#include <hamilt_lcao.h>

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

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

Public Types
using	TAC = std::pair< int, std::array< int, 3 > >

Public Member Functions
	HamiltLCAO (const UnitCell &ucell, const Grid_Driver &grid_d, const Parallel_Orbitals paraV, elecstate::Potential pot_in, const K_Vectors &kv_in, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, elecstate::DensityMatrix< TK, double > *DM_in, Setup_DeePKS< TK > &deepks, const int istep, Exx_NAO< TK > &exx_nao)
	Constructor of Hamiltonian for LCAO base HR and SR will be allocated with Operators.

	HamiltLCAO (const UnitCell &ucell, const Grid_Driver &grid_d, const Parallel_Orbitals *paraV, const K_Vectors &kv_in, const TwoCenterIntegrator &intor_overlap_orb, const std::vector< double > &orb_cutoff)
	Constructor of vacuum Operators, only HR and SR will be initialed as empty HContainer.

	~HamiltLCAO ()

Operator< TK > *&	getOperator ()
	get pointer of Operator<TK> ops

TK *	getHk () const
	get H(k) pointer

TK *	getSk () const
	get S(k) pointer

int	get_size_hsk () const

HContainer< TR > *&	getHR ()
	get HR pointer of *this->hR, which is a HContainerand contains H(R)

const HContainer< TR > *	getHR () const

HContainer< TR > *&	getSR ()
	get SR pointer of *this->sR, which is a HContainerand contains S(R)

const HContainer< TR > *	getSR () const

HContainer< TR > *&	get_V_delta_R ()
	get V_delta_R pointer of *this->V_delta_R, which is a HContainerand contains V_delta(R)

void	refresh () override
	refresh the status of HR

virtual void	updateHk (const int ik) override
	for target K point, update consequence of hPsi() and matrix()

void	updateSk (const int ik, const int hk_type=0)
	special for LCAO, update SK only

void	matrix (MatrixBlock< TK > &hk_in, MatrixBlock< TK > &sk_in) override

Public Member Functions inherited from hamilt::Hamilt< TK >
virtual	~Hamilt ()

virtual void	hPsi (const TK psi_in, TK hpsi, const size_t size) const
	core function: for solving eigenvalues of Hamiltonian with iterative method

virtual void	sPsi (const TK psi_in, TK spsi, const int nrow, const int npw, const int nbands) const

virtual void	matrix (MatrixBlock< std::complex< double > > &hk_in, MatrixBlock< std::complex< double > > &sk_in)
	core function: return H(k) and S(k) matrixs for direct solving eigenvalues.

virtual void	matrix (MatrixBlock< double > &hk_in, MatrixBlock< double > &sk_in)

virtual std::vector< TK >	matrix ()

Private Attributes
const K_Vectors *	kv = nullptr

HContainer< TR > *	hR = nullptr
	Real space Hamiltonian H(R), where R is the Bravis lattice vector.

HContainer< TR > *	sR = nullptr
	Real space overlap matrix S(R), where R is the Bravis lattice vector.

HContainer< TR > *	V_delta_R = nullptr

HS_Matrix_K< TK > *	hsk = nullptr
	Hamiltonian and overlap matrices for a specific k point.

std::vector< TR >	hRS2

int	refresh_times = 1

int	current_spin = 0

const int	istep = 0

Additional Inherited Members
Public Attributes inherited from hamilt::Hamilt< TK >
std::string	classname

int	non_first_scf

Operator< TK, base_device::DEVICE_CPU > *	ops
	first node operator, add operations from each operators

Protected Types inherited from hamilt::Hamilt< TK >
using	syncmem_op = base_device::memory::synchronize_memory_op< TK, base_device::DEVICE_CPU, base_device::DEVICE_CPU >

Protected Attributes inherited from hamilt::Hamilt< TK >
base_device::DEVICE_CPU *	ctx

Member Typedef Documentation

◆ TAC

template<typename TK , typename TR >

using hamilt::HamiltLCAO< TK, TR >::TAC = std::pair<int, std::array<int, 3> >

Constructor & Destructor Documentation

◆ HamiltLCAO() [1/2]

template<typename TK , typename TR >

hamilt::HamiltLCAO< TK, TR >::HamiltLCAO	(	const UnitCell &	ucell,
		const Grid_Driver &	grid_d,
		const Parallel_Orbitals *	paraV,
		elecstate::Potential *	pot_in,
		const K_Vectors &	kv_in,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		elecstate::DensityMatrix< TK, double > *	DM_in,
		Setup_DeePKS< TK > &	deepks,
		const int	istep,
		Exx_NAO< TK > &	exx_nao
	)

Constructor of Hamiltonian for LCAO base HR and SR will be allocated with Operators.

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◆ HamiltLCAO() [2/2]

template<typename TK , typename TR >

hamilt::HamiltLCAO< TK, TR >::HamiltLCAO	(	const UnitCell &	ucell,
		const Grid_Driver &	grid_d,
		const Parallel_Orbitals *	paraV,
		const K_Vectors &	kv_in,
		const TwoCenterIntegrator &	intor_overlap_orb,
		const std::vector< double > &	orb_cutoff
	)

Constructor of vacuum Operators, only HR and SR will be initialed as empty HContainer.

