hamilt::AtomPair< T > Class Template Reference

#include <atom_pair.h>

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Public Member Functions
	AtomPair (const int &atom_i_, const int &atom_j_, const Parallel_Orbitals *paraV_, T *existed_matrix=nullptr)
	AtomPair (const int &atom_i_, const int &atom_j_, const int &rx, const int &ry, const int &rz, const Parallel_Orbitals *paraV_, T *existed_array=nullptr)
	AtomPair (const int &atom_i_, const int &atom_j_, const ModuleBase::Vector3< int > &R_index, const Parallel_Orbitals *paraV_, T *existed_array=nullptr)
	AtomPair (const int &atom_i, const int &atom_j, const int *row_atom_begin, const int *col_atom_begin, const int &natom, T *existed_matrix=nullptr)
	AtomPair (const int &atom_i, const int &atom_j, const int &rx, const int &ry, const int &rz, const int *row_atom_begin, const int *col_atom_begin, const int &natom, T *existed_matrix=nullptr)
	AtomPair (const AtomPair< T > &other, T *data_pointer=nullptr)
	AtomPair (AtomPair &&other) noexcept
	AtomPair (const int &atom_i_, const int &atom_j_)
	~AtomPair ()
void	allocate (T *data_array=nullptr, bool if_zero=false)
	allocate memory for all the BaseMatrix
void	set_zero ()
	set values in every BaseMatrix to zero
int	get_begin_row () const
	get begin index of this AtomPair
int	get_begin_col () const
int	get_col_size () const
	get col_size for this AtomPair
int	get_row_size () const
	get row_size for this AtomPair
int	get_atom_i () const
	get atom_i and atom_j for this AtomPair
int	get_atom_j () const
void	set_size (const int &col_size_in, const int &row_size_in)
	set col_size and row_size
int	get_size () const
	get size = col_size * row_size
const Parallel_Orbitals *	get_paraV () const
	get Parallel_Orbitals pointer of this AtomPair for checking 2d-block parallel
void	set_paraV (const Parallel_Orbitals *paraV_in)
	set Parallel_Orbitals pointer of this AtomPair for checking 2d-block parallel
bool	identify (const AtomPair< T > &other) const
	use atom_i and atom_j to identify the atom-pair
bool	identify (const int &atom_i_, const int &atom_j_) const
BaseMatrix< T > &	get_HR_values (int rx_in, int ry_in, int rz_in)
	get target BaseMatrix of target cell for const AtomPair, it will return a const BaseMatrix<T> object, and if not found, it will throw a error message for non-const AtomPair, it will return a BaseMatrix<T> object, and if not found, it will insert a new one and return it
const BaseMatrix< T > &	get_HR_values (int rx_in, int ry_in, int rz_in) const
BaseMatrix< T > &	get_HR_values (const int &index) const
	get target BaseMatrix of index of this->values it will return a BaseMatrix<T> object, and if not found, it will throw a error message
ModuleBase::Vector3< int >	get_R_index (const int &index) const
ModuleBase::Vector3< int >	get_R_index () const
int	find_R (const int &rx_in, const int &ry_in, const int &rz_in) const
int	find_R (const ModuleBase::Vector3< int > &R_in) const
const BaseMatrix< T > *	find_matrix (const int &rx_in, const int &ry_in, const int &rz_in) const
BaseMatrix< T > *	find_matrix (const int &rx_in, const int &ry_in, const int &rz_in)
const BaseMatrix< T > *	find_matrix (const ModuleBase::Vector3< int > &R_in) const
BaseMatrix< T > *	find_matrix (const ModuleBase::Vector3< int > &R_in)
T &	get_value (const int &i) const
T &	get_value (const int &row, const int &col) const
std::tuple< std::vector< int >, T * >	get_matrix_values (int ir=-1) const
	get values of this->values[ir] for a whole matrix
T *	get_pointer (int ir=-1) const
	get pointer of value from a submatrix
void	convert_add (const BaseMatrix< T > &target, int rx_in, int ry_in, int rz_in)
void	merge (const AtomPair< T > &other, bool skip_R=false)
	merge another AtomPair to this AtomPair
void	merge_to_gamma ()
	merge all values in this AtomPair to one BaseMatrix with R-index (0, 0, 0) in this case, H_gamma = sum_{R} H_R will be saved in this->values[0]
void	add_to_matrix (std::complex< T > *hk, const int ld_hk, const std::complex< T > &kphase, const int hk_type=0) const
	Add this->value[current_R] * kphase as a block matrix of hk.
void	add_to_matrix (T *hk, const int ld_hk, const T &kphase, const int hk_type=0) const
	Add this->value[current_R] * kphase as a block matrix of hk. for non-collinear spin case only.
void	add_from_matrix (const std::complex< T > *hk, const int ld_hk, const std::complex< T > &kphase, const int hk_type=0)
void	add_from_matrix (const T *hk, const int ld_hk, const T &kphase, const int hk_type=0)
void	add_to_array (std::complex< T > *target_array, const std::complex< T > &kphase) const
	Add this->value[current_R] * kphase to an array. T = double or float.
void	add_to_array (T *target_array, const T &kphase) const
	Add this->value[current_R] * kphase to an array. for non-collinear spin case only (T = std::complex<double> or complex<float>)
bool	operator< (const AtomPair &other) const
AtomPair &	operator= (const AtomPair &other)
AtomPair &	operator= (AtomPair &&other) noexcept
size_t	get_R_size () const
size_t	get_memory_size () const
	get total memory size of AtomPair

