericalRadial objects.

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◆ symbol()

const std::string & RadialSet::symbol ( ) const

inline

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◆ to_numerical_orbital()

void RadialSet::to_numerical_orbital	(	Numerical_Orbital &	no,
		const int	nk_legacy = `4005`,
		const double	lcao_dk = `0.01`
	)		const

virtual

Overwrites the content of a Numerical_Orbital object with the current object.

This function provides an interface to the corresponding object in the old module_ao.

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◆ write_abacus_orb()

void RadialSet::write_abacus_orb	(	const std::string &	file_name,
		const int	rank = `0`
	)		const

write any RadialSet object to a file in ABACUS numerical atomic orbital format.

This function will write any RadialSet object to file in ABACUS numerical atomic orbital format. However its counterparts,
read_abacus_orb() is in AtomicRadials,
read_beta_upf100() and read_beta_upf201() are in BetaRadials, read_upf_pswfc() is in PswfcRadials,
read_coeff() is in SphbesRadials,
due to read-in procedures always vary from one to another. MPI rank

Parameters

file_name file name

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Member Data Documentation

◆ chi_

NumericalRadial* RadialSet::chi_ = nullptr

protected

array of NumericalRadial objects

◆ index_map_

int* RadialSet::index_map_ = nullptr

protected

A map from (l,izeta) to an index in chi_ array.

An array of nzeta_max_ * (lmax_ + 1) elements which stores the index of chi_ array for each (l,izeta) pair.

◆ itype_

int RadialSet::itype_ = 0

protected

usually the index for element in calculation

◆ lmax_

int RadialSet::lmax_ = -1

protected

maximum angular momentum among all NumericalRadial objects

◆ nchi_

int RadialSet::nchi_ = 0

protected

total number of NumericalRadial objects

◆ nzeta_

int* RadialSet::nzeta_ = nullptr

protected

number of NumericalRadial objects for each angular momentum

◆ nzeta_max_

int RadialSet::nzeta_max_ = 0

protected

maximum number of NumericalRadial objects among each angular momentum

◆ rcut_max_

double RadialSet::rcut_max_ = 0.0

protected

maximum rcut (NOT rmax!) among all NumericalRadial objects

◆ symbol_

std::string RadialSet::symbol_ = ""

protected

usually the chemical symbol

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

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ RadialSet() [1/2]

◆ RadialSet() [2/2]

◆ ~RadialSet()

Member Function Documentation

◆ build() [1/5]

◆ build() [2/5]

◆ build() [3/5]

◆ build() [4/5]

◆ build() [5/5]

◆ cbegin()

◆ cend()

◆ chi()

◆ cleanup()

◆ clone()

◆ index()

◆ indexing()

◆ itype()

◆ lmax()

◆ nchi()

◆ nzeta()

◆ nzeta_max()

◆ operator=()

◆ rcut_max()

◆ set_grid()

◆ set_rcut_max()

◆ set_transformer()

◆ set_uniform_grid()

◆ symbol()

◆ to_numerical_orbital()

◆ write_abacus_orb()

Member Data Documentation

◆ chi_

◆ index_map_

◆ itype_

◆ lmax_

◆ nchi_

◆ nzeta_

◆ nzeta_max_

◆ rcut_max_

◆ symbol_