A class which can convert a function of "r" to the corresponding linear superposition of plane waves (real space to reciprocal space) or convert a linear superposition of plane waves to the function of "r" (reciprocal to real). More...

#include <pw_basis.h>

Inheritance diagram for ModulePW::PW_Basis:

Collaboration diagram for ModulePW::PW_Basis:

Public Types
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 >

Public Member Functions
	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
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

Protected Member Functions
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
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

A class which can convert a function of "r" to the corresponding linear superposition of plane waves (real space to reciprocal space) or convert a linear superposition of plane waves to the function of "r" (reciprocal to real).

Author: qianrui, Sunliang on 2021-10-15

Math: plane waves: <r|g>=1/sqrt(V) * exp(igr) f(r) = 1/sqrt(V) * \sum_g{c(g)*exp(igr)} c(g) = \int f(r)*exp(-igr) dr USAGE: ModulePW::PW_Basis 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,dividemthd); //bool gamma_only: if use gamma_only //double ggecut: cutoff kinetic energy for planewaves,(unit in Ry) G^2 < ggecut //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(rhog,rhor); //rhog to rhor pwtest.real2recip(rhor,rhog); //rhor to rhog
Generate the wave vector for planewaves pwtest.collect_local_pw(); //then we can use pwtest.gg, pwtest.gdirect, pwtest.gcar, (unit in lat0^-1 or lat0^-2)

Member Typedef Documentation

◆ delmem_int_op

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

◆ resmem_int_op

using ModulePW::PW_Basis::resmem_int_op = base_device::memory::resize_memory_op<int, base_device::DEVICE_GPU>

◆ syncmem_int_h2d_op

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

Constructor & Destructor Documentation

◆ PW_Basis() [1/2]

ModulePW::PW_Basis::PW_Basis ( )

◆ PW_Basis() [2/2]

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

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◆ ~PW_Basis()

ModulePW::PW_Basis::~PW_Basis ( )

virtual

Member Function Documentation

◆ collect_local_pw()

void ModulePW::PW_Basis::collect_local_pw ( )

Collect planewaves on current core, and construct gg, gdirect, gcar according to ig2isz and is2fftixy. known: ig2isz, is2fftixy output: gg, gdirect, gcar

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◆ collect_st()

void ModulePW::PW_Basis::collect_st	(	int *	st_length2D,
		int *	st_bottom2D,
		int *	st_i,
		int *	st_j,
		int *	st_length
	)

protected

(2) Collect the x, y indexs, length of the sticks.

Firstly, we scan the area and construct temp_st_*. Then, as we will distribute the longest sticks preferentially in Step(3), we will sort temp_st_length from largest to smallest, and reaarange st_* to the same order.

Parameters

in	tot_npw, this->nstot, st_length2D, st_bottom2D
out	st_i, st_j, st_length

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

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◆ collect_uniqgg()

void ModulePW::PW_Basis::collect_uniqgg ( )

Collect modulus of planewaves on current cores known: ig2isz, is2fftixy output: ig2igg, gg_uniq, ngg

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◆ count_pw_st()

void ModulePW::PW_Basis::count_pw_st	(	int *	st_length2D,
		int *	st_bottom2D
	)

protected

(1) We count the total number of planewaves (tot_npw) and sticks (this->nstot) here.

Meanwhile, we record the number of planewaves on (x, y) in st_length2D, and store the smallest z-coordinate of each stick in st_bottom2D, so that we can scan a much smaller area in step(2).

Parameters

in	fftnx, fftny, nz, ggecut, GGT
out	tot_npw, this->nstot, st_length2D, st_bottom2D, this->riy, this->liy

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

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◆ create_maps()

void ModulePW::PW_Basis::create_maps ( int * st_length2D )

protected

(3) Create the maps from ixy to ip, istot, and from istot to ixy, and construt npw_per simultaneously.

Parameters

in	st_length2D
out	this->fftixy2ip, this->istot2ixy, npw_per

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

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◆ distribute_g()

void ModulePW::PW_Basis::distribute_g ( )

protected

distribute plane waves to different cores

Parameters

in	G, GT, GGT, fftnx, fftny, nz, poolnproc, poolrank, ggecut
out	ig2isz[ig], istot2ixy[is], is2fftixy[is], fftixy2ip[ixy], gg[ig], gcar[ig], gdirect[ig], nst, nstot

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◆ distribute_r()

void ModulePW::PW_Basis::distribute_r ( )

protectedvirtual

distribute real-space grids to different processors

Parameters

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

Reimplemented in ModulePW::PW_Basis_Big, and ModulePW::PW_Basis_K_Big.

