#include <pw_basis_big.h>

Inheritance diagram for ModulePW::PW_Basis_Big:

Collaboration diagram for ModulePW::PW_Basis_Big:

Public Member Functions
	PW_Basis_Big ()

	PW_Basis_Big (std::string device_, std::string precision_)

	~PW_Basis_Big ()

void	setbxyz (const int bx_in, const int by_in, const int bz_in)

void	autoset_big_cell_size (int &b_size, const int &nc_size, const int nproc=0)

virtual void	initgrids (const double lat0_in, const ModuleBase::Matrix3 latvec_in, const double gridecut)

virtual void	initgrids (const double lat0_in, const ModuleBase::Matrix3 latvec_in, const int nx_in, int ny_in, int nz_in)

virtual void	distribute_r ()
	distribute real-space grids to different processors

Public Member Functions inherited from ModulePW::PW_Basis_Sup
	PW_Basis_Sup ()

	PW_Basis_Sup (std::string device_, std::string precision_)

	~PW_Basis_Sup ()

void	setuptransform (const ModulePW::PW_Basis *pw_rho)

Public Member Functions inherited from ModulePW::PW_Basis
	PW_Basis ()

	PW_Basis (std::string device_, std::string precision_)

virtual	~PW_Basis ()

void	initmpi (const int poolnproc_in, const int poolrank_in, MPI_Comm pool_world_in)

void	initparameters (const bool gamma_only_in, const double pwecut_in, const int distribution_type_in=1, const bool xprime_in=true)

void	setfullpw (const bool inpt_full_pw=false, const int inpt_full_pw_dim=0)

void	setuptransform ()

void	collect_local_pw ()

void	collect_uniqgg ()

template<typename FPTYPE >
void	real2recip (const FPTYPE in, std::complex< FPTYPE > out, const bool add=false, const FPTYPE factor=1.0) const
	transform real space to reciprocal space

template<typename FPTYPE >
void	real2recip (const std::complex< FPTYPE > in, std::complex< FPTYPE > out, const bool add=false, const FPTYPE factor=1.0) const
	transform real space to reciprocal space

template<typename FPTYPE >
void	recip2real (const std::complex< FPTYPE > in, FPTYPE out, const bool add=false, const FPTYPE factor=1.0) const
	transform reciprocal space to real space

template<typename FPTYPE >
void	recip2real (const std::complex< FPTYPE > in, std::complex< FPTYPE > out, const bool add=false, const FPTYPE factor=1.0) const
	transform reciprocal space to real space

template<typename FPTYPE >
void	real2recip_gpu (const FPTYPE in, std::complex< FPTYPE > out, const bool add=false, const FPTYPE factor=1.0) const

template<typename FPTYPE >
void	real2recip_gpu (const std::complex< FPTYPE > in, std::complex< FPTYPE > out, const bool add=false, const FPTYPE factor=1.0) const

template<typename FPTYPE >
void	recip2real_gpu (const std::complex< FPTYPE > in, FPTYPE out, const bool add=false, const FPTYPE factor=1.0) const

template<typename FPTYPE >
void	recip2real_gpu (const std::complex< FPTYPE > in, std::complex< FPTYPE > out, const bool add=false, const FPTYPE factor=1.0) const

template<typename TK , typename TR , typename Device , typename std::enable_if<!std::is_same< TK, typename GetTypeReal< TK >::type >::value &&(std::is_same< TR, typename GetTypeReal< TK >::type >::value\|\|std::is_same< TR, TK >::value) &&std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>
void	recip_to_real (TK in, TR out, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const
	Converts data from reciprocal space to real space on Cpu.

template<typename TK , typename TR , typename Device , typename std::enable_if<!std::is_same< TK, typename GetTypeReal< TK >::type >::value &&(std::is_same< TR, typename GetTypeReal< TK >::type >::value\|\|std::is_same< TR, TK >::value) &&std::is_same< Device, base_device::DEVICE_GPU >::value, int >::type = 0>
void	recip_to_real (TK in, TR out, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const
	Converts data from reciprocal space (Fourier space) to real space.

template<typename TR , typename TK , typename Device , typename std::enable_if<!std::is_same< TK, typename GetTypeReal< TK >::type >::value &&(std::is_same< TR, typename GetTypeReal< TK >::type >::value\|\|std::is_same< TR, TK >::value) &&std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>
void	real_to_recip (TR in, TK out, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const
	Converts data from real space to reciprocal space (Fourier space).

