Set of k-points. More...

#include <k_point_set.hpp>

Public Member Functions
	K_point_set (Simulation_context &ctx__)
	Create empty k-point set. More...

	K_point_set (Simulation_context &ctx__, r3::vector< int > k_grid__, r3::vector< int > k_shift__, int use_symmetry__)
	Create a regular mesh of k-points. More...

	K_point_set (Simulation_context &ctx__, std::vector< std::array< double, 3 > > vec__)
	Create k-point set from a list of vectors. More...

	K_point_set (Simulation_context &ctx__, std::initializer_list< std::array< double, 3 > > vec__)
	Create k-point set from a list of vectors. More...

void	initialize (std::vector< int > const &counts={})
	Initialize the k-point set. More...

template<typename T , sync_band_t what>
void	sync_band ()
	Sync band energies or occupancies between all MPI ranks. More...

template<typename T >
void	find_band_occupancies ()
	Find Fermi energy and band occupation numbers. More...

void	print_info ()
	Print basic info to the standard output. More...

void	save (std::string const &name__) const
	Save k-point set to HDF5 file. More...

void	load ()

double	valence_eval_sum () const
	Return sum of valence eigen-values. More...

double	entropy_sum () const
	Return entropy contribution from smearing. More...

auto const &	spl_num_kpoints () const

auto const &	comm () const

void	update ()
	Update k-points after moving atoms or changing the lattice vectors. More...

template<typename T >
auto	get_band_energies (int ik__, int ispn__) const
	Get a list of band energies for a given k-point index. More...

int	max_num_gkvec () const
	Return maximum number of G+k vectors among all k-points. More...

void	add_kpoint (r3::vector< double > vk__, double weight__)
	Add k-point to the set. More...

void	add_kpoints (sddk::mdarray< double, 2 > const &kpoints__, double const *weights__)
	Add multiple k-points to the set. More...

template<typename T >
K_point< T > *	get (int ik__) const

template<typename T >
K_point< T > *	get (int ik__)

int	num_kpoints () const
	Return total number of k-points. More...

auto	spl_num_kpoints (kp_index_t::local ikloc__) const

double	energy_fermi () const

void	set_energy_fermi (double energy_fermi__)

double	band_gap () const

int	find_kpoint (r3::vector< double > vk__)
	Find index of k-point. More...

auto &	ctx ()

const auto &	unit_cell ()

fft::Gvec	get_gkvec (kp_index_t::global jk__, int rank__)
	Send G+k vectors of k-point jk to a given rank. More...

template<>
K_point< double > *	get (int ik__) const

template<>
K_point< float > *	get (int ik__) const

Private Member Functions
	K_point_set (K_point_set &src)=delete
	Copy constuctor is not allowed.

void	create_k_mesh (r3::vector< int > k_grid__, r3::vector< int > k_shift__, int use_symmetry__)
	Create regular grid of k-points. More...

template<typename T >
double	valence_eval_sum () const
	Return sum of valence eigen-values store in Kpoint<T>. More...

template<typename T >
double	entropy_sum () const
	Return entropy contribution from smearing store in Kpoint<T>. More...

Private Attributes
Simulation_context &	ctx_
	Context of a simulation. More...

std::vector< std::unique_ptr< K_point< double > > >	kpoints_
	List of k-points. More...

splindex_chunk< kp_index_t >	spl_num_kpoints_
	Split index of k-points. More...

double	energy_fermi_ {0}
	Fermi energy which is searched in find_band_occupancies(). More...

double	band_gap_ {0}
	Band gap found by find_band_occupancies(). More...

bool	initialized_ {false}

Detailed Description

Set of k-points.

Definition at line 40 of file k_point_set.hpp.

Constructor & Destructor Documentation

◆ K_point_set() [1/4]

sirius::K_point_set::K_point_set ( Simulation_context & ctx__ )

inline

Create empty k-point set.

Definition at line 80 of file k_point_set.hpp.

◆ K_point_set() [2/4]

sirius::K_point_set::K_point_set	(	Simulation_context &	ctx__,
		r3::vector< int >	k_grid__,
		r3::vector< int >	k_shift__,
		int	use_symmetry__
	)

inline

Create a regular mesh of k-points.

Definition at line 86 of file k_point_set.hpp.