Private Attributes
std::vector< ModuleBase::Vector3< int > >	R_index
std::vector< BaseMatrix< T > >	values
const Parallel_Orbitals *	paraV = nullptr
int	current_R = 0
int	atom_i = -1
int	atom_j = -1
int	row_ap = -1
int	col_ap = -1
int	row_size = 0
int	col_size = 0

Detailed Description

template<typename T>
class hamilt::AtomPair< T >

Class: AtomPair

the simplest way to use this class is:
{
    AtomPair<T> atom_pair(atom_i, atom_j);
    atom_pair.set_size(row_size, col_size);
    const int rx = 0, ry = 0, rz = 0;
    auto tmp_matrix = atom_pair.get_HR_values(rx, ry, rz);

1. save array to tmp_matrix std::vector<T> local_matrix_ij = ...; tmp_matrix.add_array(local_matrix_ij.data());
2. get pointer of tmp_matrix and save array to it T* tmp_matrix_pointer = tmp_matrix.get_pointer(); for(int orb_i = 0;orb_i

Constructor & Destructor Documentation

AtomPair() [1/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const int &	atom_i_,
		const int &	atom_j_,
		const Parallel_Orbitals *	paraV_,
		T *	existed_matrix = nullptr
	)

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AtomPair() [2/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const int &	atom_i_,
		const int &	atom_j_,
		const int &	rx,
		const int &	ry,
		const int &	rz,
		const Parallel_Orbitals *	paraV_,
		T *	existed_array = nullptr
	)

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AtomPair() [3/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const int &	atom_i_,
		const int &	atom_j_,
		const ModuleBase::Vector3< int > &	R_index,
		const Parallel_Orbitals *	paraV_,
		T *	existed_array = nullptr
	)

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AtomPair() [4/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const int &	atom_i,
		const int &	atom_j,
		const int *	row_atom_begin,
		const int *	col_atom_begin,
		const int &	natom,
		T *	existed_matrix = nullptr
	)

AtomPair() [5/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const int &	atom_i,
		const int &	atom_j,
		const int &	rx,
		const int &	ry,
		const int &	rz,
		const int *	row_atom_begin,
		const int *	col_atom_begin,
		const int &	natom,
		T *	existed_matrix = nullptr
	)

AtomPair() [6/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const AtomPair< T > &	other,
		T *	data_pointer = nullptr
	)

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AtomPair() [7/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair ( AtomPair< T > &&  other )

noexcept

AtomPair() [8/8]

template<typename T >

hamilt::AtomPair< T >::AtomPair	(	const int &	atom_i_,
		const int &	atom_j_
	)

~AtomPair()

template<typename T >

hamilt::AtomPair< T >::~AtomPair

(

)

Member Function Documentation

add_from_matrix() [1/2]

template<typename T >

void hamilt::AtomPair< T >::add_from_matrix	(	const std::complex< T > *	hk,
		const int	ld_hk,
		const std::complex< T > &	kphase,
		const int	hk_type = 0
	)

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add_from_matrix() [2/2]

template<typename T >

void hamilt::AtomPair< T >::add_from_matrix	(	const T *	hk,
		const int	ld_hk,
		const T &	kphase,
		const int	hk_type = 0
	)

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add_to_array() [1/2]

template<typename T >

void hamilt::AtomPair< T >::add_to_array	(	std::complex< T > *	target_array,
		const std::complex< T > &	kphase
	)		const

Add this->value[current_R] * kphase to an array. T = double or float.

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add_to_array() [2/2]

template<typename T >

void hamilt::AtomPair< T >::add_to_array	(	T *	target_array,
		const T &	kphase
	)		const

Add this->value[current_R] * kphase to an array. for non-collinear spin case only (T = std::complex<double> or complex<float>)

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add_to_matrix() [1/2]

template<typename T >

void hamilt::AtomPair< T >::add_to_matrix	(	std::complex< T > *	hk,
		const int	ld_hk,
		const std::complex< T > &	kphase,
		const int	hk_type = 0
	)		const

Add this->value[current_R] * kphase as a block matrix of hk.

