#include <operator_lcao.h>

Inheritance diagram for hamilt::OperatorLCAO< TK, TR >:

Collaboration diagram for hamilt::OperatorLCAO< TK, TR >:

Public Member Functions
	OperatorLCAO (HS_Matrix_K< TK > hsk_in, const std::vector< ModuleBase::Vector3< double > > &kvec_d_in, HContainer< TR > hR_in)
	H(R) matrix, R is the Bravis lattice vector.

virtual	~OperatorLCAO ()

virtual void	init (const int ik_in) override

void	refresh_h ()

virtual void	contributeHR ()

void	matrixHk (MatrixBlock< TK > &hk_in, MatrixBlock< TK > &sk_in)

virtual void	contributeHk (int ik)

virtual void	set_HR_fixed (void *)
	set_HR_fixed() is used for pass HR_fixed matrix to the next node in sub-chain table not used in base class, only be override in fixed Hamiltonian Operators (e.g. Ekinetic and Nonlocal)

void	set_hr_done (bool hr_done_in)
	reset the status of 'hr_done' (if H(R) is calculated)

void	set_current_spin (const int current_spin_in)
	set current spin index

void	contributeHk (int ik)

Public Member Functions inherited from hamilt::Operator< TK >
	Operator ()

virtual	~Operator ()

virtual hpsi_info	hPsi (hpsi_info &input) const

virtual void	add (Operator *next)

virtual int	get_ik () const

virtual void	act (const int nbands, const int nbasis, const int npol, const TK tmpsi_in, TK tmhpsi, const int ngk_ik=0, const bool is_first_node=false) const

virtual void	act (const psi::Psi< TK, base_device::DEVICE_CPU > &psi_in, psi::Psi< TK, base_device::DEVICE_CPU > &psi_out, const int nbands) const

int	get_act_type () const

calculation_type	get_cal_type () const

Public Attributes
HS_Matrix_K< TK > *	hsk = nullptr

const std::vector< ModuleBase::Vector3< double > > &	kvec_d

Public Attributes inherited from hamilt::Operator< TK >
Operator *	next_op
	interface type 3: return a Psi-type HPsi

Protected Attributes
bool	new_e_iteration = true

hamilt::HContainer< TR > *	hR = nullptr
	Real-space Hamiltonian pointer.

int	current_spin = 0
	current spin index

bool	hr_done = false
	if H(R) is calculated

Protected Attributes inherited from hamilt::Operator< TK >
int	ik

int	act_type
	determine which act() interface would be called in hPsi()

bool	in_place

enum calculation_type	cal_type

Operator *	next_sub_op

bool	is_first_node

psi::Psi< TK, base_device::DEVICE_CPU > *	hpsi

base_device::DEVICE_CPU *	ctx

Private Member Functions
void	get_hs_pointers ()

void	get_hs_pointers ()

void	get_hs_pointers ()

void	get_hs_pointers ()

Private Attributes
TK *	hmatrix_k = nullptr

TK *	smatrix_k = nullptr

bool	allocated_smatrix = false
	only used for Gamma_only case

Additional Inherited Members
Public Types inherited from hamilt::Operator< TK >
typedef std::tuple< const psi::Psi< TK, base_device::DEVICE_CPU > , const psi::Range, TK >	hpsi_info

Protected Types inherited from hamilt::Operator< TK >
using	set_memory_op = base_device::memory::set_memory_op< TK, base_device::DEVICE_CPU >

Protected Member Functions inherited from hamilt::Operator< TK >
TK *	get_hpsi (const hpsi_info &info) const

Constructor & Destructor Documentation

◆ OperatorLCAO()

template<typename TK , typename TR >

hamilt::OperatorLCAO< TK, TR >::OperatorLCAO	(	HS_Matrix_K< TK > *	hsk_in,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d_in,
		HContainer< TR > *	hR_in
	)

inline

H(R) matrix, R is the Bravis lattice vector.

Parameters

hR_in k-point vectors

◆ ~OperatorLCAO()

template<typename TK , typename TR >

virtual hamilt::OperatorLCAO< TK, TR >::~OperatorLCAO ( )

inlinevirtual

Member Function Documentation

◆ contributeHk() [1/2]

void hamilt::OperatorLCAO< double, double >::contributeHk ( int ik )

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◆ contributeHk() [2/2]

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::contributeHk ( int ik )

virtual

Reimplemented in hamilt::DeePKS< OperatorLCAO< TK, TR > >, hamilt::Meta< OperatorLCAO< TK, TR > >, hamilt::OperatorDFTU< OperatorLCAO< TK, TR > >, hamilt::OverlapNew< OperatorLCAO< TK, TR > >, hamilt::TDEkinetic< OperatorLCAO< TK, TR > >, hamilt::TDNonlocal< OperatorLCAO< TK, TR > >, and hamilt::TD_pot_hybrid< OperatorLCAO< TK, TR > >.