template<typename TR , typename TK , typename Device , typename std::enable_if<!std::is_same< TK, typename GetTypeReal< TK >::type >::value &&(std::is_same< TR, typename GetTypeReal< TK >::type >::value\|\|std::is_same< TR, TK >::value) &&std::is_same< Device, base_device::DEVICE_GPU >::value, int >::type = 0>
void	real_to_recip (TR in, TK out, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const

void	getfftixy2is (int *fftixy2is) const

void	set_device (std::string device_)

void	set_precision (std::string precision_)

std::string	get_device () const

std::string	get_precision () const

Public Attributes
int	bx = 1

int	by = 1

int	bz = 1

int	bxyz = 1

int	nbx =0

int	nby =0

int	nbz =0

int	nbzp =0

int	nbxx =0

int	nbzp_start =0

Public Attributes inherited from ModulePW::PW_Basis
std::string	classname

MPI_Comm	pool_world =MPI_COMM_NULL

int *	ig2isz =nullptr

int *	ig2ixyz_gpu = nullptr

int *	istot2ixy =nullptr

int *	is2fftixy =nullptr

int *	d_is2fftixy = nullptr

int *	fftixy2ip =nullptr

int	nst =0

int *	nst_per =nullptr

int	nstnz =0

int	nstot =0

int	npw =0

int *	npw_per =nullptr

int	npwtot =0

int	nrxx =0

int *	startz =nullptr

int *	numz =nullptr

int *	numg =nullptr

int *	numr =nullptr

int *	startg =nullptr

int *	startr =nullptr

int	startz_current =0

int	nplane =0

ModuleBase::Vector3< double > *	gdirect =nullptr

ModuleBase::Vector3< double > *	gcar =nullptr

double *	gg =nullptr

int	ig_gge0 =-1

int	ngg =0

int *	ig2igg =nullptr

double *	gg_uniq =nullptr

bool	gamma_only = false
	only half g are used.

bool	full_pw = false

double	ggecut = 0.0
	Energy cut off for g^2/2 = ecutwfc(Ry)*lat0^2/4pi^2, unit in 1/lat0^2.

double	gridecut_lat = 0.0
	Energy cut off for all fft grids = ecutrho(Ry)*lat0^2/4pi^2, unit in 1/lat0^2.

double	lat0 = 1
	unit length for lattice, unit in bohr

double	tpiba = 1
	2pi/lat0

double	tpiba2 = 1
	4pi^2/lat0^2

ModuleBase::Matrix3	latvec
	Unitcell lattice vectors, unit in lat0.

ModuleBase::Matrix3	G
	reciprocal lattice vector, unit in 1/lat0

ModuleBase::Matrix3	GT
	traspose of G

ModuleBase::Matrix3	GGT
	GGT = G*GT.

double	omega = 1.0
	volume of the cell

int	distribution_type = 1
	distribution method

int	full_pw_dim = 0

int	poolnproc = 1

int	poolrank = 0

int	fftnx =0

int	fftny =0

int	fftnz =0

int	fftnxyz =0

int	fftnxy =0

int	nx =0

int	ny =0

int	nz =0

int	nxyz =0

int	nxy =0

int	liy =0

int	riy =0

int	lix =0

int	rix =0

bool	xprime = true

int	ng_xeq0 = 0

int	nmaxgr = 0

ModuleBase::FFT_Bundle	fft_bundle

Additional Inherited Members
Public Types inherited from ModulePW::PW_Basis
using	resmem_int_op = base_device::memory::resize_memory_op< int, base_device::DEVICE_GPU >

using	delmem_int_op = base_device::memory::delete_memory_op< int, base_device::DEVICE_GPU >

using	syncmem_int_h2d_op = base_device::memory::synchronize_memory_op< int, base_device::DEVICE_GPU, base_device::DEVICE_CPU >

Protected Member Functions inherited from ModulePW::PW_Basis_Sup
void	distribute_g (const ModulePW::PW_Basis *pw_rho)

void	distribution_method3 (const ModulePW::PW_Basis *pw_rho)

void	divide_sticks_3 (const int st_length2D, const int st_i, const int st_j, const int st_length, const int *fftixy2ip_s, const int &nx_s, const int &ny_s)

void	get_ig2isz_is2fftixy (int st_bottom2D, int st_length2D, const ModulePW::PW_Basis *pw_rho)

Protected Member Functions inherited from ModulePW::PW_Basis
void	distribute_g ()
	distribute plane waves to different cores

void	getstartgr ()

void	distribution_method1 ()

void	divide_sticks_1 (int st_i, int st_j, int *st_length)
	(3-1) Distribute sticks to cores according to the number of plane waves.

void	distribution_method2 ()

void	divide_sticks_2 ()
	(2) Devide the sticks to each core according to the number of sticks Sticks are in the order of ixy increasing.

void	count_pw_st (int st_length2D, int st_bottom2D)
	(1) We count the total number of planewaves (tot_npw) and sticks (this->nstot) here.

