Special pw_basis class. It includes different k-points. More...

#include <pw_basis_k.h>

Inheritance diagram for ModulePW::PW_Basis_K:

Collaboration diagram for ModulePW::PW_Basis_K:

Public Member Functions
	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	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

Private Member Functions
void	setupIndGk ()

void	get_ig2ixyz_k ()

ModuleBase::Vector3< double >	cal_GplusK_cartesian (const int ik, const int ig) const

Private Attributes
float *	s_gk2 = nullptr

double *	d_gk2 = nullptr

float *	s_gcar = nullptr

float *	s_kvec_c = nullptr

double *	d_gcar = nullptr

double *	d_kvec_c = nullptr

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

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

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

Detailed Description

Special pw_basis class. It includes different k-points.

Author: qianrui, Sunliang on 2021-10-15

Math: plane waves: <r|g,k> = 1/sqrt(V) * exp(i(k+g)r) f(r) = 1/sqrt(V) * \sum_g{c(g)*exp(i(k+g)r)} c(g,k) = \int f(r)*exp(-i(g+k)r) dr

USAGE: ModulePW::PW_Basis_K pwtest; 0. init mpi for PW_Basis pwtest.inimpi(nproc_in_pool,rank_in_pool,POOL_WORLD);

setup FFT grids for PW_Basis pwtest.initgrids(lat0,latvec,gridecut); pwtest.initgrids(lat0,latvec,N1,N2,N3); //double lat0: unit length, (unit: bohr) //ModuleBase::Matrix3 latvec: lattice vector, (unit: lat0), e.g. ModuleBase::Matrix3 latvec(1, 1, 0, 0, 2, 0, 0, 0, 2); //double gridecut: cutoff energy to generate FFT grids, (unit: Ry) //int N1,N2,N3: FFT grids
init parameters pwtest.initparameters(gamma_only, ggecut, nks, kvec_d, dividemthd); //bool gamma_only: if use gamma_only //double ggecut: cutoff kinetic energy for planewaves(unit in Ry) (G+K)^2 < ggecut //int nks: number of k points in current cores //ModuleBase::Vector<double>* kvec_d: different k points //int dividemthd: method to divide planewaves to different cores
Setup transforms from real space to reciprocal space or from reciprocal space to real space. pwtest.setuptransform(); pwtest.recip2real(wfg,wfr,ik); //wfg to wfr pwtest.real2recip(wfr,wfg,ik); //wfr to wfg
Generate the wave vector for planewaves pwtest.collect_local_pw(); // double erf_ecut_in: the value of the constant energy cutoff // double erf_height_in: the height of the energy step for reciprocal vectors // double erf_sigma_in: the width of the energy step for reciprocal vectors //then we can use pwtest.gk2, pwtest.gcar, (unit in lat0^-1 or lat0^-2) //getgk2(ik,ig) : get pwtest.gk2: (G+K)^2 //getgcar(ik,ig): get pwtest.gcar: G //getgdirect(ik,ig): get pwtest.gcar: latvec * G //getgpluskcar(ik.ig): get G+K //getigl2isz(ik,ig): get pwtest.igl2isz_k //getigl2ig(ik,ig): get pwtest.igl2ig_k

Constructor & Destructor Documentation

◆ PW_Basis_K() [1/2]

ModulePW::PW_Basis_K::PW_Basis_K ( )

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◆ PW_Basis_K() [2/2]

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

inline

◆ ~PW_Basis_K()

ModulePW::PW_Basis_K::~PW_Basis_K ( )

Member Function Documentation

◆ cal_GplusK_cartesian()

ModuleBase::Vector3< double > ModulePW::PW_Basis_K::cal_GplusK_cartesian	(	const int	ik,
		const int	ig
	)		const

private

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◆ collect_local_pw()

void ModulePW::PW_Basis_K::collect_local_pw	(	const double &	erf_ecut_in = `0.0`,
		const double &	erf_height_in = `0.0`,
		const double &	erf_sigma_in = `0.1`
	)