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◆ contributeHR()

template<typename TK , typename TR >

virtual void hamilt::OperatorLCAO< TK, TR >::contributeHR ( )

inlinevirtual

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◆ get_hs_pointers() [1/4]

void hamilt::OperatorLCAO< double, double >::get_hs_pointers ( )

private

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◆ get_hs_pointers() [2/4]

void hamilt::OperatorLCAO< std::complex< double >, double >::get_hs_pointers ( )

private

◆ get_hs_pointers() [3/4]

void hamilt::OperatorLCAO< std::complex< double >, std::complex< double > >::get_hs_pointers ( )

private

◆ get_hs_pointers() [4/4]

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::get_hs_pointers ( )

private

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◆ init()

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::init ( const int ik_in )

overridevirtual

Reimplemented from hamilt::Operator< TK >.

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◆ matrixHk()

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::matrixHk	(	MatrixBlock< TK > &	hk_in,
		MatrixBlock< TK > &	sk_in
	)

inline

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◆ refresh_h()

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::refresh_h ( )

◆ set_current_spin()

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::set_current_spin ( const int current_spin_in )

set current spin index

◆ set_hr_done()

template<typename TK , typename TR >

void hamilt::OperatorLCAO< TK, TR >::set_hr_done ( bool hr_done_in )

reset the status of 'hr_done' (if H(R) is calculated)

◆ set_HR_fixed()

template<typename TK , typename TR >

virtual void hamilt::OperatorLCAO< TK, TR >::set_HR_fixed ( void * )

inlinevirtual

set_HR_fixed() is used for pass HR_fixed matrix to the next node in sub-chain table not used in base class, only be override in fixed Hamiltonian Operators (e.g. Ekinetic and Nonlocal)

Reimplemented in hamilt::EkineticNew< OperatorLCAO< TK, TR > >, hamilt::NonlocalNew< OperatorLCAO< TK, TR > >, hamilt::TDEkinetic< OperatorLCAO< TK, TR > >, hamilt::TDNonlocal< OperatorLCAO< TK, TR > >, and hamilt::TD_pot_hybrid< OperatorLCAO< TK, TR > >.

Member Data Documentation

◆ allocated_smatrix

template<typename TK , typename TR >

bool hamilt::OperatorLCAO< TK, TR >::allocated_smatrix = false

private

only used for Gamma_only case

◆ current_spin

template<typename TK , typename TR >

int hamilt::OperatorLCAO< TK, TR >::current_spin = 0

protected

current spin index

◆ hmatrix_k

template<typename TK , typename TR >

TK* hamilt::OperatorLCAO< TK, TR >::hmatrix_k = nullptr

private

there are H and S matrix for each k point in reciprocal space 'double' type for gamma_only case, 'complex<double>' type for multi k-points case

◆ hR

template<typename TK , typename TR >

hamilt::HContainer<TR>* hamilt::OperatorLCAO< TK, TR >::hR = nullptr

protected

Real-space Hamiltonian pointer.

◆ hr_done

template<typename TK , typename TR >

bool hamilt::OperatorLCAO< TK, TR >::hr_done = false

protected

if H(R) is calculated

◆ hsk

template<typename TK , typename TR >

HS_Matrix_K<TK>* hamilt::OperatorLCAO< TK, TR >::hsk = nullptr

◆ kvec_d

template<typename TK , typename TR >

const std::vector<ModuleBase::Vector3<double> >& hamilt::OperatorLCAO< TK, TR >::kvec_d

◆ new_e_iteration

template<typename TK , typename TR >

bool hamilt::OperatorLCAO< TK, TR >::new_e_iteration = true

protected

◆ smatrix_k

template<typename TK , typename TR >

TK* hamilt::OperatorLCAO< TK, TR >::smatrix_k = nullptr

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/operator_lcao.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/operator_lcao.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp

Public Member Functions

Public Attributes

Protected Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ OperatorLCAO()

◆ ~OperatorLCAO()

Member Function Documentation

◆ contributeHk() [1/2]

◆ contributeHk() [2/2]

◆ contributeHR()

◆ get_hs_pointers() [1/4]

◆ get_hs_pointers() [2/4]

◆ get_hs_pointers() [3/4]

◆ get_hs_pointers() [4/4]

◆ init()

◆ matrixHk()

◆ refresh_h()

◆ set_current_spin()

◆ set_hr_done()

◆ set_HR_fixed()

Member Data Documentation

◆ allocated_smatrix

◆ current_spin

◆ hmatrix_k

◆ hR

◆ hr_done

◆ hsk

◆ kvec_d

◆ new_e_iteration

◆ smatrix_k