A set of G-vectors for FFTs and G+k basis functions. More...

#include <gvec.hpp>

Public Member Functions
	Gvec (r3::vector< double > vk__, r3::matrix< double > M__, double Gmax__, mpi::Communicator const &comm__, bool reduce_gvec__, double sym_tol__=1e-6)
	Constructor for G+k vectors. More...

	Gvec (r3::matrix< double > M__, double Gmax__, mpi::Communicator const &comm__, bool reduce_gvec__, double sym_tol__=1e-6)
	Constructor for G-vectors. More...

	Gvec (r3::matrix< double > M__, double Gmax__, fft::Grid const &fft_grid__, mpi::Communicator const &comm__, bool reduce_gvec__, double sym_tol__=1e-6)
	Constructor for G-vectors. More...

	Gvec (double Gmax__, Gvec const &gvec_base__)
	Constructor for G-vector distribution based on a previous set. More...

	Gvec (r3::matrix< double > M__, double Gmax__, bool reduce_gvec__, double sym_tol__=1e-6)
	Constructor for G-vectors with mpi_comm_self() More...

	Gvec (r3::vector< double > vk__, r3::matrix< double > M__, int ngv_loc__, int const *gv__, mpi::Communicator const &comm__, bool reduce_gvec__)
	Construct with the defined order of G-vectors. More...

	Gvec (mpi::Communicator const &comm__)
	Constructor for empty set of G-vectors. More...

Gvec &	operator= (Gvec &&src__)=default
	Move assignment operator.

	Gvec (Gvec &&src__)=default
	Move constructor.

auto const &	vk () const

mpi::Communicator const &	comm () const

auto const &	lattice_vectors (r3::matrix< double > lattice_vectors__)
	Set the new reciprocal lattice vectors. More...

auto const &	lattice_vectors () const
	Retrn a const reference to the reciprocal lattice vectors. More...

auto const	unit_cell_lattice_vectors () const

double	omega () const
	Return the volume of the real space unit cell that corresponds to the reciprocal lattice of G-vectors. More...

int	num_gvec () const
	Return the total number of G-vectors within the cutoff. More...

int	zcol_count (int rank__) const
	Number of z-columns for a fine-grained distribution. More...

int	zcol_offset (int rank__) const
	Offset in the global index of z-columns for a given rank. More...

int	gvec_count (int rank__) const
	Number of G-vectors for a fine-grained distribution. More...

int	count () const
	Number of G-vectors for a fine-grained distribution for the current MPI rank. More...

int	gvec_offset (int rank__) const
	Offset (in the global index) of G-vectors for a fine-grained distribution. More...

int	offset () const
	Offset (in the global index) of G-vectors for a fine-grained distribution for a current MPI rank. More...

int	skip_g0 () const
	Local starting index of G-vectors if G=0 is not counted. More...

int	num_shells () const
	Return number of G-vector shells. More...

template<index_domain_t idx_t>
r3::vector< int >	gvec (int ig__) const
	Return G vector in fractional coordinates. More...

template<index_domain_t idx_t>
r3::vector< double >	gkvec (int ig__) const
	Return G+k vector in fractional coordinates. More...

template<index_domain_t idx_t>
r3::vector< double >	gvec_cart (int ig__) const
	Return G vector in Cartesian coordinates. More...

template<index_domain_t idx_t>
r3::vector< double >	gkvec_cart (int ig__) const
	Return G+k vector in fractional coordinates. More...

int	shell (int ig__) const
	Return index of the G-vector shell by the G-vector index. More...

int	shell (r3::vector< int > const &G__) const

double	shell_len (int igs__) const
	Return length of the G-vector shell. More...

std::vector< double >	shells_len () const
	Get lengths of all G-vector shells. More...

template<index_domain_t idx_t>
double	gvec_len (int ig__) const
	Return length of the G-vector. More...

int	index_g12 (r3::vector< int > const &g1__, r3::vector< int > const &g2__) const

std::pair< int, bool >	index_g12_safe (r3::vector< int > const &g1__, r3::vector< int > const &g2__) const

int	index_by_gvec (r3::vector< int > const &G__) const
	Return a global G-vector index in the range [0, num_gvec) by the G-vector. More...