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◆ get_gcar_data() [1/3]

template<>

float * ModulePW::PW_Basis_K::get_gcar_data ( ) const

◆ get_gcar_data() [2/3]

template<>

double * ModulePW::PW_Basis_K::get_gcar_data ( ) const

◆ get_gcar_data() [3/3]

template<typename FPTYPE >

FPTYPE * ModulePW::PW_Basis_K::get_gcar_data ( ) const

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◆ get_gk2_data() [1/3]

template<>

float * ModulePW::PW_Basis_K::get_gk2_data ( ) const

◆ get_gk2_data() [2/3]

template<>

double * ModulePW::PW_Basis_K::get_gk2_data ( ) const

◆ get_gk2_data() [3/3]

template<typename FPTYPE >

FPTYPE * ModulePW::PW_Basis_K::get_gk2_data ( ) const

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◆ get_ig2ix()

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

◆ get_ig2ixyz_k()

void ModulePW::PW_Basis_K::get_ig2ixyz_k ( )

private

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◆ get_ig2iy()

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

◆ get_ig2iz()

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

◆ get_kvec_c_data() [1/3]

template<>

float * ModulePW::PW_Basis_K::get_kvec_c_data ( ) const

◆ get_kvec_c_data() [2/3]

template<>

double * ModulePW::PW_Basis_K::get_kvec_c_data ( ) const

◆ get_kvec_c_data() [3/3]

template<typename FPTYPE >

FPTYPE * ModulePW::PW_Basis_K::get_kvec_c_data ( ) const

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◆ getgcar()

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

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◆ getgdirect()

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

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◆ getgk2()

double & ModulePW::PW_Basis_K::getgk2	(	const int	ik,
		const int	igl
	)		const

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◆ getgpluskcar()

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

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◆ getigl2ig()

int & ModulePW::PW_Basis_K::getigl2ig	(	const int	ik,
		const int	igl
	)		const

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◆ getigl2isz()

int & ModulePW::PW_Basis_K::getigl2isz	(	const int	ik,
		const int	igl
	)		const

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◆ initparameters()

void ModulePW::PW_Basis_K::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`
	)

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◆ real2recip() [1/2]

template<typename FPTYPE >

void ModulePW::PW_Basis_K::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

real wave function f(k,r): f(k,r)=1/V*\sum_{g} c(k,g)*exp(i(g+k)*r) \equiv exp(ikr)f'(k.r) c(k,g)=\int dr*f(k,r)*exp(-i(g+k)*r) However, we use f'(k,r)!!! : f'(k,r)=1/V*\sum_{g} c(k,g)*exp(ig*r) c(k,g)=\int dr*f'(k,r)*exp(-ig*r)

This function tranform f'(r) to c(k,g).

Parameters

in	(nplane,ny,nx), double data
out	(nz, ns), std::complex<double> data

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◆ real2recip() [2/2]

template<typename FPTYPE >

void ModulePW::PW_Basis_K::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

real wave function f(k,r): f(k,r)=1/V*\sum_{g} c(k,g)*exp(i(g+k)*r) \equiv exp(ikr)f'(k.r) c(k,g)=\int dr*f(k,r)*exp(-i(g+k)*r) However, we use f'(k,r)!!! : f'(k,r)=1/V*\sum_{g} c(k,g)*exp(ig*r) c(k,g)=\int dr*f'(k,r)*exp(-ig*r)

This function tranform f'(r) to c(k,g).

Parameters

in	(nplane,ny,nx), std::complex<double> data
out	(nz, ns), std::complex<double> data

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◆ real2recip_gpu()

template<typename FPTYPE >

void ModulePW::PW_Basis_K::real2recip_gpu	(	const std::complex< FPTYPE > *	in,
		std::complex< FPTYPE > *	out,
		const int	ik,
		const bool	add = `false`,
		const FPTYPE	factor = `1.0`
	)		const