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◆ distribution_method1()

void ModulePW::PW_Basis::distribution_method1 ( )

protected

(1) Count the total number of planewaves (tot_npw) and sticks (this->nstot).

Note: the funcion here is defined in pw_distributeg.cpp Actually we will scan [(2 * ibox[0] + 1) * (2 * ibox[1] + 1)] points on x-y plane, but we define st_length2D with (fftny * fftnx) points here, because the diameter of the sphere should be shorter than the sides of the cube. calculate this->nstot and this->npwtot, liy, riy

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

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◆ distribution_method2()

void ModulePW::PW_Basis::distribution_method2 ( )

protected

(1) Count the total number of planewaves (tot_npw) and sticks (this->nstot).

Note: the funcion here is defined in pw_distributeg.cpp Actually we will scan [(2 * ibox[0] + 1) * (2 * ibox[1] + 1)] points on x-y plane, but we define st_length2D with (fftny * fftnx) points here, because the diameter of the sphere should be shorter than the sides of the cube. calculate this->nstot and this->npwtot, liy, riy

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

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◆ divide_sticks_1()

void ModulePW::PW_Basis::divide_sticks_1	(	int *	st_i,
		int *	st_j,
		int *	st_length
	)

protected

(3-1) Distribute sticks to cores according to the number of plane waves.

We have rearranged sticks in the order of length decreasing, so that we will distribute the longest stick preferentially here. For each stick, we find the core that contains the least planewaves firstly, and distribute the stick to it, then update npw_per, this->fftixy2ip, and this->startnsz_per.

Parameters

in	tot_npw, this->nstot, st_i, st_j, st_length
out	npw_per, nst_per, this->fftixy2ip, this->startnsz_per

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

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◆ divide_sticks_2()

void ModulePW::PW_Basis::divide_sticks_2 ( )

protected

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

Parameters

in	this->nstot, this->poolnproc
out	nst_per, this->startnsz_per

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

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◆ gatherp_scatters()

template<typename T >

void ModulePW::PW_Basis::gatherp_scatters	(	std::complex< T > *	in,
		std::complex< T > *	out
	)		const

protected

gather planes and scatter sticks

Parameters

in	(nplane,fftny,fftnx)
out	(nz,nst)

Note: in and out should be in different places; in[] will be changed

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◆ gathers_scatterp()

template<typename T >

void ModulePW::PW_Basis::gathers_scatterp	(	std::complex< T > *	in,
		std::complex< T > *	out
	)		const

protected

gather sticks and scatter planes

Parameters

in	(nz,nst)
out	(nplane,fftny,fftnx)

Note: in and out should be in different places; in[] will be changed

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◆ get_device()

std::string ModulePW::PW_Basis::get_device ( ) const

inline

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◆ get_ig2isz_is2fftixy()

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

protected

(5) Construct ig2isz, and is2fftixy.

is2fftixy contains the x-coordinate and y-coordinate of sticks on current core. ig2isz contains the z-coordinate of planewaves on current core. We will scan all the sticks and find the planewaves on them, then store the information into ig2isz and is2fftixy.

Parameters

in	this->nstot, st_bottom2D, st_length2D
out	ig2isz, is2fftixy

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

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◆ get_istot2ixy()

void ModulePW::PW_Basis::get_istot2ixy	(	int *	st_i,
		int *	st_j
	)

protected

(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.

(st_start + st_move) is the new index of sticks. Then get istot2ixy (istot2ixy[is]: iy + ix * fftny of is^th stick among all sticks) on the first core

Parameters

in	this->nstot, st_i, st_j, this->startnsz_per
out	istot2ixy

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

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◆ get_precision()

std::string ModulePW::PW_Basis::get_precision ( ) const

inline

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◆ getfftixy2is()

void ModulePW::PW_Basis::getfftixy2is ( int * fftixy2is ) const

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◆ getstartgr()

void ModulePW::PW_Basis::getstartgr ( )

protected

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◆ initgrids() [1/2]

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

virtual

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 in ModulePW::PW_Basis_Big.

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◆ initgrids() [2/2]

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

virtual

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

Reimplemented in ModulePW::PW_Basis_Big.