◆ K_point_set() [3/4]

sirius::K_point_set::K_point_set	(	Simulation_context &	ctx__,
		std::vector< std::array< double, 3 > >	vec__
	)

inline

Create k-point set from a list of vectors.

Definition at line 93 of file k_point_set.hpp.

◆ K_point_set() [4/4]

sirius::K_point_set::K_point_set	(	Simulation_context &	ctx__,
		std::initializer_list< std::array< double, 3 > >	vec__
	)

inline

Create k-point set from a list of vectors.

Definition at line 103 of file k_point_set.hpp.

Member Function Documentation

◆ create_k_mesh()

void sirius::K_point_set::create_k_mesh	(	r3::vector< int >	k_grid__,
		r3::vector< int >	k_shift__,
		int	use_symmetry__
	)

private

Create regular grid of k-points.

Definition at line 90 of file k_point_set.cpp.

◆ valence_eval_sum() [1/2]

template<typename T >

double sirius::K_point_set::valence_eval_sum

private

Return sum of valence eigen-values store in Kpoint<T>.

Definition at line 450 of file k_point_set.cpp.

◆ entropy_sum() [1/2]

template<typename T >

double sirius::K_point_set::entropy_sum

private

Return entropy contribution from smearing store in Kpoint<T>.

Definition at line 487 of file k_point_set.cpp.

◆ initialize()

void sirius::K_point_set::initialize ( std::vector< int > const & counts = {} )

Initialize the k-point set.

Definition at line 133 of file k_point_set.cpp.

◆ sync_band()

template<typename T , sync_band_t what>

void sirius::K_point_set::sync_band

Sync band energies or occupancies between all MPI ranks.

Definition at line 30 of file k_point_set.cpp.

◆ find_band_occupancies()

template<typename T >

template void sirius::K_point_set::find_band_occupancies< double > ( )

Find Fermi energy and band occupation numbers.

Definition at line 276 of file k_point_set.cpp.

◆ print_info()

void sirius::K_point_set::print_info ( )

Print basic info to the standard output.

Definition at line 534 of file k_point_set.cpp.

◆ save()

void sirius::K_point_set::save ( std::string const & name__ ) const

Save k-point set to HDF5 file.

Definition at line 564 of file k_point_set.cpp.

◆ load()

void sirius::K_point_set::load ( )

Todo:: check parameters of saved data in a separate function

Definition at line 586 of file k_point_set.cpp.

◆ valence_eval_sum() [2/2]

double sirius::K_point_set::valence_eval_sum ( ) const

Return sum of valence eigen-values.

Definition at line 472 of file k_point_set.cpp.

◆ entropy_sum() [2/2]

double sirius::K_point_set::entropy_sum ( ) const

Return entropy contribution from smearing.

Definition at line 520 of file k_point_set.cpp.

◆ spl_num_kpoints() [1/2]

auto const & sirius::K_point_set::spl_num_kpoints ( ) const

inline

Definition at line 133 of file k_point_set.hpp.

◆ comm()

auto const & sirius::K_point_set::comm ( ) const

inline

Definition at line 138 of file k_point_set.hpp.

◆ update()

void sirius::K_point_set::update ( )

inline

Update k-points after moving atoms or changing the lattice vectors.

Definition at line 144 of file k_point_set.hpp.

◆ get_band_energies()

template<typename T >

auto sirius::K_point_set::get_band_energies	(	int	ik__,
		int	ispn__
	)		const

inline

Get a list of band energies for a given k-point index.

Definition at line 157 of file k_point_set.hpp.

◆ max_num_gkvec()

int sirius::K_point_set::max_num_gkvec ( ) const

inline

Return maximum number of G+k vectors among all k-points.

Definition at line 167 of file k_point_set.hpp.

◆ add_kpoint()

void sirius::K_point_set::add_kpoint	(	r3::vector< double >	vk__,
		double	weight__
	)

inline

Add k-point to the set.

Definition at line 178 of file k_point_set.hpp.

◆ add_kpoints()

void sirius::K_point_set::add_kpoints	(	sddk::mdarray< double, 2 > const &	kpoints__,
		double const *	weights__
	)

inline

Add multiple k-points to the set.

Definition at line 187 of file k_point_set.hpp.

◆ get() [1/3]

template<typename T >

K_point< T > * sirius::K_point_set::get ( int ik__ )

inline

Definition at line 198 of file k_point_set.hpp.