◆ ~HamiltLCAO()

template<typename TK , typename TR >

hamilt::HamiltLCAO< TK, TR >::~HamiltLCAO ( )

inline

Member Function Documentation

◆ get_size_hsk()

template<typename TK , typename TR >

int hamilt::HamiltLCAO< TK, TR >::get_size_hsk ( ) const

inline

◆ get_V_delta_R()

template<typename TK , typename TR >

HContainer< TR > *& hamilt::HamiltLCAO< TK, TR >::get_V_delta_R ( )

inline

get V_delta_R pointer of *this->V_delta_R, which is a HContainerand contains V_delta(R)

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◆ getHk()

template<typename TK , typename TR >

TK * hamilt::HamiltLCAO< TK, TR >::getHk ( ) const

inline

get H(k) pointer

◆ getHR() [1/2]

template<typename TK , typename TR >

HContainer< TR > *& hamilt::HamiltLCAO< TK, TR >::getHR ( )

inline

get HR pointer of *this->hR, which is a HContainerand contains H(R)

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◆ getHR() [2/2]

template<typename TK , typename TR >

const HContainer< TR > * hamilt::HamiltLCAO< TK, TR >::getHR ( ) const

inline

◆ getOperator()

template<typename TK , typename TR >

Operator< TK > *& hamilt::HamiltLCAO< TK, TR >::getOperator ( )

get pointer of Operator<TK> ops

◆ getSk()

template<typename TK , typename TR >

TK * hamilt::HamiltLCAO< TK, TR >::getSk ( ) const

inline

get S(k) pointer

◆ getSR() [1/2]

template<typename TK , typename TR >

HContainer< TR > *& hamilt::HamiltLCAO< TK, TR >::getSR ( )

inline

get SR pointer of *this->sR, which is a HContainerand contains S(R)

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◆ getSR() [2/2]

template<typename TK , typename TR >

const HContainer< TR > * hamilt::HamiltLCAO< TK, TR >::getSR ( ) const

inline

◆ matrix()

template<typename TK , typename TR >

void hamilt::HamiltLCAO< TK, TR >::matrix	(	MatrixBlock< TK > &	hk_in,
		MatrixBlock< TK > &	sk_in
	)

override

◆ refresh()

template<typename TK , typename TR >

void hamilt::HamiltLCAO< TK, TR >::refresh ( void )

overridevirtual

refresh the status of HR

Reimplemented from hamilt::Hamilt< TK >.

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◆ updateHk()

template<typename TK , typename TR >

void hamilt::HamiltLCAO< TK, TR >::updateHk ( const int ik )

overridevirtual

for target K point, update consequence of hPsi() and matrix()

Reimplemented from hamilt::Hamilt< TK >.

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◆ updateSk()

template<typename TK , typename TR >

void hamilt::HamiltLCAO< TK, TR >::updateSk	(	const int	ik,
		const int	hk_type = `0`
	)

special for LCAO, update SK only

Parameters

ik	target K point
kvec_d	direct coordinates of k-points
hk_type	0: SK is row-major, 1: SK is collumn-major

Returns: void

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Member Data Documentation

◆ current_spin

template<typename TK , typename TR >

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

private

current_spin for NSPIN=2 case 0: Hamiltonian for spin up, 1: Hamiltonian for spin down

◆ hR

template<typename TK , typename TR >

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

private

Real space Hamiltonian H(R), where R is the Bravis lattice vector.

◆ hRS2

template<typename TK , typename TR >

std::vector<TR> hamilt::HamiltLCAO< TK, TR >::hRS2

private

◆ hsk

template<typename TK , typename TR >

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

private

Hamiltonian and overlap matrices for a specific k point.

◆ istep

template<typename TK , typename TR >

const int hamilt::HamiltLCAO< TK, TR >::istep = 0

private

◆ kv

template<typename TK , typename TR >

const K_Vectors* hamilt::HamiltLCAO< TK, TR >::kv = nullptr

private

◆ refresh_times

template<typename TK , typename TR >

int hamilt::HamiltLCAO< TK, TR >::refresh_times = 1

private

◆ sR

template<typename TK , typename TR >

HContainer<TR>* hamilt::HamiltLCAO< TK, TR >::sR = nullptr

private

Real space overlap matrix S(R), where R is the Bravis lattice vector.

◆ V_delta_R

template<typename TK , typename TR >

HContainer<TR>* hamilt::HamiltLCAO< TK, TR >::V_delta_R = nullptr

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/hamilt_lcao.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/hamilt_lcao.cpp

Public Types

Public Member Functions

Private Attributes

Additional Inherited Members

Member Typedef Documentation

◆ TAC

Constructor & Destructor Documentation

◆ HamiltLCAO() [1/2]

◆ HamiltLCAO() [2/2]

◆ ~HamiltLCAO()

Member Function Documentation

◆ get_size_hsk()

◆ get_V_delta_R()

◆ getHk()

◆ getHR() [1/2]

◆ getHR() [2/2]

◆ getOperator()

◆ getSk()

◆ getSR() [1/2]

◆ getSR() [2/2]

◆ matrix()

◆ refresh()

◆ updateHk()

◆ updateSk()

Member Data Documentation

◆ current_spin

◆ hR

◆ hRS2

◆ hsk

◆ istep

◆ kv

◆ refresh_times

◆ sR

◆ V_delta_R