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◆ initmpi()

void ModulePW::PW_Basis::initmpi	(	const int	poolnproc_in,
		const int	poolrank_in,
		MPI_Comm	pool_world_in
	)

◆ initparameters()

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

◆ real2recip() [1/2]

template<typename FPTYPE >

void ModulePW::PW_Basis::real2recip	(	const FPTYPE *	in,
		std::complex< FPTYPE > *	out,
		const bool	add = `false`,
		const FPTYPE	factor = `1.0`
	)		const

transform real space to reciprocal space

c(g)=\int dr*f(r)*exp(-ig*r) Here we calculate c(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::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

c(g)=\int dr*f(r)*exp(-ig*r) Here we calculate c(g)

Parameters

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

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◆ real2recip_gpu() [1/2]

template<typename FPTYPE >

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

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◆ real2recip_gpu() [2/2]

template<typename FPTYPE >

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

◆ real_to_recip() [1/2]

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 ModulePW::PW_Basis::real_to_recip	(	TR *	in,
		TK *	out,
		const bool	add = `false`,
		const typename GetTypeReal< TK >::type	factor = `1.0`
	)		const

inline

Converts data from real space to reciprocal space (Fourier space).

This function handles the conversion of data from real space to reciprocal space (typically after performing a Fourier transform), supporting scenarios where the input is of a fundamental type (e.g., float, double) and the output is of a complex type.

Template Parameters

FPTYPE	The underlying fundamental type of the input data (e.g., float, double). SFINAE constraint ensures that FPTYPE is a fundamental type, not a complex type.
Device	The device type, which must be base_device::DEVICE_CPU.
std::enable_if<std::is_same<FPTYPE,typename	GetTypeReal<FPTYPE>::type>::value, int>::type SFINAE constraint to ensure that FPTYPE is a fundamental type.
std::enable_if<std::is_same<Device,base_device::DEVICE_CPU>::value,int>::type	SFINAE constraint to ensure that Device is base_device::DEVICE_CPU.

Parameters

in	Pointer to the input data array in real space, of type FPTYPE*.
out	Pointer to the output data array in reciprocal space, of type std::complex<FPTYPE>*.
ik	Optional parameter, default value 0, representing some index or identifier.
add	Optional boolean flag, default value false, indicating whether to add the result to the existing values in the output array.
factor	Optional scaling factor, default value 1.0, applied to the output values.

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◆ real_to_recip() [2/2]

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 ModulePW::PW_Basis::real_to_recip	(	TR *	in,
		TK *	out,
		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::recip2real	(	const std::complex< FPTYPE > *	in,
		FPTYPE *	out,
		const bool	add = `false`,
		const FPTYPE	factor = `1.0`
	)		const

transform reciprocal space to real space

f(r)=1/V * \sum_{g} c(g)*exp(ig*r) Here we calculate 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::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

f(r)=1/V * \sum_{g} c(g)*exp(ig*r) Here we calculate f(r)

Parameters

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

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◆ recip2real_gpu() [1/2]

template<typename FPTYPE >

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

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◆ recip2real_gpu() [2/2]

template<typename FPTYPE >

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

◆ recip_to_real() [1/2]

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 ModulePW::PW_Basis::recip_to_real	(	TK *	in,
		TR *	out,
		const bool	add = `false`,
		const typename GetTypeReal< TK >::type	factor = `1.0`
	)		const

inline

Converts data from reciprocal space to real space on Cpu.

This function handles the conversion of data from reciprocal space (Fourier space) to real space. It supports complex types as input. The output can be either the same fundamental type or the underlying real type of a complex type.

Template Parameters

FPTYPE	The type of the input data, which can only be a compelx type (e.g., std::complex<float>, std::complex<double>)
Device	The device type, must be base_device::DEVICE_CPU.
std::enable_if<!std::is_same<FPTYPE,typename	GetTypeReal<FPTYPE>::type>::value, int>::type SFINAE constraint to ensure that FPTYPE is a complex type.
std::enable_if<std::is_same<Device,base_device::DEVICE_CPU>::value,int>::type	SFINAE constraint to ensure that Device is base_device::DEVICE_CPU.

Parameters

in	Pointer to the input data array in reciprocal space.
out	Pointer to the output data array in real space. If FPTYPE is a complex type, this should point to an array of the underlying real type.
add	Boolean flag indicating whether to add the result to the existing values in the output array.
factor	A scaling factor applied to the output values.

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◆ recip_to_real() [2/2]

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 ModulePW::PW_Basis::recip_to_real	(	TK *	in,
		TR *	out,
		const bool	add = `false`,
		const typename GetTypeReal< TK >::type	factor = `1.0`
	)		const

inline

Converts data from reciprocal space (Fourier space) to real space.

This function handles the conversion of data from reciprocal space (typically after a Fourier transform) to real space, supporting scenarios where the input is of a complex type and the output is of the underlying fundamental type.

Template Parameters

FPTYPE	The underlying fundamental type of the input data (e.g., float, double). Note that the actual type passed should be std::complex<FPTYPE>.
Device	The device type, which can be any supported device type (e.g., base_device::DEVICE_CPU).

