#include <density_matrix.h>

Collaboration diagram for elecstate::DensityMatrix< TK, TR >:

Public Member Functions
	~DensityMatrix ()
	Destructor of class DensityMatrix.

	DensityMatrix (const Parallel_Orbitals *_paraV, const int nspin, const std::vector< ModuleBase::Vector3< double > > &kvec_d, const int nk)
	Constructor of class DensityMatrix for multi-k calculation.

	DensityMatrix (const Parallel_Orbitals *_paraV, const int nspin)
	Constructor of class DensityMatrix for gamma-only calculation, where kvector is not required.

void	init_DMR (const Grid_Driver GridD_in, const UnitCell ucell)
	initialize density matrix DMR from UnitCell

void	init_DMR (Record_adj &ra, const UnitCell *ucell)
	initialize density matrix DMR from UnitCell and RA

void	init_DMR (const hamilt::HContainer< TR > &_DMR_in)
	initialize density matrix DMR from another HContainer now only support HContainer<double>

void	init_DMR (const hamilt::HContainer< TRShift > &_DMR_in)
	initialize density matrix DMR from another HContainer this is a temprory function for NSPIN=4 case since copy HContainer from another HContainer with different TR is not supported yet would be refactor in the future

void	set_DMK (const int ispin, const int ik, const int i, const int j, const TK value)
	set _DMK element directly

void	set_DMK_zero ()
	set _DMK element to zero

TK	get_DMK (const int ispin, const int ik, const int i, const int j) const
	get a matrix element of density matrix dm(k)

int	get_DMK_nks () const
	get total number of k-points of density matrix dm(k)

int	get_DMK_size () const

int	get_DMK_nrow () const
	get number of rows of density matrix dm(k)

int	get_DMK_ncol () const
	get number of columns of density matrix dm(k)

hamilt::HContainer< TR > *	get_DMR_pointer (const int ispin) const
	get pointer of DMR

const std::vector< hamilt::HContainer< TR > * > &	get_DMR_vector () const
	get pointer vector of DMR

std::vector< hamilt::HContainer< TR > * > &	get_DMR_vector ()

const std::vector< std::vector< TR > > &	get_DMR_save () const

std::vector< std::vector< TR > > &	get_DMR_save ()

TK *	get_DMK_pointer (const int ik) const
	get pointer of DMK

const std::vector< std::vector< TK > > &	get_DMK_vector () const
	get pointer vector of DMK

std::vector< std::vector< TK > > &	get_DMK_vector ()

void	set_DMK_pointer (const int ik, TK *DMK_in)
	set _DMK using a input TK* pointer please make sure the size of TK* is correct

const Parallel_Orbitals *	get_paraV_pointer () const
	get pointer of paraV

const std::vector< ModuleBase::Vector3< double > > &	get_kvec_d () const

void	cal_DMR (const int ik_in=-1)
	calculate density matrix DMR from dm(k) using blas::axpy if ik_in < 0, calculate all k-points if ik_in >= 0, calculate only one k-point without summing over k-points

void	cal_DMR_td (const UnitCell &ucell, const ModuleBase::Vector3< double > At, const int ik_in=-1)
	calculate density matrix DMR with additional vector potential phase, used for hybrid gauge tddft if ik_in < 0, calculate all k-points if ik_in >= 0, calculate only one k-point without summing over k-points

void	cal_DMR_full (hamilt::HContainer< std::complex< double > > *dmR_out) const
	calculate complex density matrix DMR with both real and imaginary part for noncollinear-spin calculation the stored dm(k) has been used to calculate the passin DMR

void	switch_dmr (const int mode)
	(Only nspin=2) switch DMR to total density matrix or magnetization density matrix

void	write_DMK (const std::string directory, const int ispin, const int ik)
	write density matrix dm(ik) into *.dmk

void	read_DMK (const std::string directory, const int ispin, const int ik)
	read *.dmk into density matrix dm(ik)

void	save_DMR ()
	save _DMR into _DMR_save

void	cal_DMR (const int ik_in)

void	cal_DMR_td (const UnitCell &ucell, const ModuleBase::Vector3< double > At, const int ik_in)

void	cal_DMR_full (hamilt::HContainer< std::complex< double > > *dmR_out) const

void	cal_DMR_full (hamilt::HContainer< std::complex< double > > *dmR_out) const

void	cal_DMR (const int ik_in)

void	write_DMK (const std::string directory, const int ispin, const int ik)

void	write_DMK (const std::string directory, const int ispin, const int ik)

void	cal_DMR (int ik_in)