For row major dense matrix (hk_type == 0): value[current_R][i*col_size+j] -> hk[(row_ap+i) * ld_hk + col_ap + j] For column major dense matrix (hk_type == 1): value[current_R][i*col_size+j] -> hk[row_ap + i + (col_ap+j) * ld_hk] For sparse matrix (hk_type == 2): not implemented yet

Parameters

hk	Pointer to the target matrix.
ld_hk	Leading dimension of the target matrix.
kphase	Complex scalar to be multiplied with the block matrix.
hk_type	The type of matrix layout (default: 0).

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add_to_matrix() [2/2]

template<typename T >

void hamilt::AtomPair< T >::add_to_matrix	(	T *	hk,
		const int	ld_hk,
		const T &	kphase,
		const int	hk_type = 0
	)		const

Add this->value[current_R] * kphase as a block matrix of hk. for non-collinear spin case only.

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allocate()

template<typename T >

void hamilt::AtomPair< T >::allocate	(	T *	data_array = nullptr,
		bool	if_zero = false
	)

allocate memory for all the BaseMatrix

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convert_add()

template<typename T >

void hamilt::AtomPair< T >::convert_add	(	const BaseMatrix< T > &	target,
		int	rx_in,
		int	ry_in,
		int	rz_in
	)

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find_matrix() [1/4]

template<typename T >

BaseMatrix< T > * hamilt::AtomPair< T >::find_matrix	(	const int &	rx_in,
		const int &	ry_in,
		const int &	rz_in
	)

find_matrix() [2/4]

template<typename T >

const BaseMatrix< T > * hamilt::AtomPair< T >::find_matrix	(	const int &	rx_in,
		const int &	ry_in,
		const int &	rz_in
	)		const

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find_matrix() [3/4]

template<typename T >

BaseMatrix< T > * hamilt::AtomPair< T >::find_matrix

(

const ModuleBase::Vector3< int > &

R_in

)

find_matrix() [4/4]

template<typename T >

const BaseMatrix< T > * hamilt::AtomPair< T >::find_matrix

(

const ModuleBase::Vector3< int > &

R_in

)

const

find_R() [1/2]

template<typename T >

int hamilt::AtomPair< T >::find_R	(	const int &	rx_in,
		const int &	ry_in,
		const int &	rz_in
	)		const

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find_R() [2/2]

template<typename T >

int hamilt::AtomPair< T >::find_R

(

const ModuleBase::Vector3< int > &

R_in

)

const

get_atom_i()

template<typename T >

int hamilt::AtomPair< T >::get_atom_i

(

)

const

get atom_i and atom_j for this AtomPair

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get_atom_j()

template<typename T >

int hamilt::AtomPair< T >::get_atom_j

(

)

const

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get_begin_col()

template<typename T >

int hamilt::AtomPair< T >::get_begin_col ( ) const

inline

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get_begin_row()

template<typename T >

int hamilt::AtomPair< T >::get_begin_row ( ) const

inline

get begin index of this AtomPair

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get_col_size()

template<typename T >

int hamilt::AtomPair< T >::get_col_size

(

)

const

get col_size for this AtomPair

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get_HR_values() [1/3]

template<typename T >

BaseMatrix< T > & hamilt::AtomPair< T >::get_HR_values

(

const int &

index

)

const

get target BaseMatrix of index of this->values it will return a BaseMatrix<T> object, and if not found, it will throw a error message

Parameters

index

index of this->values

Returns

BaseMatrix<T>&

get_HR_values() [2/3]

template<typename T >

BaseMatrix< T > & hamilt::AtomPair< T >::get_HR_values	(	int	rx_in,
		int	ry_in,
		int	rz_in
	)

get target BaseMatrix of target cell for const AtomPair, it will return a const BaseMatrix<T> object, and if not found, it will throw a error message for non-const AtomPair, it will return a BaseMatrix<T> object, and if not found, it will insert a new one and return it

Parameters

rx_in	x coordinate of cell
ry_in	y coordinate of cell
rz_in	z coordinate of cell

Returns

BaseMatrix<T>&

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get_HR_values() [3/3]

template<typename T >

const BaseMatrix< T > & hamilt::AtomPair< T >::get_HR_values	(	int	rx_in,
		int	ry_in,
		int	rz_in
	)		const

get_matrix_values()

template<typename T >

std::tuple< std::vector< int >, T * > hamilt::AtomPair< T >::get_matrix_values

(

int

ir = -1

)

const

get values of this->values[ir] for a whole matrix

Parameters

ir	index of this->values

Returns

std::tuple<std::vector<int>, T*> std::vector<int>(4) contains (row_begin_index, row_size, col_begin_index, col_size) T* is pointer of values[ir].value_begin, legal index is [0, row_size*col_size)

