#include <klist.h>

Collaboration diagram for K_Vectors:

Public Member Functions
	K_Vectors ()

	~K_Vectors ()

K_Vectors &	operator= (const K_Vectors &)=default

K_Vectors &	operator= (K_Vectors &&rhs)=default

void	set (const UnitCell &ucell, const ModuleSymmetry::Symmetry &symm, const std::string &k_file_name, const int &nspin, const ModuleBase::Matrix3 &reciprocal_vec, const ModuleBase::Matrix3 &latvec, std::ofstream &ofs)
	Set up the k-points for the system.

int	get_nks () const

int	get_nkstot () const

int	get_nkstot_full () const

double	get_koffset (const int i) const

int	get_k_nkstot () const

int	get_nspin () const

std::string	get_k_kword () const

void	set_nks (int value)

void	set_nkstot (int value)

void	set_nkstot_full (int value)

void	set_nspin (int value)

bool	get_is_mp () const

void	update_use_ibz (const int &nkstot_ibz, const std::vector< ModuleBase::Vector3< double > > &kvec_d_ibz, const std::vector< double > &wk_ibz)
	Updates the k-points to use the irreducible Brillouin zone (IBZ).

Public Attributes
std::vector< ModuleBase::Vector3< double > >	kvec_c

std::vector< ModuleBase::Vector3< double > >	kvec_d
	Cartesian coordinates of k points.

std::vector< double >	wk
	Direct coordinates of k points.

std::vector< int >	ngk
	wk, weight of k points

std::vector< int >	isk
	ngk, number of plane waves for each k point

int	nmp [3] ={0}
	distinguish spin up and down k points

std::vector< int >	kl_segids
	Number of Monhorst-Pack.

std::vector< std::map< int, ModuleBase::Vector3< double > > >	kstars
	index of kline segment

bool	kc_done = false

bool	kd_done = false

Parallel_Kpoints	para_k
	parallel for kpoints

std::vector< int >	ik2iktot
	[nks] map ik to the global index of k points

std::vector< int >	ibz_index
	map k points (before symmetry reduction) to irreducible k-points

Private Member Functions
void	renew (const int &kpoint_number)
	Resize the k-point related vectors according to the new k-point number.

bool	read_kpoints (const UnitCell &ucell, const std::string &fn)
	Reads the k-points from a file.

void	interpolate_k_between (std::ifstream &ifk, std::vector< ModuleBase::Vector3< double > > &kvec)
	Adds k-points linearly between special points.

void	Monkhorst_Pack (const int nmp_in, const double koffset_in, const int tipo)
	Generates k-points using the Monkhorst-Pack scheme.

double	Monkhorst_Pack_formula (const int &k_type, const double &offset, const int &n, const int &dim)
	Calculates the coordinate of a k-point using the Monkhorst-Pack scheme.

void	normalize_wk (const int &degspin)
	Normalizes the weights of the k-points.

void	set_kup_and_kdw ()
	Sets up the k-points for spin-up and spin-down calculations.

void	cal_ik_global ()
	Gets the global index of a k-point.

Private Attributes
int	nks = 0
	number of symmetry-reduced k points in this pool(processor, up+dw)

int	nkstot = 0
	number of symmetry-reduced k points in full k mesh

int	nkstot_full = 0
	number of k points before symmetry reduction in full k mesh

int	nspin = 0

double	koffset [3] = {0.0}

std::string	k_kword

int	k_nkstot = 0

bool	is_mp = false

Friends
void	KVectorUtils::kvec_mpi_k (K_Vectors &kvec)

Constructor & Destructor Documentation

◆ K_Vectors()

K_Vectors::K_Vectors ( )

inline

◆ ~K_Vectors()

K_Vectors::~K_Vectors ( )

inline

Member Function Documentation

◆ cal_ik_global()

void K_Vectors::cal_ik_global ( )

private

Gets the global index of a k-point.

