AtomicRadials Class Reference

The radial part of numerical atomic orbitals of a single element. More...

#include <atomic_radials.h>

Inheritance diagram for AtomicRadials:

Collaboration diagram for AtomicRadials:

Public Member Functions
	AtomicRadials ()
	AtomicRadials (const AtomicRadials &other)
AtomicRadials &	operator= (const AtomicRadials &rhs)
AtomicRadials *	clone () const
	for polymorphic copy
	~AtomicRadials ()
void	build (const std::string &file, const int itype=0, std::ofstream *ptr_log=nullptr, const int rank=0)
	Build the class from an orbital file.
void	build (RadialSet *const other, const int itype, const double rcut)
double	orb_ecut () const
	Get the energy cutoff as given by the orbital file.
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 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.
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_abacus_orb (std::ifstream &ifs, std::ofstream *ptr_log=nullptr, const int rank=0)
	Read the orbital file in the ABACUS format.

Private Attributes
double	orb_ecut_
	energy cutoff as given by the orbital file

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

The radial part of numerical atomic orbitals of a single element.

This class represents the radial part of all numerical atomic orbitals of a single element as read from an orbital file.

See also

RadialSet

Usage:

int element_index = 1;
std::ofstream ofs_log("/path/to/log/file");
std::string orb_file = "/path/to/orbital/file";

AtomicRadials O_radials;
O_radials.build(orb_file, element_index, ofs_log, GlobalV::MY_RANK);

Constructor & Destructor Documentation

AtomicRadials() [1/2]

AtomicRadials::AtomicRadials ( )

inline

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AtomicRadials() [2/2]

AtomicRadials::AtomicRadials ( const AtomicRadials &  other )

inline

~AtomicRadials()

AtomicRadials::~AtomicRadials ( )

inline

Member Function Documentation

build() [1/2]

void AtomicRadials::build ( const std::string &  file, const int  itype = 0, std::ofstream *  ptr_log = nullptr, const int  rank = 0  )

virtual

Build the class from an orbital file.

Parameters

file	orbital file name
itype	element index in calculation
ptr_log	output file stream for logging
rank	MPI rank

Reimplemented from RadialSet.

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build() [2/2]

void AtomicRadials::build	(	RadialSet *const	other,
		const int	itype,
		const double	rcut
	)

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clone()

AtomicRadials * AtomicRadials::clone ( ) const

inlinevirtual

for polymorphic copy

Implements RadialSet.

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operator=()

AtomicRadials & AtomicRadials::operator=

(

const AtomicRadials &

rhs

)

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orb_ecut()

double AtomicRadials::orb_ecut ( ) const

inline

Get the energy cutoff as given by the orbital file.

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read_abacus_orb()

void AtomicRadials::read_abacus_orb ( std::ifstream &  ifs, std::ofstream *  ptr_log = nullptr, const int  rank = 0  )

private

Read the orbital file in the ABACUS format.

Parameters

ifs	input file stream from orbital file
ptr_log	output file stream for logging
rank	MPI rank

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Member Data Documentation

orb_ecut_

double AtomicRadials::orb_ecut_

private

energy cutoff as given by the orbital file

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