Public Attributes
std::vector< ModuleBase::ComplexMatrix >	EDMK

Private Types
using	TRShift = typename ShiftRealComplex< TR >::type

Private Attributes
std::vector< hamilt::HContainer< TR > * >	_DMR
	HContainer for density matrix in real space for 2D parallelization vector.size() = 1 for non-polarization and SOC vector.size() = 2 for spin-polarization.

std::vector< std::vector< TR > >	_DMR_save

std::vector< hamilt::HContainer< TR > * >	_DMR_grid
	HContainer for density matrix in real space for gird parallelization vector.size() = 1 for non-polarization and SOC vector.size() = 2 for spin-polarization.

std::vector< std::vector< TK > >	_DMK
	density matrix in k space, which is a vector[ik] DMK should be a [_nspin][_nk][i][j] matrix, whose size is _nspin * _nk * _paraV->get_nrow() * _paraV->get_ncol()

const std::vector< ModuleBase::Vector3< double > >	_kvec_d
	K_Vectors object, which is used to get k-point information.

const Parallel_Orbitals *	_paraV = nullptr
	Parallel_Orbitals object, which contain all information of 2D block cyclic distribution.

int	_nspin = 1
	spin-polarization index (1 - none spin and SOC ; 2 - spin polarization) Attention: this is not as same as GlovalV::NSPIN _nspin means the number of isolated spin-polarization states

int	_nk = 0
	real number of k-points _nk is not equal to _kv->get_nks() when spin-polarization is considered _nk = kv->get_nks() / nspin when nspin=2

std::vector< TR >	dmr_origin_
	temporary pointers for switch DMR, only used with nspin=2

TR *	dmr_tmp_ = nullptr

Member Typedef Documentation

◆ TRShift

template<typename TK , typename TR >

using elecstate::DensityMatrix< TK, TR >::TRShift = typename ShiftRealComplex<TR>::type

private

Constructor & Destructor Documentation

◆ ~DensityMatrix()

template<typename TK , typename TR >

elecstate::DensityMatrix< TK, TR >::~DensityMatrix ( )

Destructor of class DensityMatrix.

◆ DensityMatrix() [1/2]

template<typename TK , typename TR >

elecstate::DensityMatrix< TK, TR >::DensityMatrix	(	const Parallel_Orbitals *	_paraV,
		const int	nspin,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d,
		const int	nk
	)

Constructor of class DensityMatrix for multi-k calculation.

Parameters

_paraV	pointer of Parallel_Orbitals object
nspin	number of spin of the density matrix, set by user according to global nspin (usually {nspin_global -> nspin_dm} = {1->1, 2->2, 4->1}, but sometimes 2->1 like in LR-TDDFT)
kvec_d	direct coordinates of kpoints
nk	number of k-points, not always equal to K_Vectors::get_nks()/nspin_dm. it will be set to kvec_d.size() if the value is invalid

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◆ DensityMatrix() [2/2]

template<typename TK , typename TR >

elecstate::DensityMatrix< TK, TR >::DensityMatrix	(	const Parallel_Orbitals *	_paraV,
		const int	nspin
	)

Constructor of class DensityMatrix for gamma-only calculation, where kvector is not required.

Parameters

_paraV	pointer of Parallel_Orbitals object
nspin	number of spin of the density matrix, set by user according to global nspin (usually {nspin_global -> nspin_dm} = {1->1, 2->2, 4->1}, but sometimes 2->1 like in LR-TDDFT)

Member Function Documentation

◆ cal_DMR() [1/4]

void elecstate::DensityMatrix< std::complex< double >, double >::cal_DMR ( const int ik_in )

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◆ cal_DMR() [2/4]

void elecstate::DensityMatrix< double, double >::cal_DMR ( const int ik_in )

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◆ cal_DMR() [3/4]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::cal_DMR ( const int ik_in = -1 )

calculate density matrix DMR from dm(k) using blas::axpy if ik_in < 0, calculate all k-points if ik_in >= 0, calculate only one k-point without summing over k-points

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◆ cal_DMR() [4/4]

void elecstate::DensityMatrix< std::complex< double >, std::complex< double > >::cal_DMR ( int ik_in )

