KVectorUtils Namespace Reference

Functions
void	kvec_d2c (K_Vectors &kv, const ModuleBase::Matrix3 &reciprocal_vec)
void	kvec_c2d (K_Vectors &kv, const ModuleBase::Matrix3 &latvec)
void	set_both_kvec (K_Vectors &kv, const ModuleBase::Matrix3 &G, const ModuleBase::Matrix3 &R, std::string &skpt)
	Sets both the direct and Cartesian k-vectors.
void	set_after_vc (K_Vectors &kv, const int &nspin, const ModuleBase::Matrix3 &G)
	Sets up the k-points after a volume change.
void	print_klists (const K_Vectors &kv, std::ofstream &ofs)
	Prints the k-points in both Cartesian and direct coordinates.
void	kvec_mpi_k (K_Vectors &kv)
	Distributes k-points among MPI processes.
void	kvec_ibz_kpoint (K_Vectors &kv, const ModuleSymmetry::Symmetry &symm, bool use_symm, std::string &skpt, const UnitCell &ucell, bool &match)
	Generates irreducible k-points in the Brillouin zone considering symmetry operations.

Function Documentation

kvec_c2d()

void KVectorUtils::kvec_c2d	(	K_Vectors &	kv,
		const ModuleBase::Matrix3 &	latvec
	)

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kvec_d2c()

void KVectorUtils::kvec_d2c	(	K_Vectors &	kv,
		const ModuleBase::Matrix3 &	reciprocal_vec
	)

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kvec_ibz_kpoint()

void KVectorUtils::kvec_ibz_kpoint	(	K_Vectors &	kv,
		const ModuleSymmetry::Symmetry &	symm,
		bool	use_symm,
		std::string &	skpt,
		const UnitCell &	ucell,
		bool &	match
	)

Generates irreducible k-points in the Brillouin zone considering symmetry operations.

This function calculates the irreducible k-points (IBZ) from the given k-points, taking into account the symmetry of the unit cell. It updates the symmetry-matched k-points and generates the corresponding weight for each k-point.

Parameters

symm	The symmetry information of the system.
use_symm	A flag indicating whether to use symmetry operations.
skpt	A string to store the formatted k-points information.
ucell	The unit cell of the crystal.
match	A boolean flag that indicates if the results matches the real condition.

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kvec_mpi_k()

void KVectorUtils::kvec_mpi_k

(

K_Vectors &

kv

)

Distributes k-points among MPI processes.

This function distributes the k-points among the MPI processes. Each process gets a subset of the k-points to work on. The function also broadcasts various variables related to the k-points to all processes.

Parameters

kv	The K_Vectors object containing the k-point information.

Returns

void

Note

This function is only compiled and used if MPI is enabled.

The function assumes that the number of k-points (nkstot) is greater than 0.

The function broadcasts the flags kc_done and kd_done, the number of spins (nspin), the total number of k-points (nkstot), the full number of k-points (nkstot_full), the Monkhorst-Pack grid (nmp), the k-point offsets (koffset), and the segment IDs of the k-points (kl_segids).

The function also broadcasts the indices of the k-points (isk), their weights (wk), and their Cartesian and direct coordinates (kvec_c and kvec_d).

If a process has no k-points to work on, the function will quit with an error message.

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print_klists()

void KVectorUtils::print_klists	(	const K_Vectors &	kv,
		std::ofstream &	ofs
	)

Prints the k-points in both Cartesian and direct coordinates.

This function prints the k-points in both Cartesian and direct coordinates to the output file stream. The output includes the index, x, y, and z coordinates, and the weight of each k-point.

Parameters

ofs	The output file stream to which the k-points are printed.

Returns

void

Note

The function first checks if the total number of k-points (nkstot) is less than the number of k-points for the current spin (nks). If so, it prints an error message and quits.

The function prints the k-points in a table format, with separate tables for Cartesian and direct coordinates.

The function uses the FmtCore::format function to format the output.

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set_after_vc()

void KVectorUtils::set_after_vc	(	K_Vectors &	kv,
		const int &	nspin,
		const ModuleBase::Matrix3 &	G
	)

Sets up the k-points after a volume change.

This function sets up the k-points after a volume change in the system. It sets the Cartesian and direct k-vectors based on the new reciprocal and real space lattice vectors.

Parameters

kv	The K_Vectors object containing the k-point information.
nspin_in	The number of spins. 1 for non-spin-polarized calculations and 2 for spin-polarized calculations.
reciprocal_vec	The new reciprocal lattice matrix.

Returns

void

Note

The function first sets the number of spins (nspin) to the input value.

The direct k-vectors have been set (kd_done = true) but the Cartesian k-vectors have not (kc_done = false) after a volume change. The function calculates the Cartesian k-vectors by multiplying the direct k-vectors with the reciprocal lattice matrix.

The function also prints a table of the direct k-vectors and their weights.

The function calls the print_klists function to print the k-points in both Cartesian and direct coordinates.

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set_both_kvec()

void KVectorUtils::set_both_kvec	(	K_Vectors &	kv,
		const ModuleBase::Matrix3 &	G,
		const ModuleBase::Matrix3 &	R,
		std::string &	skpt
	)

Sets both the direct and Cartesian k-vectors.

This function sets both the direct and Cartesian k-vectors based on the input parameters. It also checks the k-point type and sets the corresponding flags.

Parameters

kv	The K_Vectors object containing the k-point information.
G	The reciprocal lattice matrix.
R	The real space lattice matrix.
skpt	A string to store the k-point table.

Returns

void

Note

If the k-point type is neither "Cartesian" nor "Direct", an error message will be printed.

The function sets the flags kd_done and kc_done to indicate whether the direct and Cartesian k-vectors have been set, respectively.

The function also prints a table of the direct k-vectors and their weights.

If the function is called by the master process (MY_RANK == 0), the k-point table is also stored in the string skpt.

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