bool	reduced () const

bool	bare () const

int	num_zcol () const
	Return global number of z-columns. More...

int	num_zcol_local () const
	Return local number of z-columns. More...

z_column_descriptor const &	zcol (size_t idx__) const

int	gvec_base_mapping (int igloc_base__) const

int	num_gvec_shells_local () const

double	gvec_shell_len_local (int idx__) const

int	gvec_shell_idx_local (int igloc__) const

auto const &	gvec_local () const
	Return local list of G-vectors. More...

auto	gvec_local (int rank__) const
	Return local list of G-vectors for a given rank. More...

auto &	gvec_tp ()

auto const &	gvec_tp () const

auto &	gkvec_tp ()

auto const &	gkvec_tp () const

Private Member Functions
r3::vector< int >	gvec_by_full_index (uint32_t idx__) const
	Return corresponding G-vector for an index in the range [0, num_gvec). More...

void	find_z_columns (double Gmax__, fft::Grid const &fft_box__)
	Find z-columns of G-vectors inside a sphere with Gmax radius. More...

void	distribute_z_columns ()
	Distribute z-columns between MPI ranks. More...

void	find_gvec_shells ()
	Find a list of G-vector shells. More...

void	init_gvec_local ()
	Initialize lattice coordinates of the local fraction of G-vectors. More...

void	init_gvec_cart_local ()
	Initialize Cartesian coordinates of the local fraction of G-vectors. More...

void	init (fft::Grid const &fft_grid)
	Initialize everything. More...

	Gvec (Gvec const &src__)=delete

Gvec &	operator= (Gvec const &src__)=delete

Private Attributes
r3::vector< double >	vk_ {0, 0, 0}
	k-vector of G+k. More...

double	Gmax_ {0}
	Cutoff for \|G+k\| vectors. More...

r3::matrix< double >	lattice_vectors_
	Reciprocal lattice vectors. More...

mpi::Communicator	comm_
	Total communicator which is used to distribute G or G+k vectors. More...

bool	reduce_gvec_ {false}
	Indicates that G-vectors are reduced by inversion symmetry. More...

bool	bare_gvec_ {true}
	True if this a list of G-vectors without k-point shift. More...

int	num_gvec_ {0}
	Total number of G-vectors. More...

sddk::mdarray< uint32_t, 1 >	gvec_full_index_
	Mapping between G-vector index [0:num_gvec_) and a full index. More...

sddk::mdarray< int, 1 >	gvec_shell_
	Index of the shell to which the given G-vector belongs. More...

int	num_gvec_shells_
	Number of G-vector shells (groups of G-vectors with the same length). More...

sddk::mdarray< double, 1 >	gvec_shell_len_
	Radii (or lengths) of G-vector shells in a.u.^-1. More...

int	num_gvec_shells_local_
	Local number of G-vector shells for the local number of G-vectors. More...

std::vector< double >	gvec_shell_len_local_
	Radii of G-vector shells in the local index counting [0, num_gvec_shells_local) More...

std::vector< int >	gvec_shell_idx_local_
	Mapping between local index of G-vector and local G-shell index. More...

sddk::mdarray< int, 3 >	gvec_index_by_xy_

std::vector< z_column_descriptor >	z_columns_
	Global list of non-zero z-columns. More...

mpi::block_data_descriptor	gvec_distr_
	Fine-grained distribution of G-vectors. More...

mpi::block_data_descriptor	zcol_distr_
	Fine-grained distribution of z-columns. More...

Gvec const *	gvec_base_ {nullptr}
	Set of G-vectors on which the current G-vector distribution can be based. More...

sddk::mdarray< int, 1 >	gvec_base_mapping_
	Mapping between current and base G-vector sets. More...

sddk::mdarray< int, 2 >	gvec_
	Lattice coordinates of a local set of G-vectors. More...

sddk::mdarray< double, 2 >	gkvec_
	Lattice coordinates of a local set of G+k-vectors. More...

sddk::mdarray< double, 2 >	gvec_cart_
	Cartiesian coordinaes of a local set of G-vectors. More...

sddk::mdarray< double, 2 >	gkvec_cart_
	Cartesian coordinaes of a local set of G+k-vectors. More...

sddk::mdarray< double, 1 >	gvec_len_
	Length of the local fraction of G-vectors. More...

sddk::mdarray< double, 2 >	gvec_tp_

sddk::mdarray< double, 2 >	gkvec_tp_

int	offset_ {-1}
	Offset in the global index for the local part of G-vectors. More...

int	count_ {-1}
	Local number of G-vectors. More...

int	num_zcol_local_ {-1}
	Local number of z-columns. More...

double	sym_tol_ {1e-6}
	Symmetry tolerance of the real-space lattice. More...