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◆ cal_DMR_full() [1/3]

void elecstate::DensityMatrix< double, double >::cal_DMR_full ( hamilt::HContainer< std::complex< double > > * dmR_out ) const

◆ cal_DMR_full() [2/3]

void elecstate::DensityMatrix< std::complex< double >, double >::cal_DMR_full ( hamilt::HContainer< std::complex< double > > * dmR_out ) const

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◆ cal_DMR_full() [3/3]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::cal_DMR_full ( hamilt::HContainer< std::complex< double > > * dmR_out ) const

calculate complex density matrix DMR with both real and imaginary part for noncollinear-spin calculation the stored dm(k) has been used to calculate the passin DMR

Parameters

dmR_out pointer of HContainer object to store the calculated complex DMR

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◆ cal_DMR_td() [1/2]

void elecstate::DensityMatrix< std::complex< double >, double >::cal_DMR_td	(	const UnitCell &	ucell,
		const ModuleBase::Vector3< double >	At,
		const int	ik_in
	)

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◆ cal_DMR_td() [2/2]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::cal_DMR_td	(	const UnitCell &	ucell,
		const ModuleBase::Vector3< double >	At,
		const int	ik_in = `-1`
	)

calculate density matrix DMR with additional vector potential phase, used for hybrid gauge tddft if ik_in < 0, calculate all k-points if ik_in >= 0, calculate only one k-point without summing over k-points

◆ get_DMK()

template<typename TK , typename TR >

TK elecstate::DensityMatrix< TK, TR >::get_DMK	(	const int	ispin,
		const int	ik,
		const int	i,
		const int	j
	)		const

get a matrix element of density matrix dm(k)

Parameters

ispin	spin index (1 - spin up (support SOC) or 2 - spin down)
ik	k-point index
i	row index
j	column index

Returns: T a matrix element of density matrix dm(k)

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◆ get_DMK_ncol()

template<typename TK , typename TR >

int elecstate::DensityMatrix< TK, TR >::get_DMK_ncol ( ) const

get number of columns of density matrix dm(k)

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◆ get_DMK_nks()

template<typename TK , typename TR >

int elecstate::DensityMatrix< TK, TR >::get_DMK_nks ( ) const

get total number of k-points of density matrix dm(k)

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◆ get_DMK_nrow()

template<typename TK , typename TR >

int elecstate::DensityMatrix< TK, TR >::get_DMK_nrow ( ) const

get number of rows of density matrix dm(k)

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◆ get_DMK_pointer()

template<typename TK , typename TR >

TK * elecstate::DensityMatrix< TK, TR >::get_DMK_pointer ( const int ik ) const

get pointer of DMK

Parameters

ik	k-point index, which is the index of _DMK

Returns: TK* pointer of DMK

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◆ get_DMK_size()

template<typename TK , typename TR >

int elecstate::DensityMatrix< TK, TR >::get_DMK_size ( ) const

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◆ get_DMK_vector() [1/2]

template<typename TK , typename TR >

std::vector< std::vector< TK > > & elecstate::DensityMatrix< TK, TR >::get_DMK_vector ( )

inline

◆ get_DMK_vector() [2/2]

template<typename TK , typename TR >

const std::vector< std::vector< TK > > & elecstate::DensityMatrix< TK, TR >::get_DMK_vector ( ) const

inline

get pointer vector of DMK

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◆ get_DMR_pointer()

template<typename TK , typename TR >

hamilt::HContainer< TR > * elecstate::DensityMatrix< TK, TR >::get_DMR_pointer ( const int ispin ) const

get pointer of DMR

Parameters

ispin spin index (1 - spin up (support SOC) or 2 - spin down)

Returns: HContainer

* pointer of DMR

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◆ get_DMR_save() [1/2]

template<typename TK , typename TR >

std::vector< std::vector< TR > > & elecstate::DensityMatrix< TK, TR >::get_DMR_save ( )

inline

◆ get_DMR_save() [2/2]

template<typename TK , typename TR >

const std::vector< std::vector< TR > > & elecstate::DensityMatrix< TK, TR >::get_DMR_save ( ) const

inline

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◆ get_DMR_vector() [1/2]

template<typename TK , typename TR >

std::vector< hamilt::HContainer< TR > * > & elecstate::DensityMatrix< TK, TR >::get_DMR_vector ( )

inline

◆ get_DMR_vector() [2/2]

