#include <two_center_table.h>

Collaboration diagram for TwoCenterTable:

Public Member Functions
	TwoCenterTable ()=default

	~TwoCenterTable ()

	TwoCenterTable (const TwoCenterTable &)=delete

TwoCenterTable &	operator= (const TwoCenterTable &)=delete

void	build (const RadialCollection &bra, const RadialCollection &ket, const char op, const int nr, const double cutoff)

int	nchi_ket (const int itype, const int l) const
	number of NumericalRadial objects in the ket with given itype and l

int	lmax_ket () const
	maximum angular momentum of the ket

size_t	memory () const
	Returns the amount of heap memory used by this class (in bytes).

Getters
char	op () const

int	nr () const
	returns the number of radial points of each table

int	ntab () const

double	rmax () const
	returns the radius cutoff of the table

const double *	table (const int itype1, const int l1, const int izeta1, const int itype2, const int l2, const int izeta2, const int l, const bool deriv=false) const
	gets the read-only pointer to a specific table

void	lookup (const int itype1, const int l1, const int izeta1, const int itype2, const int l2, const int izeta2, const int l, const double R, double val, double dval=nullptr) const

Private Types
typedef void(TwoCenterTable::*	looped_func) (const NumericalRadial , const NumericalRadial , const int l)

Private Member Functions
int &	table_index (const NumericalRadial ptr_rad1, const NumericalRadial ptr_rad2, const int l)
	returns the row-index of the table corresponding to the given two radial functions and l

void	cleanup ()
	deallocates memory and reset variables to default.

bool	is_present (const int itype1, const int l1, const int izeta1, const int itype2, const int l2, const int izeta2, const int l) const
	returns whether the given indices map to an entry in the table

double	dfact (int l) const
	double factorial

void	two_center_loop (const RadialCollection &bra, const RadialCollection &ket, looped_func f)
	loop-execute a function over all pairwise radial functions & l with non-vanishing Gaunt coefficients

void	_indexing (const NumericalRadial it1, const NumericalRadial it2, const int l)
	various looped functions during the construction of table

void	_tabulate (const NumericalRadial it1, const NumericalRadial it2, const int l)

Private Attributes
char	op_ = '\0'
	operator associated with the present table

int	ntab_ = 0
	number of table entries

int	nr_ = 0
	number of radial points of each table

double	rmax_ = 0.0
	cutoff radius of the table

double *	rgrid_ = nullptr

container::Tensor	nchi_ket_ {container::DataType::DT_INT, container::TensorShape({0})}
	Table of size ntype x lmax that stores the number of radial functions of given type and l.

container::Tensor	table_ {container::DataType::DT_DOUBLE, container::TensorShape({0})}
	two-center integral radial table, stored as a row-major matrix

container::Tensor	dtable_ {container::DataType::DT_DOUBLE, container::TensorShape({0})}
	derivative table generated from cubic spline interpolation

container::Tensor	index_map_ {container::DataType::DT_INT, container::TensorShape({0})}
	map (itype1, l1, izeta1, itype2, l2, izeta2, l) to a row index in the table

Member Typedef Documentation

◆ looped_func

typedef void(TwoCenterTable::* TwoCenterTable::looped_func) (const NumericalRadial *, const NumericalRadial *, const int l)

private

Constructor & Destructor Documentation

◆ TwoCenterTable() [1/2]

TwoCenterTable::TwoCenterTable ( )

default

◆ ~TwoCenterTable()

TwoCenterTable::~TwoCenterTable ( )

inline

◆ TwoCenterTable() [2/2]

TwoCenterTable::TwoCenterTable ( const TwoCenterTable & )

delete

Member Function Documentation

◆ _indexing()

void TwoCenterTable::_indexing	(	const NumericalRadial *	it1,
		const NumericalRadial *	it2,
		const int	l
	)

private

various looped functions during the construction of table

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◆ _tabulate()

void TwoCenterTable::_tabulate	(	const NumericalRadial *	it1,
		const NumericalRadial *	it2,
		const int	l
	)

private

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◆ build()

void TwoCenterTable::build	(	const RadialCollection &	bra,
		const RadialCollection &	ket,
		const char	op,
		const int	nr,
		const double	cutoff
	)

Parameters

[in]	bra	radial collection involved in <bra\|op\|ket>
[in]	ket	radial collection involved in <bra\|op\|ket>
[in]	op	operator of the two-center integral
[in]	nr	number of table grid points
[in]	cutoff	cutoff radius of the table

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◆ cleanup()

void TwoCenterTable::cleanup ( )

private

deallocates memory and reset variables to default.