Friends
void	serialize (serializer &s__, Gvec const &gv__)

void	deserialize (serializer &s__, Gvec &gv__)

Detailed Description

A set of G-vectors for FFTs and G+k basis functions.

Current implemntation supports up to 2^12 (4096) z-dimension of the FFT grid and 2^20 (1048576) number of z-columns. The order of z-sticks and G-vectors is not fixed and depends on the number of MPI ranks used for the parallelization.

Definition at line 129 of file gvec.hpp.

Constructor & Destructor Documentation

◆ Gvec() [1/7]

sirius::fft::Gvec::Gvec	(	r3::vector< double >	vk__,
		r3::matrix< double >	M__,
		double	Gmax__,
		mpi::Communicator const &	comm__,
		bool	reduce_gvec__,
		double	sym_tol__ = `1e-6`
	)

inline

Constructor for G+k vectors.

Parameters

[in]	vk	K-point vector of G+k
[in]	M	Reciprocal lattice vectors in column order
[in]	Gmax	Cutoff for G+k vectors
[in]	comm	Total communicator which is used to distribute G-vectors
[in]	reduce_gvec	True if G-vectors need to be reduced by inversion symmetry.
[in]	sym_tol	Unit cell lattice symmetry tolerance.

Definition at line 290 of file gvec.hpp.

◆ Gvec() [2/7]

sirius::fft::Gvec::Gvec	(	r3::matrix< double >	M__,
		double	Gmax__,
		mpi::Communicator const &	comm__,
		bool	reduce_gvec__,
		double	sym_tol__ = `1e-6`
	)

inline

Constructor for G-vectors.

Parameters

[in]	M	Reciprocal lattice vectors in column order
[in]	Gmax	Cutoff for G+k vectors
[in]	comm	Total communicator which is used to distribute G-vectors
[in]	reduce_gvec	True if G-vectors need to be reduced by inversion symmetry.
[in]	sym_tol	Unit cell lattice symmetry tolerance.

Definition at line 310 of file gvec.hpp.

◆ Gvec() [3/7]

sirius::fft::Gvec::Gvec	(	r3::matrix< double >	M__,
		double	Gmax__,
		fft::Grid const &	fft_grid__,
		mpi::Communicator const &	comm__,
		bool	reduce_gvec__,
		double	sym_tol__ = `1e-6`
	)

inline

Constructor for G-vectors.

Parameters

[in]	M	Reciprocal lattice vectors in column order
[in]	Gmax	Cutoff for G+k vectors
[in]	fft_grid	Provide explicit boundaries for the G-vector min and max frequencies.
[in]	comm	Total communicator which is used to distribute G-vectors
[in]	reduce_gvec	True if G-vectors need to be reduced by inversion symmetry.
[in]	sym_tol	Unit cell lattice symmetry tolerance.

Definition at line 329 of file gvec.hpp.

◆ Gvec() [4/7]

sirius::fft::Gvec::Gvec	(	double	Gmax__,
		Gvec const &	gvec_base__
	)

inline

Constructor for G-vector distribution based on a previous set.

Previous set of G-vectors must be a subset of the current set.

Definition at line 342 of file gvec.hpp.

◆ Gvec() [5/7]

sirius::fft::Gvec::Gvec	(	r3::matrix< double >	M__,
		double	Gmax__,
		bool	reduce_gvec__,
		double	sym_tol__ = `1e-6`
	)

inline

Constructor for G-vectors with mpi_comm_self()

Definition at line 354 of file gvec.hpp.