void	get_ig2isz_is2fftixy (int st_bottom, int st_length)
	(5) Construct ig2isz, and is2fftixy.

void	collect_st (int st_length2D, int st_bottom2D, int st_i, int st_j, int *st_length)
	(2) Collect the x, y indexs, length of the sticks.

void	get_istot2ixy (int st_i, int st_j)
	(3-2) Rearrange sticks in the order of the ip of core increasing, in each core, sticks are sorted in the order of ixy increasing.

void	create_maps (int *st_length2D)
	(3) Create the maps from ixy to ip, istot, and from istot to ixy, and construt npw_per simultaneously.

template<typename T >
void	gatherp_scatters (std::complex< T > in, std::complex< T > out) const
	gather planes and scatter sticks

template<typename T >
void	gathers_scatterp (std::complex< T > in, std::complex< T > out) const
	gather sticks and scatter planes

Protected Attributes inherited from ModulePW::PW_Basis
int *	startnsz_per =nullptr

std::string	device = "cpu"
	cpu or gpu

std::string	precision = "double"
	single, double, mixing

bool	double_data_ = true
	if has double data

bool	float_data_ = false
	if has float data

Constructor & Destructor Documentation

◆ PW_Basis_Big() [1/2]

ModulePW::PW_Basis_Big::PW_Basis_Big ( )

inline

◆ PW_Basis_Big() [2/2]

ModulePW::PW_Basis_Big::PW_Basis_Big	(	std::string	device_,
		std::string	precision_
	)

inline

◆ ~PW_Basis_Big()

ModulePW::PW_Basis_Big::~PW_Basis_Big ( )

inline

Member Function Documentation

◆ autoset_big_cell_size()

void ModulePW::PW_Basis_Big::autoset_big_cell_size	(	int &	b_size,
		const int &	nc_size,
		const int	nproc = `0`
	)

inline

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◆ distribute_r()

virtual void ModulePW::PW_Basis_Big::distribute_r ( )

inlinevirtual

distribute real-space grids to different processors

Parameters

in	nx, ny, nz, poolnproc, poolrank
out	nrxx, startz, numz

Reimplemented from ModulePW::PW_Basis.

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◆ initgrids() [1/2]

virtual void ModulePW::PW_Basis_Big::initgrids	(	const double	lat0_in,
		const ModuleBase::Matrix3	latvec_in,
		const double	gridecut
	)

inlinevirtual

Init the grids for FFT Input: lattice vectors of the cell, Energy cut off for G^2/2 Output: fftnx, fftny, fftnz, fftnxyz, latvec, G, GT, GGT

Reimplemented from ModulePW::PW_Basis.

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◆ initgrids() [2/2]

virtual void ModulePW::PW_Basis_Big::initgrids	(	const double	lat0_in,
		const ModuleBase::Matrix3	latvec_in,
		const int	nx_in,
		int	ny_in,
		int	nz_in
	)

inlinevirtual

Init the grids for FFT Input: lattice vectors of the cell, nx, ny, nz Output: nx, ny, nz, nxyz, latvec, G, GT, GGT

Reimplemented from ModulePW::PW_Basis.

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◆ setbxyz()

void ModulePW::PW_Basis_Big::setbxyz	(	const int	bx_in,
		const int	by_in,
		const int	bz_in
	)

inline

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Member Data Documentation

◆ bx

int ModulePW::PW_Basis_Big::bx = 1

◆ bxyz

int ModulePW::PW_Basis_Big::bxyz = 1

◆ by

int ModulePW::PW_Basis_Big::by = 1

◆ bz

int ModulePW::PW_Basis_Big::bz = 1

◆ nbx

int ModulePW::PW_Basis_Big::nbx =0

◆ nbxx

int ModulePW::PW_Basis_Big::nbxx =0

◆ nby

int ModulePW::PW_Basis_Big::nby =0

◆ nbz

int ModulePW::PW_Basis_Big::nbz =0

◆ nbzp

int ModulePW::PW_Basis_Big::nbzp =0

◆ nbzp_start

int ModulePW::PW_Basis_Big::nbzp_start =0

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

/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_basis_big.h

Public Member Functions

Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ PW_Basis_Big() [1/2]

◆ PW_Basis_Big() [2/2]

◆ ~PW_Basis_Big()

Member Function Documentation

◆ autoset_big_cell_size()

◆ distribute_r()

◆ initgrids() [1/2]

◆ initgrids() [2/2]

◆ setbxyz()

Member Data Documentation

◆ bx

◆ bxyz

◆ by

◆ bz

◆ nbx

◆ nbxx

◆ nby

◆ nbz

◆ nbzp

◆ nbzp_start