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◆ real_to_recip() [1/5]

template<>

void ModulePW::PW_Basis_K::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

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◆ real_to_recip() [2/5]

template<>

void ModulePW::PW_Basis_K::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

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◆ real_to_recip() [3/5]

template<typename FPTYPE , typename Device >

void ModulePW::PW_Basis_K::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

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◆ real_to_recip() [4/5]

template<typename FPTYPE , typename Device , typename std::enable_if<!std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>

void ModulePW::PW_Basis_K::real_to_recip	(	const FPTYPE *	in,
		FPTYPE *	out,
		const int	ik,
		const bool	add = `false`,
		const typename GetTypeReal< FPTYPE >::type	factor = `1.0`
	)		const

inline

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◆ real_to_recip() [5/5]

template<typename TK , typename Device , typename std::enable_if< std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>

void ModulePW::PW_Basis_K::real_to_recip	(	const TK *	in,
		TK *	out,
		const int	ik,
		const bool	add = `false`,
		const typename GetTypeReal< TK >::type	factor = `1.0`
	)		const

inline

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◆ recip2real() [1/2]

template<typename FPTYPE >

void ModulePW::PW_Basis_K::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

real wave function f(k,r): f(k,r)=1/V*\sum_{g} c(k,g)*exp(i(g+k)*r) \equiv exp(ikr)f'(k.r) c(k,g)=\int dr*f(k,r)*exp(-i(g+k)*r) However, we use f'(k,r)!!! : f'(k,r)=1/V*\sum_{g} c(k,g)*exp(ig*r) c(k,g)=\int dr*f'(k,r)*exp(-ig*r)

This function tranform c(k,g) to f'(r).

Parameters

in	(nz,ns), std::complex<double>
out	(nplane, ny, nx), double

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◆ recip2real() [2/2]

template<typename FPTYPE >

void ModulePW::PW_Basis_K::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

real wave function f(k,r): f(k,r)=1/V*\sum_{g} c(k,g)*exp(i(g+k)*r) \equiv exp(ikr)f'(k.r) c(k,g)=\int dr*f(k,r)*exp(-i(g+k)*r) However, we use f'(k,r)!!! : f'(k,r)=1/V*\sum_{g} c(k,g)*exp(ig*r) c(k,g)=\int dr*f'(k,r)*exp(-ig*r)

This function tranform c(k,g) to f'(r).

Parameters

in	(nz,ns), std::complex<double>
out	(nplane, ny, nx), std::complex<double>

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◆ recip2real_gpu()

template<typename FPTYPE >

void ModulePW::PW_Basis_K::recip2real_gpu	(	const std::complex< FPTYPE > *	in,
		std::complex< FPTYPE > *	out,
		const int	ik,
		const bool	add = `false`,
		const FPTYPE	factor = `1.0`
	)		const

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◆ recip_to_real() [1/5]

template<>

void ModulePW::PW_Basis_K::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

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◆ recip_to_real() [2/5]

template<>

void ModulePW::PW_Basis_K::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

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◆ recip_to_real() [3/5]

template<typename FPTYPE , typename Device >

void ModulePW::PW_Basis_K::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

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◆ recip_to_real() [4/5]

template<typename TK , typename Device , typename std::enable_if< std::is_same< Device, base_device::DEVICE_CPU >::value, int >::type = 0>

void ModulePW::PW_Basis_K::recip_to_real	(	const TK *	in,
		TK *	out,
		const int	ik,
		const bool	add = `false`,
		const typename GetTypeReal< TK >::type	factor = `1.0`
	)		const

inline

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◆ recip_to_real() [5/5]

template<typename TK , typename Device , typename std::enable_if< std::is_same< Device, base_device::DEVICE_GPU >::value, int >::type = 0>

void ModulePW::PW_Basis_K::recip_to_real	(	const TK *	in,
		TK *	out,
		const int	ik,
		const bool	add = `false`,
		const typename GetTypeReal< TK >::type	factor = `1.0`
	)		const

inline

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◆ setupIndGk()

void ModulePW::PW_Basis_K::setupIndGk ( )

private

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◆ setuptransform()

void ModulePW::PW_Basis_K::setuptransform ( )

distribute plane wave basis and real-space grids to different processors set up maps for fft and create arrays for MPI_Alltoall set up ffts

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Member Data Documentation

◆ d_gcar

double* ModulePW::PW_Basis_K::d_gcar = nullptr

private

◆ d_gk2

double* ModulePW::PW_Basis_K::d_gk2 = nullptr

private

◆ d_igl2isz_k

int * ModulePW::PW_Basis_K::d_igl2isz_k = nullptr

◆ d_kvec_c

double * ModulePW::PW_Basis_K::d_kvec_c = nullptr

private

◆ erf_ecut

double ModulePW::PW_Basis_K::erf_ecut =0.0

◆ erf_height

double ModulePW::PW_Basis_K::erf_height =0.0

◆ erf_sigma

double ModulePW::PW_Basis_K::erf_sigma =0.0

◆ gk2

double* ModulePW::PW_Basis_K::gk2 =nullptr

[npw] map ig to ixyz,which is used in dsp fft.