◆ Gvec() [6/7]

sirius::fft::Gvec::Gvec	(	r3::vector< double >	vk__,
		r3::matrix< double >	M__,
		int	ngv_loc__,
		int const *	gv__,
		mpi::Communicator const &	comm__,
		bool	reduce_gvec__
	)

inline

Construct with the defined order of G-vectors.

Definition at line 365 of file gvec.hpp.

◆ Gvec() [7/7]

sirius::fft::Gvec::Gvec ( mpi::Communicator const & comm__ )

inline

Constructor for empty set of G-vectors.

Definition at line 425 of file gvec.hpp.

Member Function Documentation

◆ gvec_by_full_index()

r3::vector< int > sirius::fft::Gvec::gvec_by_full_index ( uint32_t idx__ ) const

private

Return corresponding G-vector for an index in the range [0, num_gvec).

Definition at line 34 of file gvec.cpp.

◆ find_z_columns()

void sirius::fft::Gvec::find_z_columns	(	double	Gmax__,
		fft::Grid const &	fft_box__
	)

private

Find z-columns of G-vectors inside a sphere with Gmax radius.

This function also computes the total number of G-vectors.

Definition at line 48 of file gvec.cpp.

◆ distribute_z_columns()

void sirius::fft::Gvec::distribute_z_columns ( )

private

Distribute z-columns between MPI ranks.

Definition at line 208 of file gvec.cpp.

◆ find_gvec_shells()

void sirius::fft::Gvec::find_gvec_shells ( )

private

Find a list of G-vector shells.

G-vectors belonging to the same shell have the same length and transform to each other under a lattice symmetry operation.

Definition at line 275 of file gvec.cpp.

◆ init_gvec_local()

void sirius::fft::Gvec::init_gvec_local ( )

private

Initialize lattice coordinates of the local fraction of G-vectors.

Definition at line 372 of file gvec.cpp.

◆ init_gvec_cart_local()

void sirius::fft::Gvec::init_gvec_cart_local ( )

private

Initialize Cartesian coordinates of the local fraction of G-vectors.

Definition at line 388 of file gvec.cpp.

◆ init()

void sirius::fft::Gvec::init ( fft::Grid const & fft_grid )

private

Initialize everything.

Definition at line 420 of file gvec.cpp.

◆ vk()

auto const & sirius::fft::Gvec::vk ( ) const

inline

Definition at line 436 of file gvec.hpp.

◆ comm()

mpi::Communicator const & sirius::fft::Gvec::comm ( ) const

inline

Definition at line 441 of file gvec.hpp.

◆ lattice_vectors() [1/2]

auto const & sirius::fft::Gvec::lattice_vectors ( r3::matrix< double > lattice_vectors__ )

inline

Set the new reciprocal lattice vectors.

For the varibale-cell relaxation runs we need an option to preserve the number of G- and G+k vectors. Here we can set the new lattice vectors and update the relevant members of the Gvec class.

Definition at line 449 of file gvec.hpp.

◆ lattice_vectors() [2/2]

auto const & sirius::fft::Gvec::lattice_vectors ( ) const

inline

Retrn a const reference to the reciprocal lattice vectors.

Definition at line 458 of file gvec.hpp.

◆ unit_cell_lattice_vectors()

auto const sirius::fft::Gvec::unit_cell_lattice_vectors ( ) const

inline

Definition at line 463 of file gvec.hpp.

◆ omega()

double sirius::fft::Gvec::omega ( ) const

inline

Return the volume of the real space unit cell that corresponds to the reciprocal lattice of G-vectors.

Definition at line 471 of file gvec.hpp.

◆ num_gvec()

int sirius::fft::Gvec::num_gvec ( ) const

inline

Return the total number of G-vectors within the cutoff.

Definition at line 478 of file gvec.hpp.

◆ zcol_count()

int sirius::fft::Gvec::zcol_count ( int rank__ ) const

inline

Number of z-columns for a fine-grained distribution.

Definition at line 484 of file gvec.hpp.

◆ zcol_offset()

int sirius::fft::Gvec::zcol_offset ( int rank__ ) const

inline

Offset in the global index of z-columns for a given rank.

Definition at line 491 of file gvec.hpp.

◆ gvec_count()

int sirius::fft::Gvec::gvec_count ( int rank__ ) const

inline

Number of G-vectors for a fine-grained distribution.