Returns: this->ik2iktot[ik]

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◆ get_is_mp()

bool K_Vectors::get_is_mp ( ) const

inline

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◆ get_k_kword()

std::string K_Vectors::get_k_kword ( ) const

inline

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◆ get_k_nkstot()

int K_Vectors::get_k_nkstot ( ) const

inline

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◆ get_koffset()

double K_Vectors::get_koffset ( const int i ) const

inline

◆ get_nks()

int K_Vectors::get_nks ( ) const

inline

◆ get_nkstot()

int K_Vectors::get_nkstot ( ) const

inline

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◆ get_nkstot_full()

int K_Vectors::get_nkstot_full ( ) const

inline

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◆ get_nspin()

int K_Vectors::get_nspin ( ) const

inline

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◆ interpolate_k_between()

void K_Vectors::interpolate_k_between	(	std::ifstream &	ifk,
		std::vector< ModuleBase::Vector3< double > > &	kvec
	)

private

Adds k-points linearly between special points.

This function adds k-points linearly between special points in the Brillouin zone. The special points and the number of k-points between them are read from an input file.

Parameters

ifk	The input file stream from which the special points and the number of k-points between them are read.
kvec	A vector to store the generated k-points.

Returns: void

Note: The function first reads the number of special points (nks_special) and the number of k-points between them (nkl) from the input file.; The function then recalculates the total number of k-points (nkstot) based on the number of k-points between the special points.; The function generates the k-points by linearly interpolating between the special points.; The function also assigns a segment ID to each k-point to distinguish different k-line segments.; The function checks that the total number of generated k-points matches the calculated total number of k-points.; The function checks that the size of the segment ID vector matches the total number of k-points.

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◆ Monkhorst_Pack()

void K_Vectors::Monkhorst_Pack	(	const int *	nmp_in,
		const double *	koffset_in,
		const int	tipo
	)

private

Generates k-points using the Monkhorst-Pack scheme.

This function generates k-points in the reciprocal space using the Monkhorst-Pack scheme.

Parameters

nmp_in	the number of k-points in each dimension.
koffset_in	the offset for the k-points in each dimension.
k_type	The type of k-point. 1 means without Gamma point, 0 means with Gamma.

Returns: void

Note: The function assumes that the k-points are evenly distributed in the reciprocal space.; The function sets the weight of each k-point to be equal, so that the total weight of all k-points is 1.; The function sets the flag kd_done to true to indicate that the k-points have been generated.

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◆ Monkhorst_Pack_formula()

double K_Vectors::Monkhorst_Pack_formula	(	const int &	k_type,
		const double &	offset,
		const int &	n,
		const int &	dim
	)

private

Calculates the coordinate of a k-point using the Monkhorst-Pack scheme.

This function calculates the coordinate of a k-point in the reciprocal space using the Monkhorst-Pack scheme. The Monkhorst-Pack scheme is a method for generating k-points in the Brillouin zone.

Parameters

k_type	The type of k-point. 1 means without Gamma point, 0 means with Gamma.
offset	The offset for the k-point.
n	The index of the k-point in the current dimension.
dim	The total number of k-points in the current dimension.

Returns: double Returns the coordinate of the k-point.

Note: The function assumes that the k-points are evenly distributed in the reciprocal space.

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◆ normalize_wk()

void K_Vectors::normalize_wk ( const int & degspin )

private

Normalizes the weights of the k-points.

This function normalizes the weights of the k-points so that their sum is equal to the degeneracy of spin (degspin).

Parameters

degspin The degeneracy of spin. This is 1 for non-spin-polarized calculations and 2 for spin-polarized calculations.

Returns: void

Note: This function should only be called by the master process (MY_RANK == 0).; The function assumes that the sum of the weights of the k-points is greater than 0.; The function first normalizes the weights so that their sum is 1, and then scales them by the degeneracy of spin.

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◆ operator=() [1/2]

K_Vectors & K_Vectors::operator= ( const K_Vectors & )

default

◆ operator=() [2/2]

K_Vectors & K_Vectors::operator= ( K_Vectors && rhs )

default

◆ read_kpoints()

bool K_Vectors::read_kpoints	(	const UnitCell &	ucell,
		const std::string &	fn
	)

private

Reads the k-points from a file.