Parameters

in	Pointer to the input data array in reciprocal space, of type std::complex<FPTYPE>*.
out	Pointer to the output data array in real space, of type FPTYPE*.
add	Optional boolean flag, default value false, indicating whether to add the result to the existing values in the output array.
factor	Optional scaling factor, default value 1.0, applied to the output values.

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◆ set_device()

void ModulePW::PW_Basis::set_device ( std::string device_ )

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◆ set_precision()

void ModulePW::PW_Basis::set_precision ( std::string precision_ )

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◆ setfullpw()

void ModulePW::PW_Basis::setfullpw	(	const bool	inpt_full_pw = `false`,
		const int	inpt_full_pw_dim = `0`
	)

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◆ setuptransform()

void ModulePW::PW_Basis::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

◆ classname

std::string ModulePW::PW_Basis::classname

◆ d_is2fftixy

int * ModulePW::PW_Basis::d_is2fftixy = nullptr

◆ device

std::string ModulePW::PW_Basis::device = "cpu"

protected

cpu or gpu

◆ distribution_type

int ModulePW::PW_Basis::distribution_type = 1

distribution method

◆ double_data_

bool ModulePW::PW_Basis::double_data_ = true

protected

if has double data

◆ fft_bundle

FFT_Bundle ModulePW::PW_Basis::fft_bundle

◆ fftixy2ip

int* ModulePW::PW_Basis::fftixy2ip =nullptr

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ fftnx

int ModulePW::PW_Basis::fftnx =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

◆ fftnxy

int ModulePW::PW_Basis::fftnxy =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ fftnxyz

int ModulePW::PW_Basis::fftnxyz =0

◆ fftny

int ModulePW::PW_Basis::fftny =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ fftnz

int ModulePW::PW_Basis::fftnz =0

◆ float_data_

bool ModulePW::PW_Basis::float_data_ = false

protected

if has float data

◆ full_pw

bool ModulePW::PW_Basis::full_pw = false

If set to 1, ecut will be ignored while collecting planewaves, so that all planewaves will be used. !! Note this parameter is not used in PW_BASIS_K !! sunliang added 2022-08-30.

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

◆ full_pw_dim

int ModulePW::PW_Basis::full_pw_dim = 0

If full_pw = 1, the dimention of FFT will be testricted to be (0) either odd or even; (1) odd only; (2) even only. sunliang added 2022-08-30.

◆ G

ModuleBase::Matrix3 ModulePW::PW_Basis::G

reciprocal lattice vector, unit in 1/lat0

◆ gamma_only

bool ModulePW::PW_Basis::gamma_only = false

only half g are used.

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

◆ gcar

ModuleBase::Vector3<double>* ModulePW::PW_Basis::gcar =nullptr

◆ gdirect

ModuleBase::Vector3<double>* ModulePW::PW_Basis::gdirect =nullptr

◆ gg

double* ModulePW::PW_Basis::gg =nullptr

◆ gg_uniq

double* ModulePW::PW_Basis::gg_uniq =nullptr

◆ ggecut

double ModulePW::PW_Basis::ggecut = 0.0

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

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

◆ GGT

ModuleBase::Matrix3 ModulePW::PW_Basis::GGT

GGT = G*GT.

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

◆ gridecut_lat

double ModulePW::PW_Basis::gridecut_lat = 0.0

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

◆ GT

ModuleBase::Matrix3 ModulePW::PW_Basis::GT

traspose of G

◆ ig2igg

int* ModulePW::PW_Basis::ig2igg =nullptr

◆ ig2isz

int* ModulePW::PW_Basis::ig2isz =nullptr

◆ ig2ixyz_gpu

int* ModulePW::PW_Basis::ig2ixyz_gpu = nullptr

◆ ig_gge0

int ModulePW::PW_Basis::ig_gge0 =-1

◆ is2fftixy

int* ModulePW::PW_Basis::is2fftixy =nullptr

◆ istot2ixy

int* ModulePW::PW_Basis::istot2ixy =nullptr

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ lat0

double ModulePW::PW_Basis::lat0 = 1

unit length for lattice, unit in bohr

◆ latvec

ModuleBase::Matrix3 ModulePW::PW_Basis::latvec

Unitcell lattice vectors, unit in lat0.