Definition at line 498 of file gvec.hpp.

◆ count()

int sirius::fft::Gvec::count ( ) const

inline

Number of G-vectors for a fine-grained distribution for the current MPI rank.

The count and offset are borrowed from the MPI terminology for data distribution.

Definition at line 506 of file gvec.hpp.

◆ gvec_offset()

int sirius::fft::Gvec::gvec_offset ( int rank__ ) const

inline

Offset (in the global index) of G-vectors for a fine-grained distribution.

Definition at line 512 of file gvec.hpp.

◆ offset()

int sirius::fft::Gvec::offset ( ) const

inline

Offset (in the global index) of G-vectors for a fine-grained distribution for a current MPI rank.

The count and offset are borrowed from the MPI terminology for data distribution.

Definition at line 520 of file gvec.hpp.

◆ skip_g0()

int sirius::fft::Gvec::skip_g0 ( ) const

inline

Local starting index of G-vectors if G=0 is not counted.

Definition at line 526 of file gvec.hpp.

◆ num_shells()

int sirius::fft::Gvec::num_shells ( ) const

inline

Return number of G-vector shells.

Definition at line 532 of file gvec.hpp.

◆ gvec()

template<index_domain_t idx_t>

r3::vector< int > sirius::fft::Gvec::gvec ( int ig__ ) const

inline

Return G vector in fractional coordinates.

Definition at line 540 of file gvec.hpp.

◆ gkvec()

template<index_domain_t idx_t>

r3::vector< double > sirius::fft::Gvec::gkvec ( int ig__ ) const

inline

Return G+k vector in fractional coordinates.

Definition at line 557 of file gvec.hpp.

◆ gvec_cart()

template<index_domain_t idx_t>

r3::vector< double > sirius::fft::Gvec::gvec_cart ( int ig__ ) const

inline

Return G vector in Cartesian coordinates.

Definition at line 574 of file gvec.hpp.

◆ gkvec_cart()

template<index_domain_t idx_t>

r3::vector< double > sirius::fft::Gvec::gkvec_cart ( int ig__ ) const

inline

Return G+k vector in fractional coordinates.

Definition at line 592 of file gvec.hpp.

◆ shell() [1/2]

int sirius::fft::Gvec::shell ( int ig__ ) const

inline

Return index of the G-vector shell by the G-vector index.

Definition at line 608 of file gvec.hpp.

◆ shell() [2/2]

int sirius::fft::Gvec::shell ( r3::vector< int > const & G__ ) const

inline

Definition at line 613 of file gvec.hpp.

◆ shell_len()

double sirius::fft::Gvec::shell_len ( int igs__ ) const

inline

Return length of the G-vector shell.

Definition at line 619 of file gvec.hpp.

◆ shells_len()

std::vector< double > sirius::fft::Gvec::shells_len ( ) const

inline

Get lengths of all G-vector shells.

Definition at line 625 of file gvec.hpp.

◆ gvec_len()

template<index_domain_t idx_t>

double sirius::fft::Gvec::gvec_len ( int ig__ ) const

inline

Return length of the G-vector.

Definition at line 637 of file gvec.hpp.

◆ index_g12()

int sirius::fft::Gvec::index_g12	(	r3::vector< int > const &	g1__,
		r3::vector< int > const &	g2__
	)		const

inline

Definition at line 651 of file gvec.hpp.

◆ index_g12_safe()

std::pair< int, bool > sirius::fft::Gvec::index_g12_safe	(	r3::vector< int > const &	g1__,
		r3::vector< int > const &	g2__
	)		const

Definition at line 497 of file gvec.cpp.

◆ index_by_gvec()

int sirius::fft::Gvec::index_by_gvec ( r3::vector< int > const & G__ ) const

Return a global G-vector index in the range [0, num_gvec) by the G-vector.

The information about a G-vector index is encoded by two numbers: a starting index for the column of G-vectors and column's size. Depending on the geometry of the reciprocal lattice, z-columns may have only negative, only positive or both negative and positive frequencies for a given x and y. This information is used to compute the offset which is added to the starting index in order to get a full G-vector index. Check find_z_columns() to see how the z-columns are found and added to the list of columns.