◆ gk_ecut

double ModulePW::PW_Basis_K::gk_ecut =0

◆ ig2ixyz_k

int* ModulePW::PW_Basis_K::ig2ixyz_k =nullptr

[npw] map ig to ixyz

◆ ig2ixyz_k_cpu

std::vector<int> ModulePW::PW_Basis_K::ig2ixyz_k_cpu

◆ igl2ig_k

int* ModulePW::PW_Basis_K::igl2ig_k =nullptr

◆ igl2isz_k

int* ModulePW::PW_Basis_K::igl2isz_k =nullptr

◆ kvec_c

ModuleBase::Vector3<double>* ModulePW::PW_Basis_K::kvec_c =nullptr

◆ kvec_d

ModuleBase::Vector3<double>* ModulePW::PW_Basis_K::kvec_d =nullptr

◆ nks

int ModulePW::PW_Basis_K::nks =0

◆ npwk

int* ModulePW::PW_Basis_K::npwk =nullptr

◆ npwk_max

int ModulePW::PW_Basis_K::npwk_max =0

◆ s_gcar

float* ModulePW::PW_Basis_K::s_gcar = nullptr

private

◆ s_gk2

float* ModulePW::PW_Basis_K::s_gk2 = nullptr

private

◆ s_kvec_c

float * ModulePW::PW_Basis_K::s_kvec_c = nullptr

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_basis_k.h
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_basis_k.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_transform_k.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/test/xc3_mock.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/hsolver_pw_sup.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/test_hsolver_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/test_hsolver_sdft.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PW_Basis_K() [1/2]

◆ PW_Basis_K() [2/2]

◆ ~PW_Basis_K()

Member Function Documentation

◆ cal_GplusK_cartesian()

◆ collect_local_pw()

◆ get_gcar_data() [1/3]

◆ get_gcar_data() [2/3]

◆ get_gcar_data() [3/3]

◆ get_gk2_data() [1/3]

◆ get_gk2_data() [2/3]

◆ get_gk2_data() [3/3]

◆ get_ig2ix()

◆ get_ig2ixyz_k()

◆ get_ig2iy()

◆ get_ig2iz()

◆ get_kvec_c_data() [1/3]

◆ get_kvec_c_data() [2/3]

◆ get_kvec_c_data() [3/3]

◆ getgcar()

◆ getgdirect()

◆ getgk2()

◆ getgpluskcar()

◆ getigl2ig()

◆ getigl2isz()

◆ initparameters()

◆ real2recip() [1/2]

◆ real2recip() [2/2]

◆ real2recip_gpu()

◆ real_to_recip() [1/5]

◆ real_to_recip() [2/5]

◆ real_to_recip() [3/5]

◆ real_to_recip() [4/5]

◆ real_to_recip() [5/5]

◆ recip2real() [1/2]

◆ recip2real() [2/2]

◆ recip2real_gpu()

◆ recip_to_real() [1/5]

◆ recip_to_real() [2/5]

◆ recip_to_real() [3/5]

◆ recip_to_real() [4/5]

◆ recip_to_real() [5/5]

◆ setupIndGk()

◆ setuptransform()

Member Data Documentation

◆ d_gcar

◆ d_gk2

◆ d_igl2isz_k

◆ d_kvec_c

◆ erf_ecut

◆ erf_height

◆ erf_sigma

◆ gk2

◆ gk_ecut

◆ ig2ixyz_k

◆ ig2ixyz_k_cpu

◆ igl2ig_k

◆ igl2isz_k

◆ kvec_c

◆ kvec_d

◆ nks

◆ npwk

◆ npwk_max

◆ s_gcar

◆ s_gk2

◆ s_kvec_c