#include <pw_basis_k_big.h>

Inheritance diagram for ModulePW::PW_Basis_K_Big:

Collaboration diagram for ModulePW::PW_Basis_K_Big:

Public Member Functions
	PW_Basis_K_Big ()

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

	~PW_Basis_K_Big ()

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

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

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

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

	~PW_Basis_K ()

void	initparameters (const bool gamma_only_in, const double ecut_in, const int nk_in, const ModuleBase::Vector3< double > *kvec_d, const int distribution_type_in=1, const bool xprime_in=true)

void	setuptransform ()

void	collect_local_pw (const double &erf_ecut_in=0.0, const double &erf_height_in=0.0, const double &erf_sigma_in=0.1)

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

template<typename FPTYPE , typename Device >
void	real_to_recip (const Device ctx, const std::complex< FPTYPE > in, std::complex< FPTYPE > *out, const int ik, const bool add=false, const FPTYPE factor=1.0) const

template<typename FPTYPE , typename Device >
void	recip_to_real (const Device ctx, const std::complex< FPTYPE > in, std::complex< FPTYPE > *out, const int ik, const bool add=false, const FPTYPE factor=1.0) const

template<typename TK , typename Device , typename std::enable_if< std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>
void	real_to_recip (const TK in, TK out, const int ik, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const

template<typename TK , typename Device , typename std::enable_if< std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>
void	recip_to_real (const TK in, TK out, const int ik, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const

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

template<typename FPTYPE , typename Device , typename std::enable_if<!std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>
void	real_to_recip (const FPTYPE in, FPTYPE out, const int ik, const bool add=false, const typename GetTypeReal< FPTYPE >::type factor=1.0) const

template<typename TK , typename Device , typename std::enable_if< std::is_same< Device, base_device::DEVICE_GPU >::value, int >::type = 0>
void	recip_to_real (const TK in, TK out, const int ik, const bool add=false, const typename GetTypeReal< TK >::type factor=1.0) const

double &	getgk2 (const int ik, const int igl) const

ModuleBase::Vector3< double > &	getgcar (const int ik, const int igl) const

ModuleBase::Vector3< double >	getgdirect (const int ik, const int igl) const

ModuleBase::Vector3< double >	getgpluskcar (const int ik, const int igl) const

int &	getigl2isz (const int ik, const int igl) const

int &	getigl2ig (const int ik, const int igl) const

std::vector< int >	get_ig2ix (const int ik) const

std::vector< int >	get_ig2iy (const int ik) const

std::vector< int >	get_ig2iz (const int ik) const

template<typename FPTYPE >
FPTYPE *	get_gk2_data () const

template<typename FPTYPE >
FPTYPE *	get_gcar_data () const

template<typename FPTYPE >
FPTYPE *	get_kvec_c_data () const

template<>
float *	get_kvec_c_data () const

template<>
double *	get_kvec_c_data () const

template<>
float *	get_gcar_data () const

template<>
double *	get_gcar_data () const

template<>
float *	get_gk2_data () const

template<>
double *	get_gk2_data () const

template<>
void	real_to_recip (const base_device::DEVICE_CPU , const std::complex< float > in, std::complex< float > *out, const int ik, const bool add, const float factor) const

template<>
void	real_to_recip (const base_device::DEVICE_CPU , const std::complex< double > in, std::complex< double > *out, const int ik, const bool add, const double factor) const

template<>
void	recip_to_real (const base_device::DEVICE_CPU , const std::complex< float > in, std::complex< float > *out, const int ik, const bool add, const float factor) const

template<>
void	recip_to_real (const base_device::DEVICE_CPU , const std::complex< double > in, std::complex< double > *out, const int ik, const bool add, const double factor) const

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)

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)

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 =0

int	by =0

int	bz =0

int	nbx =0

int	nby =0

int	nbz =0

Public Attributes inherited from ModulePW::PW_Basis_K
int	nks =0

ModuleBase::Vector3< double > *	kvec_d =nullptr

ModuleBase::Vector3< double > *	kvec_c =nullptr

int *	npwk =nullptr

int	npwk_max =0

double	gk_ecut =0

int *	igl2isz_k =nullptr

int *	d_igl2isz_k = nullptr

int *	igl2ig_k =nullptr

int *	ig2ixyz_k =nullptr
	[npw] map ig to ixyz

std::vector< int >	ig2ixyz_k_cpu

double *	gk2 =nullptr
	[npw] map ig to ixyz,which is used in dsp fft.

double	erf_ecut =0.0

double	erf_height =0.0

double	erf_sigma =0.0

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

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
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_K_Big() [1/2]

ModulePW::PW_Basis_K_Big::PW_Basis_K_Big ( )

inline

◆ PW_Basis_K_Big() [2/2]

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

inline

◆ ~PW_Basis_K_Big()

ModulePW::PW_Basis_K_Big::~PW_Basis_K_Big ( )

inline

Member Function Documentation

◆ distribute_r()

virtual void ModulePW::PW_Basis_K_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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◆ setbxyz()

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

inline

Here is the caller graph for this function:

Member Data Documentation

◆ bx

int ModulePW::PW_Basis_K_Big::bx =0

◆ by

int ModulePW::PW_Basis_K_Big::by =0

◆ bz

int ModulePW::PW_Basis_K_Big::bz =0

◆ nbx

int ModulePW::PW_Basis_K_Big::nbx =0

◆ nby

int ModulePW::PW_Basis_K_Big::nby =0

◆ nbz

int ModulePW::PW_Basis_K_Big::nbz =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_k_big.h

Public Member Functions

Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ PW_Basis_K_Big() [1/2]

◆ PW_Basis_K_Big() [2/2]

◆ ~PW_Basis_K_Big()

Member Function Documentation

◆ distribute_r()

◆ setbxyz()

Member Data Documentation

◆ bx

◆ by

◆ bz

◆ nbx

◆ nby

◆ nbz