Definition at line 518 of file gvec.cpp.

◆ reduced()

bool sirius::fft::Gvec::reduced ( ) const

inline

Definition at line 677 of file gvec.hpp.

◆ bare()

bool sirius::fft::Gvec::bare ( ) const

inline

Definition at line 682 of file gvec.hpp.

◆ num_zcol()

int sirius::fft::Gvec::num_zcol ( ) const

inline

Return global number of z-columns.

Definition at line 688 of file gvec.hpp.

◆ num_zcol_local()

int sirius::fft::Gvec::num_zcol_local ( ) const

inline

Return local number of z-columns.

Definition at line 694 of file gvec.hpp.

◆ zcol()

z_column_descriptor const & sirius::fft::Gvec::zcol ( size_t idx__ ) const

inline

Definition at line 699 of file gvec.hpp.

◆ gvec_base_mapping()

int sirius::fft::Gvec::gvec_base_mapping ( int igloc_base__ ) const

inline

Definition at line 704 of file gvec.hpp.

◆ num_gvec_shells_local()

int sirius::fft::Gvec::num_gvec_shells_local ( ) const

inline

Definition at line 710 of file gvec.hpp.

◆ gvec_shell_len_local()

double sirius::fft::Gvec::gvec_shell_len_local ( int idx__ ) const

inline

Definition at line 715 of file gvec.hpp.

◆ gvec_shell_idx_local()

int sirius::fft::Gvec::gvec_shell_idx_local ( int igloc__ ) const

inline

Definition at line 720 of file gvec.hpp.

◆ gvec_local() [1/2]

auto const & sirius::fft::Gvec::gvec_local ( ) const

inline

Return local list of G-vectors.

Definition at line 726 of file gvec.hpp.

◆ gvec_local() [2/2]

auto sirius::fft::Gvec::gvec_local ( int rank__ ) const

inline

Return local list of G-vectors for a given rank.

This function must be called by all MPI ranks of the G-vector communicator.

Definition at line 733 of file gvec.hpp.

◆ gvec_tp() [1/2]

auto & sirius::fft::Gvec::gvec_tp ( )

inline

Definition at line 746 of file gvec.hpp.

◆ gvec_tp() [2/2]

auto const & sirius::fft::Gvec::gvec_tp ( ) const

inline

Definition at line 751 of file gvec.hpp.

◆ gkvec_tp() [1/2]

auto & sirius::fft::Gvec::gkvec_tp ( )

inline

Definition at line 756 of file gvec.hpp.

◆ gkvec_tp() [2/2]

auto const & sirius::fft::Gvec::gkvec_tp ( ) const

inline

Definition at line 761 of file gvec.hpp.

Friends And Related Function Documentation

◆ serialize

void serialize	(	serializer &	s__,
		Gvec const &	gv__
	)

friend

Definition at line 744 of file gvec.cpp.

◆ deserialize

void deserialize	(	serializer &	s__,
		Gvec &	gv__
	)

friend

Definition at line 765 of file gvec.cpp.

Member Data Documentation

◆ vk_

r3::vector<double> sirius::fft::Gvec::vk_ {0, 0, 0}

private

k-vector of G+k.

Definition at line 133 of file gvec.hpp.

◆ Gmax_

double sirius::fft::Gvec::Gmax_ {0}

private

Cutoff for |G+k| vectors.

Definition at line 136 of file gvec.hpp.

◆ lattice_vectors_

r3::matrix<double> sirius::fft::Gvec::lattice_vectors_

private

Reciprocal lattice vectors.

Definition at line 139 of file gvec.hpp.

◆ comm_

mpi::Communicator sirius::fft::Gvec::comm_

private

Total communicator which is used to distribute G or G+k vectors.

Definition at line 142 of file gvec.hpp.

◆ reduce_gvec_

bool sirius::fft::Gvec::reduce_gvec_ {false}

private

Indicates that G-vectors are reduced by inversion symmetry.

Definition at line 145 of file gvec.hpp.

◆ bare_gvec_

bool sirius::fft::Gvec::bare_gvec_ {true}

private

True if this a list of G-vectors without k-point shift.

Definition at line 148 of file gvec.hpp.