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◆ dfact()

double TwoCenterTable::dfact ( int l ) const

private

double factorial

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◆ is_present()

bool TwoCenterTable::is_present	(	const int	itype1,
		const int	l1,
		const int	izeta1,
		const int	itype2,
		const int	l2,
		const int	izeta2,
		const int	l
	)		const

private

returns whether the given indices map to an entry in the table

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◆ lmax_ket()

int TwoCenterTable::lmax_ket ( ) const

inline

maximum angular momentum of the ket

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◆ lookup()

void TwoCenterTable::lookup	(	const int	itype1,
		const int	l1,
		const int	izeta1,
		const int	itype2,
		const int	l2,
		const int	izeta2,
		const int	l,
		const double	R,
		double *	val,
		double *	dval = `nullptr`
	)		const

returns the operator of the two-center integral

Parameters

[in]	itype1	element index of chi1
[in]	l1	angular momentum of chi1
[in]	izeta1	zeta number of chi1
[in]	itype2	element index of chi2
[in]	l2	angular momentum of chi2
[in]	izeta2	zeta number of chi2
[in]	l	angular momentum of the entry
[in]	R	distance between the two centers
[out]	val	interpolated values from table_
[out]	dval	interpolated values from dtable_

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◆ memory()

size_t TwoCenterTable::memory ( ) const

inline

Returns the amount of heap memory used by this class (in bytes).

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◆ nchi_ket()

int TwoCenterTable::nchi_ket	(	const int	itype,
		const int	l
	)		const

inline

number of NumericalRadial objects in the ket with given itype and l

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◆ nr()

int TwoCenterTable::nr ( ) const

inline

returns the number of radial points of each table

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◆ ntab()

int TwoCenterTable::ntab ( ) const

inline

returns the operator of the two-center integral

◆ op()

char TwoCenterTable::op ( ) const

inline

returns the operator of the two-center integral

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◆ operator=()

TwoCenterTable & TwoCenterTable::operator= ( const TwoCenterTable & )

delete

◆ rmax()

double TwoCenterTable::rmax ( ) const

inline

returns the radius cutoff of the table

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◆ table()

const double * TwoCenterTable::table	(	const int	itype1,
		const int	l1,
		const int	izeta1,
		const int	itype2,
		const int	l2,
		const int	izeta2,
		const int	l,
		const bool	deriv = `false`
	)		const

gets the read-only pointer to a specific table

Parameters

[in]	itype1	element index of chi1
[in]	l1	angular momentum of chi1
[in]	izeta1	zeta number of chi1
[in]	itype2	element index of chi2
[in]	l2	angular momentum of chi2
[in]	izeta2	zeta number of chi2
[in]	l	angular momentum of the entry
[in]	deriv	if true, return the derivative table

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◆ table_index()

int & TwoCenterTable::table_index	(	const NumericalRadial *	ptr_rad1,
		const NumericalRadial *	ptr_rad2,
		const int	l
	)

private

returns the row-index of the table corresponding to the given two radial functions and l

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◆ two_center_loop()

void TwoCenterTable::two_center_loop	(	const RadialCollection &	bra,
		const RadialCollection &	ket,
		looped_func	f
	)

private

loop-execute a function over all pairwise radial functions & l with non-vanishing Gaunt coefficients

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Member Data Documentation

◆ dtable_

container::Tensor TwoCenterTable::dtable_ {container::DataType::DT_DOUBLE, container::TensorShape({0})}

private

derivative table generated from cubic spline interpolation

◆ index_map_

container::Tensor TwoCenterTable::index_map_ {container::DataType::DT_INT, container::TensorShape({0})}

private

map (itype1, l1, izeta1, itype2, l2, izeta2, l) to a row index in the table

◆ nchi_ket_

container::Tensor TwoCenterTable::nchi_ket_ {container::DataType::DT_INT, container::TensorShape({0})}

private

Table of size ntype x lmax that stores the number of radial functions of given type and l.

◆ nr_

int TwoCenterTable::nr_ = 0

private

number of radial points of each table

◆ ntab_

int TwoCenterTable::ntab_ = 0

private

number of table entries

◆ op_

char TwoCenterTable::op_ = '\0'

private

operator associated with the present table

◆ rgrid_

double* TwoCenterTable::rgrid_ = nullptr

private

◆ rmax_

double TwoCenterTable::rmax_ = 0.0

private

cutoff radius of the table

◆ table_

container::Tensor TwoCenterTable::table_ {container::DataType::DT_DOUBLE, container::TensorShape({0})}

private

two-center integral radial table, stored as a row-major matrix

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

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

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ looped_func

Constructor & Destructor Documentation

◆ TwoCenterTable() [1/2]

◆ ~TwoCenterTable()

◆ TwoCenterTable() [2/2]

Member Function Documentation

◆ _indexing()

◆ _tabulate()

◆ build()

◆ cleanup()

◆ dfact()

◆ is_present()

◆ lmax_ket()

◆ lookup()

◆ memory()

◆ nchi_ket()

◆ nr()

◆ ntab()

◆ op()

◆ operator=()

◆ rmax()

◆ table()

◆ table_index()

◆ two_center_loop()

Member Data Documentation

◆ dtable_

◆ index_map_

◆ nchi_ket_

◆ nr_

◆ ntab_

◆ op_

◆ rgrid_

◆ rmax_

◆ table_