Parallel_Orbitals Class Reference

#include <parallel_orbitals.h>

Inheritance diagram for Parallel_Orbitals:

Collaboration diagram for Parallel_Orbitals:

Public Member Functions
	Parallel_Orbitals ()
	~Parallel_Orbitals ()
int	set_nloc_wfc_Eij (const int &N_A, std::ofstream &ofs_running, std::ofstream &ofs_warning)
	set the local size of wavefunction and Eij
void	set_desc_wfc_Eij (const int &nbasis, const int &nbands, const int &lld)
	set the desc[9] of the 2D-block-cyclic distribution of wavefunction and Eij
int	get_wfc_global_nbands () const
int	get_wfc_global_nbasis () const
void	set_atomic_trace (const int *iat2iwt, const int &nat, const int &nlocal)
	set row and col begin index for each atom it should be called after:
int	get_col_size () const
	dimension getters for 2D-block-cyclic division of Hamiltonian matrix get_col_size() : total number of columns of Hamiltonian matrix in this processor get_row_size() : total number of rows of Hamiltonian matrix in this processor get_col_size(iat) : number of columns of Hamiltonian matrix in atom iat get_row_size(iat) : number of rows of Hamiltonian matrix in atom iat
int	get_row_size () const
int	get_col_size (int iat) const
int	get_row_size (int iat) const
int	get_nbands () const
std::vector< int >	get_indexes_row () const
	gather global indexes of orbitals in this processor get_indexes_row() : global indexes (~NLOCAL) of rows of Hamiltonian matrix in this processor get_indexes_col() : global indexes (~NLOCAL) of columns of Hamiltonian matrix in this processor get_indexes_row(iat) : global indexes (~nw) of rows of Hamiltonian matrix in atom iat get_indexes_col(iat) : global indexes (~nw) of columns of Hamiltonian matrix in atom iat
std::vector< int >	get_indexes_col () const
std::vector< int >	get_indexes_row (int iat) const
std::vector< int >	get_indexes_col (int iat) const
Public Member Functions inherited from Parallel_2D
	Parallel_2D ()=default
	~Parallel_2D ()=default
Parallel_2D &	operator= (Parallel_2D &&rhs)=default
	Parallel_2D (Parallel_2D &&rhs)=default
int	get_row_size () const
	number of local rows
int	get_col_size () const
	number of local columns
int	get_global_row_size () const
	number of global rows
int	get_global_col_size () const
	number of global columns
int64_t	get_local_size () const
	number of local matrix elements
int	global2local_row (const int igr) const
	get the local index of a global index (row)
int	global2local_col (const int igc) const
	get the local index of a global index (col)
int	local2global_row (const int ilr) const
	get the global index of a local index (row)
int	local2global_col (const int ilc) const
	get the global index of a local index (col)
bool	in_this_processor (const int iw1_all, const int iw2_all) const
	check whether a global index is in this process
int	get_block_size () const
	side length of 2d square block
int	init (const int mg, const int ng, const int nb, const MPI_Comm comm, bool mode=false)
	Initialize a BLACS grid with the given MPI communicator and set up the info of a block-cyclic distribution.
int	set (const int mg, const int ng, const int nb, const int blacs_ctxt)
	Set up the info of a block-cyclic distribution using given BLACS context.
MPI_Comm	comm () const
void	set_serial (const int mg, const int ng)

Public Attributes
int	ncol_bands
int	nrow_bands
long	nloc_wfc
	ncol_bands*nrow
long	nloc_Eij
int	lastband_in_proc
int	lastband_number
int	nnr =1
int *	nlocdim
int *	nlocstart
int	desc_wfc [9]
int	desc_Eij [9]
int	desc_wfc1 [9]
int *	loc_sizes
int	loc_size
int	nbands
std::vector< int >	atom_begin_row
std::vector< int >	atom_begin_col
const int *	iat2iwt_ = nullptr
Public Attributes inherited from Parallel_2D
int	blacs_ctxt = -1
	BLACS context.
int	desc [9] = {}
	ScaLAPACK descriptor.
int	nrow = 0
	local size (nloc = nrow * ncol)
int	ncol = 0
int64_t	nloc = 0
int	nb = 1
	block size
int	dim0 = 0
	number of processes in each dimension of the MPI Cartesian grid
int	dim1 = 0
int	coord [2] = {-1, -1}
	process coordinate in the BLACS grid
bool	is_serial = false
	whether to use the serial mode

Additional Inherited Members
Protected Member Functions inherited from Parallel_2D
void	_init_proc_grid (const MPI_Comm comm, const bool mode)
void	_set_dist_info (const int mg, const int ng, const int nb)
Protected Attributes inherited from Parallel_2D
std::vector< int >	global2local_row_
	map from global index to local index
std::vector< int >	global2local_col_
std::vector< int >	local2global_row_
	map from local index to global index
std::vector< int >	local2global_col_

Detailed Description

This class packs the information of 2D-block-cyclic for LCAO code: parallel distribution of basis, wavefunction and matrix.