◆ num_gvec_

int sirius::fft::Gvec::num_gvec_ {0}

private

Total number of G-vectors.

Definition at line 151 of file gvec.hpp.

◆ gvec_full_index_

sddk::mdarray<uint32_t, 1> sirius::fft::Gvec::gvec_full_index_

private

Mapping between G-vector index [0:num_gvec_) and a full index.

Full index is used to store x,y,z coordinates in a packed form in a single integer number. The index is equal to ((i << 12) + j) where i is the global index of z_column and j is the index of G-vector z-coordinate in the column i. This is a global array: each MPI rank stores exactly the same copy of the gvec_full_index_.

Limitations: size of z-dimension of FFT grid: 4096, number of z-columns: 1048576

Definition at line 161 of file gvec.hpp.

◆ gvec_shell_

sddk::mdarray<int, 1> sirius::fft::Gvec::gvec_shell_

private

Index of the shell to which the given G-vector belongs.

Definition at line 164 of file gvec.hpp.

◆ num_gvec_shells_

int sirius::fft::Gvec::num_gvec_shells_

private

Number of G-vector shells (groups of G-vectors with the same length).

Definition at line 167 of file gvec.hpp.

◆ gvec_shell_len_

sddk::mdarray<double, 1> sirius::fft::Gvec::gvec_shell_len_

private

Radii (or lengths) of G-vector shells in a.u.^-1.

Definition at line 170 of file gvec.hpp.

◆ num_gvec_shells_local_

int sirius::fft::Gvec::num_gvec_shells_local_

private

Local number of G-vector shells for the local number of G-vectors.

G-vectors are distributed by sticks, not by G-shells. This means that each rank stores local fraction of G-vectors with a non-consecutive G-shell index and not all G-shells are present at a given rank. This variable stores the number of G-shells which this rank holds.

Definition at line 176 of file gvec.hpp.

◆ gvec_shell_len_local_

std::vector<double> sirius::fft::Gvec::gvec_shell_len_local_

private

Radii of G-vector shells in the local index counting [0, num_gvec_shells_local)

Definition at line 179 of file gvec.hpp.

◆ gvec_shell_idx_local_

std::vector<int> sirius::fft::Gvec::gvec_shell_idx_local_

private

Mapping between local index of G-vector and local G-shell index.

Definition at line 182 of file gvec.hpp.

◆ gvec_index_by_xy_

sddk::mdarray<int, 3> sirius::fft::Gvec::gvec_index_by_xy_

private

Definition at line 184 of file gvec.hpp.

◆ z_columns_

std::vector<z_column_descriptor> sirius::fft::Gvec::z_columns_

private

Global list of non-zero z-columns.

Definition at line 187 of file gvec.hpp.

◆ gvec_distr_

mpi::block_data_descriptor sirius::fft::Gvec::gvec_distr_

private

Fine-grained distribution of G-vectors.

Definition at line 190 of file gvec.hpp.

◆ zcol_distr_

mpi::block_data_descriptor sirius::fft::Gvec::zcol_distr_

private

Fine-grained distribution of z-columns.

Definition at line 193 of file gvec.hpp.

◆ gvec_base_

Gvec const* sirius::fft::Gvec::gvec_base_ {nullptr}

private

Set of G-vectors on which the current G-vector distribution can be based.

This can be used to establish a local mapping between coarse and fine G-vector sets without MPI communication.

Definition at line 198 of file gvec.hpp.

◆ gvec_base_mapping_

sddk::mdarray<int, 1> sirius::fft::Gvec::gvec_base_mapping_

private

Mapping between current and base G-vector sets.

This mapping allows for a local-to-local copy of PW coefficients without any MPI communication.

Example:

// Copy from a coarse G-vector set.
for (int igloc = 0; igloc < ctx_.gvec_coarse().count(); igloc++) {
    rho_vec_[j]->f_pw_local(ctx_.gvec().gvec_base_mapping(igloc)) = rho_mag_coarse_[j]->f_pw_local(igloc);
}

Definition at line 211 of file gvec.hpp.

◆ gvec_

sddk::mdarray<int, 2> sirius::fft::Gvec::gvec_

private

Lattice coordinates of a local set of G-vectors.