template<typename TK , typename TR >

const std::vector< hamilt::HContainer< TR > * > & elecstate::DensityMatrix< TK, TR >::get_DMR_vector ( ) const

inline

get pointer vector of DMR

Returns: HContainer

* vector of DMR

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◆ get_kvec_d()

template<typename TK , typename TR >

const std::vector< ModuleBase::Vector3< double > > & elecstate::DensityMatrix< TK, TR >::get_kvec_d ( ) const

inline

◆ get_paraV_pointer()

template<typename TK , typename TR >

const Parallel_Orbitals * elecstate::DensityMatrix< TK, TR >::get_paraV_pointer ( ) const

inline

get pointer of paraV

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◆ init_DMR() [1/4]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::init_DMR	(	const Grid_Driver *	GridD_in,
		const UnitCell *	ucell
	)

initialize density matrix DMR from UnitCell

Parameters

GridD_in	pointer of Grid_Driver object (used to find ajacent atoms)
ucell	pointer of UnitCell object

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◆ init_DMR() [2/4]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::init_DMR ( const hamilt::HContainer< TR > & _DMR_in )

initialize density matrix DMR from another HContainer now only support HContainer<double>

Parameters

_DMR_in pointer of another HContainer object

◆ init_DMR() [3/4]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::init_DMR ( const hamilt::HContainer< TRShift > & _DMR_in )

initialize density matrix DMR from another HContainer this is a temprory function for NSPIN=4 case since copy HContainer from another HContainer with different TR is not supported yet would be refactor in the future

Parameters

_DMR_in

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◆ init_DMR() [4/4]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::init_DMR	(	Record_adj &	ra,
		const UnitCell *	ucell
	)

initialize density matrix DMR from UnitCell and RA

initialize density matrix DMR from UnitCell and RA (mainly used in UnitTest)

Parameters

ra	pointer of Record_adj object (used to find ajacent atoms)
ucell	pointer of UnitCell object

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◆ read_DMK()

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::read_DMK	(	const std::string	directory,
		const int	ispin,
		const int	ik
	)

read *.dmk into density matrix dm(ik)

Parameters

directory	directory of *.dmk files
ispin	spin index (1 - spin up (support SOC) or 2 - spin down)
ik	k-point index

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◆ save_DMR()

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::save_DMR ( )

save _DMR into _DMR_save

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◆ set_DMK()

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::set_DMK	(	const int	ispin,
		const int	ik,
		const int	i,
		const int	j,
		const TK	value
	)

set _DMK element directly

Parameters

ispin	spin index (1 - spin up (support SOC) or 2 - spin down)
ik	k-point index
i	row index
j	column index
value	value to be set

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◆ set_DMK_pointer()

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::set_DMK_pointer	(	const int	ik,
		TK *	DMK_in
	)

set _DMK using a input TK* pointer please make sure the size of TK* is correct

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◆ set_DMK_zero()

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::set_DMK_zero ( )

set _DMK element to zero

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◆ switch_dmr()

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::switch_dmr ( const int mode )

(Only nspin=2) switch DMR to total density matrix or magnetization density matrix

Parameters

mode	0 - original density matrix; 1 - total density matrix; 2 - magnetization density matrix

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◆ write_DMK() [1/3]

template<typename TK , typename TR >

void elecstate::DensityMatrix< TK, TR >::write_DMK	(	const std::string	directory,
		const int	ispin,
		const int	ik
	)

write density matrix dm(ik) into *.dmk

Parameters

directory	directory of *.dmk files
ispin	spin index (1 - spin up (support SOC) or 2 - spin down)
ik	k-point index

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◆ write_DMK() [2/3]

void elecstate::DensityMatrix< double, double >::write_DMK	(	const std::string	directory,
		const int	ispin,
		const int	ik
	)

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◆ write_DMK() [3/3]

void elecstate::DensityMatrix< std::complex< double >, double >::write_DMK	(	const std::string	directory,
		const int	ispin,
		const int	ik
	)

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Member Data Documentation

◆ _DMK

template<typename TK , typename TR >

std::vector<std::vector<TK> > elecstate::DensityMatrix< TK, TR >::_DMK

private

density matrix in k space, which is a vector[ik] DMK should be a [_nspin][_nk][i][j] matrix, whose size is _nspin * _nk * _paraV->get_nrow() * _paraV->get_ncol()

◆ _DMR

template<typename TK , typename TR >

std::vector<hamilt::HContainer<TR>*> elecstate::DensityMatrix< TK, TR >::_DMR

private

HContainer for density matrix in real space for 2D parallelization vector.size() = 1 for non-polarization and SOC vector.size() = 2 for spin-polarization.