◆ num_kpoints()

int sirius::K_point_set::num_kpoints ( ) const

inline

Return total number of k-points.

Definition at line 204 of file k_point_set.hpp.

◆ spl_num_kpoints() [2/2]

auto sirius::K_point_set::spl_num_kpoints ( kp_index_t::local ikloc__ ) const

inline

Definition at line 209 of file k_point_set.hpp.

◆ energy_fermi()

double sirius::K_point_set::energy_fermi ( ) const

inline

Definition at line 214 of file k_point_set.hpp.

◆ set_energy_fermi()

void sirius::K_point_set::set_energy_fermi ( double energy_fermi__ )

inline

Definition at line 219 of file k_point_set.hpp.

◆ band_gap()

double sirius::K_point_set::band_gap ( ) const

inline

Definition at line 224 of file k_point_set.hpp.

◆ find_kpoint()

int sirius::K_point_set::find_kpoint ( r3::vector< double > vk__ )

inline

Find index of k-point.

Definition at line 230 of file k_point_set.hpp.

◆ ctx()

auto & sirius::K_point_set::ctx ( )

inline

Definition at line 240 of file k_point_set.hpp.

◆ unit_cell()

const auto & sirius::K_point_set::unit_cell ( )

inline

Definition at line 245 of file k_point_set.hpp.

◆ get_gkvec()

fft::Gvec sirius::K_point_set::get_gkvec	(	kp_index_t::global	jk__,
		int	rank__
	)

inline

Send G+k vectors of k-point jk to a given rank.

Other ranks receive an empty Gvec placeholder

Definition at line 252 of file k_point_set.hpp.

◆ get() [2/3]

template<>

K_point< double > * sirius::K_point_set::get ( int ik__ ) const

inline

Definition at line 1 of file k_point_set.hpp.

◆ get() [3/3]

template<>

K_point< float > * sirius::K_point_set::get ( int ik__ ) const

inline

Definition at line 1 of file k_point_set.hpp.

Member Data Documentation

◆ ctx_

Simulation_context& sirius::K_point_set::ctx_

private

Context of a simulation.

Definition at line 44 of file k_point_set.hpp.

◆ kpoints_

std::vector<std::unique_ptr<K_point<double> > > sirius::K_point_set::kpoints_

private

List of k-points.

Definition at line 47 of file k_point_set.hpp.

◆ spl_num_kpoints_

splindex_chunk<kp_index_t> sirius::K_point_set::spl_num_kpoints_

private

Split index of k-points.

Definition at line 55 of file k_point_set.hpp.

◆ energy_fermi_

double sirius::K_point_set::energy_fermi_ {0}

private

Fermi energy which is searched in find_band_occupancies().

Definition at line 58 of file k_point_set.hpp.

◆ band_gap_

double sirius::K_point_set::band_gap_ {0}

private

Band gap found by find_band_occupancies().

Definition at line 61 of file k_point_set.hpp.

◆ initialized_

bool sirius::K_point_set::initialized_ {false}

private

Definition at line 69 of file k_point_set.hpp.

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

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ K_point_set() [1/4]

◆ K_point_set() [2/4]

◆ K_point_set() [3/4]

◆ K_point_set() [4/4]

Member Function Documentation

◆ create_k_mesh()

◆ valence_eval_sum() [1/2]

◆ entropy_sum() [1/2]

◆ initialize()

◆ sync_band()

◆ find_band_occupancies()

◆ print_info()

◆ save()

◆ load()

◆ valence_eval_sum() [2/2]

◆ entropy_sum() [2/2]

◆ spl_num_kpoints() [1/2]

◆ comm()

◆ update()

◆ get_band_energies()

◆ max_num_gkvec()

◆ add_kpoint()

◆ add_kpoints()

◆ get() [1/3]

◆ num_kpoints()

◆ spl_num_kpoints() [2/2]

◆ energy_fermi()

◆ set_energy_fermi()

◆ band_gap()

◆ find_kpoint()

◆ ctx()

◆ unit_cell()

◆ get_gkvec()

◆ get() [2/3]

◆ get() [3/3]

Member Data Documentation

◆ ctx_

◆ kpoints_

◆ spl_num_kpoints_

◆ energy_fermi_

◆ band_gap_

◆ initialized_