This are also known as Miller indices

Definition at line 215 of file gvec.hpp.

◆ gkvec_

sddk::mdarray<double, 2> sirius::fft::Gvec::gkvec_

private

Lattice coordinates of a local set of G+k-vectors.

Definition at line 218 of file gvec.hpp.

◆ gvec_cart_

sddk::mdarray<double, 2> sirius::fft::Gvec::gvec_cart_

private

Cartiesian coordinaes of a local set of G-vectors.

Definition at line 221 of file gvec.hpp.

◆ gkvec_cart_

sddk::mdarray<double, 2> sirius::fft::Gvec::gkvec_cart_

private

Cartesian coordinaes of a local set of G+k-vectors.

Definition at line 224 of file gvec.hpp.

◆ gvec_len_

sddk::mdarray<double, 1> sirius::fft::Gvec::gvec_len_

private

Length of the local fraction of G-vectors.

Definition at line 227 of file gvec.hpp.

◆ gvec_tp_

sddk::mdarray<double, 2> sirius::fft::Gvec::gvec_tp_

private

Definition at line 230 of file gvec.hpp.

◆ gkvec_tp_

sddk::mdarray<double, 2> sirius::fft::Gvec::gkvec_tp_

private

Definition at line 233 of file gvec.hpp.

◆ offset_

int sirius::fft::Gvec::offset_ {-1}

private

Offset in the global index for the local part of G-vectors.

Definition at line 236 of file gvec.hpp.

◆ count_

int sirius::fft::Gvec::count_ {-1}

private

Local number of G-vectors.

Definition at line 239 of file gvec.hpp.

◆ num_zcol_local_

int sirius::fft::Gvec::num_zcol_local_ {-1}

private

Local number of z-columns.

Definition at line 242 of file gvec.hpp.

◆ sym_tol_

double sirius::fft::Gvec::sym_tol_ {1e-6}

private

Symmetry tolerance of the real-space lattice.

Definition at line 245 of file gvec.hpp.

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

Public Member Functions

Private Member Functions

Private Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ Gvec() [1/7]

◆ Gvec() [2/7]

◆ Gvec() [3/7]

◆ Gvec() [4/7]

◆ Gvec() [5/7]

◆ Gvec() [6/7]

◆ Gvec() [7/7]

Member Function Documentation

◆ gvec_by_full_index()

◆ find_z_columns()

◆ distribute_z_columns()

◆ find_gvec_shells()

◆ init_gvec_local()

◆ init_gvec_cart_local()

◆ init()

◆ vk()

◆ comm()

◆ lattice_vectors() [1/2]

◆ lattice_vectors() [2/2]

◆ unit_cell_lattice_vectors()

◆ omega()

◆ num_gvec()

◆ zcol_count()

◆ zcol_offset()

◆ gvec_count()

◆ count()

◆ gvec_offset()

◆ offset()

◆ skip_g0()

◆ num_shells()

◆ gvec()

◆ gkvec()

◆ gvec_cart()

◆ gkvec_cart()

◆ shell() [1/2]

◆ shell() [2/2]

◆ shell_len()

◆ shells_len()

◆ gvec_len()

◆ index_g12()

◆ index_g12_safe()

◆ index_by_gvec()

◆ reduced()

◆ bare()

◆ num_zcol()

◆ num_zcol_local()

◆ zcol()

◆ gvec_base_mapping()

◆ num_gvec_shells_local()

◆ gvec_shell_len_local()

◆ gvec_shell_idx_local()

◆ gvec_local() [1/2]

◆ gvec_local() [2/2]

◆ gvec_tp() [1/2]

◆ gvec_tp() [2/2]

◆ gkvec_tp() [1/2]

◆ gkvec_tp() [2/2]

Friends And Related Function Documentation

◆ serialize

◆ deserialize

Member Data Documentation

◆ vk_

◆ Gmax_

◆ lattice_vectors_

◆ comm_

◆ reduce_gvec_

◆ bare_gvec_

◆ num_gvec_

◆ gvec_full_index_

◆ gvec_shell_

◆ num_gvec_shells_

◆ gvec_shell_len_

◆ num_gvec_shells_local_

◆ gvec_shell_len_local_