Constructor & Destructor Documentation

Parallel_Orbitals()

Parallel_Orbitals::Parallel_Orbitals

(

)

• Tested Functions:
  • ModuleIO::output_single_R
    • output single R data
• Tested Function
  • upsi
    • apply U_operator to the wave function of the previous step for new wave function.

~Parallel_Orbitals()

Parallel_Orbitals::~Parallel_Orbitals

(

)

Member Function Documentation

get_col_size() [1/2]

int Parallel_Orbitals::get_col_size ( ) const

inline

dimension getters for 2D-block-cyclic division of Hamiltonian matrix get_col_size() : total number of columns of Hamiltonian matrix in this processor get_row_size() : total number of rows of Hamiltonian matrix in this processor get_col_size(iat) : number of columns of Hamiltonian matrix in atom iat get_row_size(iat) : number of rows of Hamiltonian matrix in atom iat

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get_col_size() [2/2]

int Parallel_Orbitals::get_col_size

(

int

iat

)

const

get_indexes_col() [1/2]

std::vector< int > Parallel_Orbitals::get_indexes_col

(

)

const

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get_indexes_col() [2/2]

std::vector< int > Parallel_Orbitals::get_indexes_col

(

int

iat

)

const

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get_indexes_row() [1/2]

std::vector< int > Parallel_Orbitals::get_indexes_row

(

)

const

gather global indexes of orbitals in this processor get_indexes_row() : global indexes (~NLOCAL) of rows of Hamiltonian matrix in this processor get_indexes_col() : global indexes (~NLOCAL) of columns of Hamiltonian matrix in this processor get_indexes_row(iat) : global indexes (~nw) of rows of Hamiltonian matrix in atom iat get_indexes_col(iat) : global indexes (~nw) of columns of Hamiltonian matrix in atom iat

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get_indexes_row() [2/2]

std::vector< int > Parallel_Orbitals::get_indexes_row

(

int

iat

)

const

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get_nbands()

int Parallel_Orbitals::get_nbands

(

)

const

get_row_size() [1/2]

int Parallel_Orbitals::get_row_size ( ) const

inline

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get_row_size() [2/2]

int Parallel_Orbitals::get_row_size

(

int

iat

)

const

get_wfc_global_nbands()

int Parallel_Orbitals::get_wfc_global_nbands

(

)

const

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get_wfc_global_nbasis()

int Parallel_Orbitals::get_wfc_global_nbasis

(

)

const

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set_atomic_trace()

void Parallel_Orbitals::set_atomic_trace	(	const int *	iat2iwt,
		const int &	nat,
		const int &	nlocal
	)

set row and col begin index for each atom it should be called after:

1. nrow and ncol are set;
2. global2local_row_ and global2local_col_ are set;

   Parameters

   iat2iwt	: the map from atom index to global oribtal indexes
   nat	: number of atoms
   nlocal	: number of global orbitals

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set_desc_wfc_Eij()

void Parallel_Orbitals::set_desc_wfc_Eij	(	const int &	nbasis,
		const int &	nbands,
		const int &	lld
	)

set the desc[9] of the 2D-block-cyclic distribution of wavefunction and Eij

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set_nloc_wfc_Eij()

int Parallel_Orbitals::set_nloc_wfc_Eij	(	const int &	N_A,
		std::ofstream &	ofs_running,
		std::ofstream &	ofs_warning
	)

set the local size of wavefunction and Eij

Parameters

N_A	global row size

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Member Data Documentation

atom_begin_col

std::vector<int> Parallel_Orbitals::atom_begin_col

atom_begin_row

std::vector<int> Parallel_Orbitals::atom_begin_row

desc_Eij

int Parallel_Orbitals::desc_Eij[9]

desc_wfc

int Parallel_Orbitals::desc_wfc[9]

desc_wfc1

int Parallel_Orbitals::desc_wfc1[9]

iat2iwt_

const int* Parallel_Orbitals::iat2iwt_ = nullptr

lastband_in_proc

int Parallel_Orbitals::lastband_in_proc

lastband_number

int Parallel_Orbitals::lastband_number

loc_size

int Parallel_Orbitals::loc_size

loc_sizes

int* Parallel_Orbitals::loc_sizes

nbands

int Parallel_Orbitals::nbands

ncol_bands

int Parallel_Orbitals::ncol_bands

local size of bands, used for 2d wavefunction must divided on dim1 because of elpa interface

nloc_Eij

long Parallel_Orbitals::nloc_Eij

nloc_wfc

long Parallel_Orbitals::nloc_wfc

ncol_bands*nrow

nlocdim

int* Parallel_Orbitals::nlocdim

nlocstart

int* Parallel_Orbitals::nlocstart

nnr

int Parallel_Orbitals::nnr =1

---

number of elements(basis-pairs) in this processon

on all adjacent atoms-pairs(2D division)

nrow_bands

int Parallel_Orbitals::nrow_bands

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/parallel_orbitals.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/parallel_orbitals.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/single_R_io_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/test/middle_hamilt_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/test/norm_psi_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/test/propagator_test1.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/test/upsi_test1.cpp