Numerical radials from spherical Bessel coefficients. More...

#include <sphbes_radials.h>

Inheritance diagram for SphbesRadials:

Collaboration diagram for SphbesRadials:

Public Member Functions
	SphbesRadials ()

	SphbesRadials (const SphbesRadials &other)

SphbesRadials &	operator= (const SphbesRadials &rhs)

SphbesRadials *	clone () const
	for polymorphic copy

	~SphbesRadials ()

void	build (const std::string &file, const double dr=0.01, const int itype=0, std::ofstream *ptr_log=nullptr, const int rank=0)
	Builds the class from a spherical Bessel coefficient file.

void	build (const int lmax, const int nbes, const double rcut, const double sigma, const double dr=0.01, const int itype=0, std::ofstream *ptr_log=nullptr, const int rank=0)
	Builds the class with truncated spherical Bessel functions.

Getters
double	sigma () const

double	dr () const

std::vector< double > const &	coeff (const int l, const int izeta) const

Public Member Functions inherited from RadialSet
	RadialSet ()=default

	RadialSet (const RadialSet &)
	deep copy

RadialSet &	operator= (const RadialSet &)
	deep 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.

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.

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

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

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.

Private Member Functions
void	read_coeff (std::ifstream &ifs, std::ofstream *ptr_log=nullptr, const int rank=0)
	Reads spherical Bessel coefficients, cutoff radius & smoothing parameter from a file stream.

void	build_radset (const bool normalize=true)

std::string	extract (std::string const &str, std::string const &keyword)
	Extracts a substring (VALUE) from a string of the form KEYWORD=" VALUE ".

std::vector< std::string >	split (std::string const &str, const char *delim=" \n\t")
	Splits a string into a vector of substrings with given delimiters.

std::vector< double >	sphbes_comb (const int l, std::vector< double > const &coeff_q, double rcut, double dr, std::vector< double > const &q)
	Computes the combination of spherical Bessel functions on a uniform grid.

double	smooth (double r, double rcut, double sigma)
	Smoothing function.

Private Attributes
double	sigma_ = 0.0
	Smoothing parameter.

double	dr_ = 0.01
	Radial grid spacing.

std::map< std::pair< int, int >, std::vector< double > >	coeff_
	Spherical Bessel coefficients coeff_[{l,zeta}][q].

Additional Inherited Members
Protected Member Functions inherited from RadialSet
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 inherited from RadialSet
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

Numerical radials from spherical Bessel coefficients.

Constructor & Destructor Documentation

◆ SphbesRadials() [1/2]

SphbesRadials::SphbesRadials ( )

inline

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◆ SphbesRadials() [2/2]

SphbesRadials::SphbesRadials ( const SphbesRadials & other )

inline

◆ ~SphbesRadials()

SphbesRadials::~SphbesRadials ( )

inline

Member Function Documentation

◆ build() [1/2]

void SphbesRadials::build	(	const int	lmax,
		const int	nbes,
		const double	rcut,
		const double	sigma,
		const double	dr = `0.01`,
		const int	itype = `0`,
		std::ofstream *	ptr_log = `nullptr`,
		const int	rank = `0`
	)

virtual

Builds the class with truncated spherical Bessel functions.

Instead of reading spherical Bessel coefficients from a file, an alternative way to build the class is to have each truncated spherical Bessel function as a NumericalRadial object.

Parameters

[in]	lmax	maximum angular momentum
[in]	nbes	number of truncated spherical Bessel functions
[in]	itype	element index in calculation
[in]	dr	radial grid spacing
[in]	ptr_log	output file stream for logging
[in]	rank	MPI rank

Reimplemented from RadialSet.

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◆ build() [2/2]

void SphbesRadials::build	(	const std::string &	file,
		const double	dr = `0.01`,
		const int	itype = `0`,
		std::ofstream *	ptr_log = `nullptr`,
		const int	rank = `0`
	)

Builds the class from a spherical Bessel coefficient file.

Parameters

[in]	file	orbital file name
[in]	itype	element index in calculation
[in]	dr	radial grid spacing
[in]	ptr_log	output file stream for logging
[in]	rank	MPI rank

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◆ build_radset()

void SphbesRadials::build_radset ( const bool normalize = true )

private

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◆ clone()

SphbesRadials * SphbesRadials::clone ( ) const

inlinevirtual

for polymorphic copy

Implements RadialSet.

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◆ coeff()

std::vector< double > const & SphbesRadials::coeff	(	const int	l,
		const int	izeta
	)		const

inline

◆ dr()

double SphbesRadials::dr ( ) const

inline

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◆ extract()

std::string SphbesRadials::extract	(	std::string const &	str,
		std::string const &	keyword
	)

private

Extracts a substring (VALUE) from a string of the form KEYWORD=" VALUE ".

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◆ operator=()

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

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◆ read_coeff()

void SphbesRadials::read_coeff	(	std::ifstream &	ifs,
		std::ofstream *	ptr_log = `nullptr`,
		const int	rank = `0`
	)

private

Reads spherical Bessel coefficients, cutoff radius & smoothing parameter from a file stream.

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◆ sigma()

double SphbesRadials::sigma ( ) const

inline

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◆ smooth()

double SphbesRadials::smooth	(	double	r,
		double	rcut,
		double	sigma
	)

private

Smoothing function.

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◆ sphbes_comb()

std::vector< double > SphbesRadials::sphbes_comb	(	const int	l,
		std::vector< double > const &	coeff_q,
		double	rcut,
		double	dr,
		std::vector< double > const &	q
	)

private

Computes the combination of spherical Bessel functions on a uniform grid.

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◆ split()

std::vector< std::string > SphbesRadials::split	(	std::string const &	str,
		const char *	delim = `" \n\t"`
	)

private

Splits a string into a vector of substrings with given delimiters.

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Member Data Documentation

◆ coeff_

std::map<std::pair<int,int>, std::vector<double> > SphbesRadials::coeff_

private

Spherical Bessel coefficients coeff_[{l,zeta}][q].

◆ dr_

double SphbesRadials::dr_ = 0.01

private

Radial grid spacing.

◆ sigma_

double SphbesRadials::sigma_ = 0.0

private

Smoothing parameter.

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SphbesRadials() [1/2]

◆ SphbesRadials() [2/2]

◆ ~SphbesRadials()

Member Function Documentation

◆ build() [1/2]

◆ build() [2/2]

◆ build_radset()

◆ clone()

◆ coeff()

◆ dr()

◆ extract()

◆ operator=()

◆ read_coeff()

◆ sigma()

◆ smooth()

◆ sphbes_comb()

◆ split()

Member Data Documentation

◆ coeff_

◆ dr_

◆ sigma_