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get_memory_size()

template<typename T >

size_t hamilt::AtomPair< T >::get_memory_size

(

)

const

get total memory size of AtomPair

get_paraV()

template<typename T >

const Parallel_Orbitals * hamilt::AtomPair< T >::get_paraV

(

)

const

get Parallel_Orbitals pointer of this AtomPair for checking 2d-block parallel

Returns

const Parallel_Orbitals*

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get_pointer()

template<typename T >

T * hamilt::AtomPair< T >::get_pointer

(

int

ir = -1

)

const

get pointer of value from a submatrix

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get_R_index() [1/2]

template<typename T >

ModuleBase::Vector3< int > hamilt::AtomPair< T >::get_R_index

(

)

const

get_R_index() [2/2]

template<typename T >

ModuleBase::Vector3< int > hamilt::AtomPair< T >::get_R_index

(

const int &

index

)

const

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get_R_size()

template<typename T >

size_t hamilt::AtomPair< T >::get_R_size ( ) const

inline

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get_row_size()

template<typename T >

int hamilt::AtomPair< T >::get_row_size

(

)

const

get row_size for this AtomPair

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get_size()

template<typename T >

int hamilt::AtomPair< T >::get_size ( ) const

inline

get size = col_size * row_size

Returns

int

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get_value() [1/2]

template<typename T >

T & hamilt::AtomPair< T >::get_value

(

const int &

i

)

const

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get_value() [2/2]

template<typename T >

T & hamilt::AtomPair< T >::get_value	(	const int &	row,
		const int &	col
	)		const

identify() [1/2]

template<typename T >

bool hamilt::AtomPair< T >::identify

(

const AtomPair< T > &

other

)

const

use atom_i and atom_j to identify the atom-pair

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identify() [2/2]

template<typename T >

bool hamilt::AtomPair< T >::identify	(	const int &	atom_i_,
		const int &	atom_j_
	)		const

merge()

template<typename T >

void hamilt::AtomPair< T >::merge	(	const AtomPair< T > &	other,
		bool	skip_R = false
	)

merge another AtomPair to this AtomPair

Parameters

other

Another AtomPair

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merge_to_gamma()

template<typename T >

void hamilt::AtomPair< T >::merge_to_gamma

(

)

merge all values in this AtomPair to one BaseMatrix with R-index (0, 0, 0) in this case, H_gamma = sum_{R} H_R will be saved in this->values[0]

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operator<()

template<typename T >

bool hamilt::AtomPair< T >::operator<

(

const AtomPair< T > &

other

)

const

operator=() [1/2]

template<typename T >

AtomPair< T > & hamilt::AtomPair< T >::operator= ( AtomPair< T > &&  other )

noexcept

operator=() [2/2]

template<typename T >

AtomPair< T > & hamilt::AtomPair< T >::operator=

(

const AtomPair< T > &

other

)

set_paraV()

template<typename T >

void hamilt::AtomPair< T >::set_paraV ( const Parallel_Orbitals *  paraV_in )

inline

set Parallel_Orbitals pointer of this AtomPair for checking 2d-block parallel

set_size()

template<typename T >

void hamilt::AtomPair< T >::set_size	(	const int &	col_size_in,
		const int &	row_size_in
	)

set col_size and row_size

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set_zero()

template<typename T >

void hamilt::AtomPair< T >::set_zero

(

)

set values in every BaseMatrix to zero

Member Data Documentation

atom_i

template<typename T >

int hamilt::AtomPair< T >::atom_i = -1

private

atom_j

template<typename T >

int hamilt::AtomPair< T >::atom_j = -1

private

col_ap

template<typename T >

int hamilt::AtomPair< T >::col_ap = -1

private

col_size

template<typename T >

int hamilt::AtomPair< T >::col_size = 0

private

current_R

template<typename T >

int hamilt::AtomPair< T >::current_R = 0

mutableprivate

paraV

template<typename T >

const Parallel_Orbitals* hamilt::AtomPair< T >::paraV = nullptr

private

R_index

template<typename T >

std::vector<ModuleBase::Vector3<int> > hamilt::AtomPair< T >::R_index

private

row_ap

template<typename T >

int hamilt::AtomPair< T >::row_ap = -1

private

row_size

template<typename T >

int hamilt::AtomPair< T >::row_size = 0

private

values

template<typename T >

std::vector<BaseMatrix<T> > hamilt::AtomPair< T >::values

private

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_hcontainer/atom_pair.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_hcontainer/atom_pair.cpp