This function reads the k-points from a file specified by the filename. It supports both Cartesian and Direct coordinates, and can handle different types of k-points, including Gamma, Monkhorst-Pack, and Line mode. It also supports automatic generation of k-points file if the file does not exist.

Parameters

fn	The name of the file containing the k-points.

Returns: bool Returns true if the k-points are successfully read from the file, false otherwise.

Note: It will generate a k-points file automatically according to the global variables GAMMA_ONLY_LOCAL and KSPACING.; If the k-points type is neither Gamma nor Monkhorst-Pack, it will quit with a warning.; If the k-points type is Line mode and the symmetry flag is 1, it will quit with a warning.; If the number of k-points is greater than 100000, it will quit with a warning.

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◆ renew()

void K_Vectors::renew ( const int & kpoint_number )

private

Resize the k-point related vectors according to the new k-point number.

This function resizes the vectors that store the k-point information, including the Cartesian and Direct coordinates of k-points, the weights of k-points, the index of k-points, and the number of plane waves for each k-point.

Parameters

kpoint_number The new number of k-points.

Returns: void

Note: The memory recording lines are commented out. If you want to track the memory usage, you can uncomment these lines.

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◆ set()

void K_Vectors::set	(	const UnitCell &	ucell,
		const ModuleSymmetry::Symmetry &	symm,
		const std::string &	k_file_name,
		const int &	nspin,
		const ModuleBase::Matrix3 &	reciprocal_vec,
		const ModuleBase::Matrix3 &	latvec,
		std::ofstream &	ofs
	)

Set up the k-points for the system.

This function sets up the k-points according to the input parameters and symmetry operations. It also treats the spin as another set of k-points.

Parameters

symm	The symmetry of the system.
k_file_name	The name of the file containing the k-points.
nspin_in	The number of spins.
reciprocal_vec	The reciprocal vector of the system.
latvec	The lattice vector of the system.

Returns: void

Note: This function will quit with a warning if something goes wrong while reading the KPOINTS file.; If the optimized lattice type of the reciprocal lattice cannot match the optimized real lattice, it will output a warning and suggest possible solutions.; Only available for nspin = 1 or 2 or 4.

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◆ set_kup_and_kdw()

void K_Vectors::set_kup_and_kdw ( )

private

Sets up the k-points for spin-up and spin-down calculations.

This function sets up the k-points for spin-up and spin-down calculations. If the calculation is spin-polarized (nspin = 2), the number of k-points is doubled. The first half of the k-points correspond to spin-up, and the second half correspond to spin-down. 2 for LSDA 4 for non-collinear

Returns: void

Note: For non-spin-polarized calculations (nspin = 1 or 4), the function simply sets the spin index of all k-points to 0.; For spin-polarized calculations (nspin = 2), the function duplicates the k-points and their weights, sets the spin index of the first half of the k-points to 0 (spin-up), and the spin index of the second half to 1 (spin-down).; The function also doubles the total number of k-points (nks and nkstot) for spin-polarized calculations.; The function prints the total number of k-points for spin-polarized calculations.

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◆ set_nks()

void K_Vectors::set_nks ( int value )

inline

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◆ set_nkstot()

void K_Vectors::set_nkstot ( int value )

inline

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◆ set_nkstot_full()

void K_Vectors::set_nkstot_full ( int value )

inline

◆ set_nspin()

void K_Vectors::set_nspin ( int value )

inline

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◆ update_use_ibz()

void K_Vectors::update_use_ibz	(	const int &	nkstot_ibz,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d_ibz,
		const std::vector< double > &	wk_ibz
	)

Updates the k-points to use the irreducible Brillouin zone (IBZ).

This function updates the k-points to use the irreducible Brillouin zone (IBZ) instead of the full Brillouin zone.