◆ _DMR_grid

template<typename TK , typename TR >

std::vector<hamilt::HContainer<TR>*> elecstate::DensityMatrix< TK, TR >::_DMR_grid

private

HContainer for density matrix in real space for gird parallelization vector.size() = 1 for non-polarization and SOC vector.size() = 2 for spin-polarization.

◆ _DMR_save

template<typename TK , typename TR >

std::vector<std::vector<TR> > elecstate::DensityMatrix< TK, TR >::_DMR_save

private

◆ _kvec_d

template<typename TK , typename TR >

const std::vector<ModuleBase::Vector3<double> > elecstate::DensityMatrix< TK, TR >::_kvec_d

private

K_Vectors object, which is used to get k-point information.

◆ _nk

template<typename TK , typename TR >

int elecstate::DensityMatrix< TK, TR >::_nk = 0

private

real number of k-points _nk is not equal to _kv->get_nks() when spin-polarization is considered _nk = kv->get_nks() / nspin when nspin=2

◆ _nspin

template<typename TK , typename TR >

int elecstate::DensityMatrix< TK, TR >::_nspin = 1

private

spin-polarization index (1 - none spin and SOC ; 2 - spin polarization) Attention: this is not as same as GlovalV::NSPIN _nspin means the number of isolated spin-polarization states

◆ _paraV

template<typename TK , typename TR >

const Parallel_Orbitals* elecstate::DensityMatrix< TK, TR >::_paraV = nullptr

private

Parallel_Orbitals object, which contain all information of 2D block cyclic distribution.

◆ dmr_origin_

template<typename TK , typename TR >

std::vector<TR> elecstate::DensityMatrix< TK, TR >::dmr_origin_

private

temporary pointers for switch DMR, only used with nspin=2

◆ dmr_tmp_

template<typename TK , typename TR >

TR* elecstate::DensityMatrix< TK, TR >::dmr_tmp_ = nullptr

private

◆ EDMK

template<typename TK , typename TR >

std::vector<ModuleBase::ComplexMatrix> elecstate::DensityMatrix< TK, TR >::EDMK

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

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/density_matrix.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/density_matrix.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/density_matrix_io.cpp

Public Member Functions

Public Attributes

Private Types

Private Attributes

Member Typedef Documentation

◆ TRShift

Constructor & Destructor Documentation

◆ ~DensityMatrix()

◆ DensityMatrix() [1/2]

◆ DensityMatrix() [2/2]

Member Function Documentation

◆ cal_DMR() [1/4]

◆ cal_DMR() [2/4]

◆ cal_DMR() [3/4]

◆ cal_DMR() [4/4]

◆ cal_DMR_full() [1/3]

◆ cal_DMR_full() [2/3]

◆ cal_DMR_full() [3/3]

◆ cal_DMR_td() [1/2]

◆ cal_DMR_td() [2/2]

◆ get_DMK()

◆ get_DMK_ncol()

◆ get_DMK_nks()

◆ get_DMK_nrow()

◆ get_DMK_pointer()

◆ get_DMK_size()

◆ get_DMK_vector() [1/2]

◆ get_DMK_vector() [2/2]

◆ get_DMR_pointer()

◆ get_DMR_save() [1/2]

◆ get_DMR_save() [2/2]

◆ get_DMR_vector() [1/2]

◆ get_DMR_vector() [2/2]

◆ get_kvec_d()

◆ get_paraV_pointer()

◆ init_DMR() [1/4]

◆ init_DMR() [2/4]

◆ init_DMR() [3/4]

◆ init_DMR() [4/4]

◆ read_DMK()

◆ save_DMR()

◆ set_DMK()

◆ set_DMK_pointer()

◆ set_DMK_zero()

◆ switch_dmr()

◆ write_DMK() [1/3]

◆ write_DMK() [2/3]

◆ write_DMK() [3/3]

Member Data Documentation

◆ _DMK

◆ _DMR

◆ _DMR_grid

◆ _DMR_save

◆ _kvec_d

◆ _nk

◆ _nspin

◆ _paraV

◆ dmr_origin_

◆ dmr_tmp_

◆ EDMK