#include <pswfc_radials.h>

Inheritance diagram for PswfcRadials:

Collaboration diagram for PswfcRadials:

Public Member Functions
	PswfcRadials ()

PswfcRadials &	operator= (const PswfcRadials &rhs)

PswfcRadials *	clone () const
	for polymorphic copy

	~PswfcRadials ()

void	build (const std::string &file="", const int itype=0, const double screening_coeff=0.1, const double conv_thr=1e-10, std::ofstream *ptr_log=nullptr, const int rank=0)
	central function to build RadialCollection from ONCVPSP program generated pseudopotential file

void	read_upf_pswfc (std::ifstream &ifs, const double screening_coeff, const double conv_thr, std::ofstream *ptr_log=nullptr, const int rank=0)
	read ONCVPSP program generated pseudopotential file, and store the radial functions in RadialCollection

double	radial_norm (const std::vector< double > rgrid, const std::vector< double > rvalue)
	returns the norm of the radial function

bool	startswith (std::string word, std::string pattern)
	python-like startswith function

std::string	read_keyword_value (std::ifstream &ifs, std::string word)
	read value from attributes in HTML-like format

std::string	steal_from_quotes (std::string word)
	steal string from quotes

std::string	steal_from_quotes (std::ifstream &ifs, std::string word)
	steal string from quotes

double	cut_to_convergence (const std::vector< double > &rgrid, std::vector< double > &rvalue, const double &conv_thr)
	cut radial function to convergence

void	smooth (std::vector< double > &rgrid, std::vector< double > &rvalue, const double sigma=0.1)
	smooth the radial function to avoid high frequency noise in FFT-spherical bessel transform

std::vector< double >	pswfc_prepossess (std::map< std::pair< int, int >, std::vector< double > > &pswfc_map, const double conv_thr=1e-6)
	call cut_to_convergence for each (l,zeta) corresponding orbital in std::map, then zero-padding to the maximal r, generate a grid

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 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.

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.

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.

Constructor & Destructor Documentation

◆ PswfcRadials()

PswfcRadials::PswfcRadials ( )

inline

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◆ ~PswfcRadials()

PswfcRadials::~PswfcRadials ( )

inline

Member Function Documentation

◆ build()

void PswfcRadials::build	(	const std::string &	file = `""`,
		const int	itype = `0`,
		const double	screening_coeff = `0.1`,
		const double	conv_thr = `1e-10`,
		std::ofstream *	ptr_log = `nullptr`,
		const int	rank = `0`
	)

virtual

central function to build RadialCollection from ONCVPSP program generated pseudopotential file

Parameters

file	file name of pseudopotential file
itype	atomic type, indiced in UnitCell class
screening_coeff	screening coefficient of pseudowavefunction
conv_thr	convergence threshold of norm of pseudowavefunction, see function cut_to_convergence for details
ptr_log	output file stream for logging
rank	MPI rank

Reimplemented from RadialSet.

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◆ clone()

PswfcRadials * PswfcRadials::clone ( ) const

inlinevirtual

for polymorphic copy

Implements RadialSet.

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◆ cut_to_convergence()

double PswfcRadials::cut_to_convergence	(	const std::vector< double > &	rgrid,
		std::vector< double > &	rvalue,
		const double &	conv_thr
	)

cut radial function to convergence

Parameters

rgrid	radial grid
rvalue	radial function
conv_thr	convergence of norm of radial function

Returns: cutoff radius

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◆ operator=()

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

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◆ pswfc_prepossess()

std::vector< double > PswfcRadials::pswfc_prepossess	(	std::map< std::pair< int, int >, std::vector< double > > &	pswfc_map,
		const double	conv_thr = `1e-6`
	)

call cut_to_convergence for each (l,zeta) corresponding orbital in std::map, then zero-padding to the maximal r, generate a grid

Parameters

pswfc_map a map of (l,zeta) corresponding orbital

Returns: a vector of radial grid

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◆ radial_norm()

double PswfcRadials::radial_norm	(	const std::vector< double >	rgrid,
		const std::vector< double >	rvalue
	)

returns the norm of the radial function

Parameters

rgrid	radial grid
rvalue	radial function

Returns: norm of the radial function

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◆ read_keyword_value()

std::string PswfcRadials::read_keyword_value	(	std::ifstream &	ifs,
		std::string	word
	)

read value from attributes in HTML-like format

Parameters

ifs	input file stream
word	as it is

Returns: value of the attribute

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◆ read_upf_pswfc()

void PswfcRadials::read_upf_pswfc	(	std::ifstream &	ifs,
		const double	screening_coeff,
		const double	conv_thr,
		std::ofstream *	ptr_log = `nullptr`,
		const int	rank = `0`
	)

read ONCVPSP program generated pseudopotential file, and store the radial functions in RadialCollection

Parameters

ifs	input file stream from orbital file
screening_coeff	screening coefficient of pseudowavefunction
conv_thr	convergence threshold of norm of pseudowavefunction, see function cut_to_convergence for details
ptr_log	output file stream for logging
rank	MPI rank

Parameters

ifs	input file stream from orbital file
screening_coeff	screening coefficient
conv_thr	convergence threshold
ptr_log	output file stream for logging
rank	MPI rank

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◆ smooth()

void PswfcRadials::smooth	(	std::vector< double > &	rgrid,
		std::vector< double > &	rvalue,
		const double	sigma = `0.1`
	)

smooth the radial function to avoid high frequency noise in FFT-spherical bessel transform

Parameters

rgrid	radial grid
rvalue	radial function
sigma	sigma of the Gaussian kernel

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◆ startswith()

bool PswfcRadials::startswith	(	std::string	word,
		std::string	pattern
	)

python-like startswith function

Parameters

word	as it is
pattern	pattern to be matched

Returns: true if word starts with pattern

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◆ steal_from_quotes() [1/2]

std::string PswfcRadials::steal_from_quotes	(	std::ifstream &	ifs,
		std::string	word
	)

steal string from quotes

Parameters

ifs	input file stream
word	as it is

Returns: string between quotes

◆ steal_from_quotes() [2/2]

std::string PswfcRadials::steal_from_quotes ( std::string word )

steal string from quotes

Parameters

word as it is

Returns: string between quotes

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

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

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ PswfcRadials()

◆ ~PswfcRadials()

Member Function Documentation

◆ build()

◆ clone()

◆ cut_to_convergence()

◆ operator=()

◆ pswfc_prepossess()

◆ radial_norm()

◆ read_keyword_value()

◆ read_upf_pswfc()

◆ smooth()

◆ startswith()

◆ steal_from_quotes() [1/2]

◆ steal_from_quotes() [2/2]