Returns: void

Note: This function should only be called by the master process (MY_RANK == 0).; This function assumes that the number of k-points in the IBZ (nkstot_ibz) is greater than 0.; This function updates the total number of k-points (nkstot) to be the number of k-points in the IBZ.; This function resizes the vector of k-points (kvec_d) and updates its values to be the k-points in the IBZ.; This function also updates the weights of the k-points (wk) to be the weights in the IBZ.; After this function is called, the flag kd_done is set to true to indicate that the k-points have been updated, and the flag kc_done is set to false to indicate that the Cartesian coordinates of the k-points need to be recalculated.

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Friends And Related Symbol Documentation

◆ KVectorUtils::kvec_mpi_k

void KVectorUtils::kvec_mpi_k ( K_Vectors & kvec )

friend

Member Data Documentation

◆ ibz_index

std::vector<int> K_Vectors::ibz_index

map k points (before symmetry reduction) to irreducible k-points

◆ ik2iktot

std::vector<int> K_Vectors::ik2iktot

[nks] map ik to the global index of k points

◆ is_mp

bool K_Vectors::is_mp = false

private

◆ isk

std::vector<int> K_Vectors::isk

ngk, number of plane waves for each k point

◆ k_kword

std::string K_Vectors::k_kword

private

◆ k_nkstot

int K_Vectors::k_nkstot = 0

private

◆ kc_done

bool K_Vectors::kc_done = false

◆ kd_done

bool K_Vectors::kd_done = false

◆ kl_segids

std::vector<int> K_Vectors::kl_segids

Number of Monhorst-Pack.

◆ koffset

double K_Vectors::koffset[3] = {0.0}

private

◆ kstars

std::vector<std::map<int, ModuleBase::Vector3<double> > > K_Vectors::kstars

index of kline segment

equal k points to each ibz-kpont, corresponding to a certain symmetry operations. dim: [iks_ibz][(isym, kvec_d)]

◆ kvec_c

std::vector<ModuleBase::Vector3<double> > K_Vectors::kvec_c

◆ kvec_d

std::vector<ModuleBase::Vector3<double> > K_Vectors::kvec_d

Cartesian coordinates of k points.

◆ ngk

std::vector<int> K_Vectors::ngk

wk, weight of k points

◆ nks

int K_Vectors::nks = 0

private

number of symmetry-reduced k points in this pool(processor, up+dw)

◆ nkstot

int K_Vectors::nkstot = 0

private

number of symmetry-reduced k points in full k mesh

◆ nkstot_full

int K_Vectors::nkstot_full = 0

private

number of k points before symmetry reduction in full k mesh

◆ nmp

int K_Vectors::nmp[3] ={0}

distinguish spin up and down k points

◆ nspin

int K_Vectors::nspin = 0

private

◆ para_k

Parallel_Kpoints K_Vectors::para_k

parallel for kpoints

◆ wk

std::vector<double> K_Vectors::wk

Direct coordinates of k points.

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

/home/runner/work/abacus-develop/abacus-develop/source/source_cell/klist.h
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/klist.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Friends

Constructor & Destructor Documentation

◆ K_Vectors()

◆ ~K_Vectors()

Member Function Documentation

◆ cal_ik_global()

◆ get_is_mp()

◆ get_k_kword()

◆ get_k_nkstot()

◆ get_koffset()

◆ get_nks()

◆ get_nkstot()

◆ get_nkstot_full()

◆ get_nspin()

◆ interpolate_k_between()

◆ Monkhorst_Pack()

◆ Monkhorst_Pack_formula()

◆ normalize_wk()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ read_kpoints()

◆ renew()

◆ set()

◆ set_kup_and_kdw()

◆ set_nks()

◆ set_nkstot()

◆ set_nkstot_full()

◆ set_nspin()

◆ update_use_ibz()

Friends And Related Symbol Documentation

◆ KVectorUtils::kvec_mpi_k

Member Data Documentation

◆ ibz_index

◆ ik2iktot

◆ is_mp

◆ isk

◆ k_kword

◆ k_nkstot

◆ kc_done

◆ kd_done

◆ kl_segids

◆ koffset

◆ kstars

◆ kvec_c

◆ kvec_d

◆ ngk

◆ nks

◆ nkstot

◆ nkstot_full

◆ nmp

◆ nspin

◆ para_k

◆ wk