◆ lix

int ModulePW::PW_Basis::lix =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ liy

int ModulePW::PW_Basis::liy =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ ng_xeq0

int ModulePW::PW_Basis::ng_xeq0 = 0

◆ ngg

int ModulePW::PW_Basis::ngg =0

◆ nmaxgr

int ModulePW::PW_Basis::nmaxgr = 0

◆ nplane

int ModulePW::PW_Basis::nplane =0

◆ npw

int ModulePW::PW_Basis::npw =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ npw_per

int* ModulePW::PW_Basis::npw_per =nullptr

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ npwtot

int ModulePW::PW_Basis::npwtot =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ nrxx

int ModulePW::PW_Basis::nrxx =0

◆ nst

int ModulePW::PW_Basis::nst =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ nst_per

int* ModulePW::PW_Basis::nst_per =nullptr

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ nstnz

int ModulePW::PW_Basis::nstnz =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ nstot

int ModulePW::PW_Basis::nstot =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ numg

int* ModulePW::PW_Basis::numg =nullptr

◆ numr

int* ModulePW::PW_Basis::numr =nullptr

◆ numz

int* ModulePW::PW_Basis::numz =nullptr

◆ nx

int ModulePW::PW_Basis::nx =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

◆ nxy

int ModulePW::PW_Basis::nxy =0

◆ nxyz

int ModulePW::PW_Basis::nxyz =0

◆ ny

int ModulePW::PW_Basis::ny =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ nz

int ModulePW::PW_Basis::nz =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ omega

double ModulePW::PW_Basis::omega = 1.0

volume of the cell

◆ pool_world

MPI_Comm ModulePW::PW_Basis::pool_world =MPI_COMM_NULL

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ poolnproc

int ModulePW::PW_Basis::poolnproc = 1

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ poolrank

int ModulePW::PW_Basis::poolrank = 0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ precision

std::string ModulePW::PW_Basis::precision = "double"

protected

single, double, mixing

◆ rix

int ModulePW::PW_Basis::rix =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ riy

int ModulePW::PW_Basis::riy =0

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ startg

int* ModulePW::PW_Basis::startg =nullptr

◆ startnsz_per

int* ModulePW::PW_Basis::startnsz_per =nullptr

protected

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp, and /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp.

◆ startr

int* ModulePW::PW_Basis::startr =nullptr

◆ startz

int* ModulePW::PW_Basis::startz =nullptr

◆ startz_current

int ModulePW::PW_Basis::startz_current =0

◆ tpiba

double ModulePW::PW_Basis::tpiba = 1

2pi/lat0

◆ tpiba2

double ModulePW::PW_Basis::tpiba2 = 1

4pi^2/lat0^2

◆ xprime

bool ModulePW::PW_Basis::xprime = true

Examples: /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

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.h
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_basis.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method2.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributer.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_gatherscatter.h
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_init.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_transform.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/charge_extra_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_base_test.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

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ delmem_int_op

◆ resmem_int_op

◆ syncmem_int_h2d_op

Constructor & Destructor Documentation

◆ PW_Basis() [1/2]

◆ PW_Basis() [2/2]

◆ ~PW_Basis()

Member Function Documentation

◆ collect_local_pw()

◆ collect_st()

◆ collect_uniqgg()

◆ count_pw_st()

◆ create_maps()

◆ distribute_g()

◆ distribute_r()

◆ distribution_method1()

◆ distribution_method2()

◆ divide_sticks_1()

◆ divide_sticks_2()

◆ gatherp_scatters()

◆ gathers_scatterp()

◆ get_device()

◆ get_ig2isz_is2fftixy()

◆ get_istot2ixy()

◆ get_precision()

◆ getfftixy2is()

◆ getstartgr()

◆ initgrids() [1/2]

◆ initgrids() [2/2]

◆ initmpi()

◆ initparameters()

◆ real2recip() [1/2]

◆ real2recip() [2/2]

◆ real2recip_gpu() [1/2]

◆ real2recip_gpu() [2/2]

◆ real_to_recip() [1/2]

◆ real_to_recip() [2/2]

◆ recip2real() [1/2]

◆ recip2real() [2/2]

◆ recip2real_gpu() [1/2]

◆ recip2real_gpu() [2/2]

◆ recip_to_real() [1/2]

◆ recip_to_real() [2/2]

◆ set_device()

◆ set_precision()

◆ setfullpw()

◆ setuptransform()

Member Data Documentation

◆ classname

◆ d_is2fftixy

◆ device

◆ distribution_type

◆ double_data_

◆ fft_bundle

◆ fftixy2ip

◆ fftnx

◆ fftnxy

◆ fftnxyz

◆ fftny

◆ fftnz

◆ float_data_

◆ full_pw

◆ full_pw_dim

◆ G

◆ gamma_only

◆ gcar

◆ gdirect

◆ gg

◆ gg_uniq

◆ ggecut

◆ GGT

◆ gridecut_lat

◆ GT