Hxc part of A operator for LR-TDDFT. More...

#include <operator_lr_hxc.h>

Inheritance diagram for LR::OperatorLRHxc< T, Device >:

Collaboration diagram for LR::OperatorLRHxc< T, Device >:

Public Member Functions
	OperatorLRHxc (const int &nspin, const int &naos, const std::vector< int > &nocc, const std::vector< int > &nvirt, const psi::Psi< T, Device > &psi_ks_in, std::unique_ptr< elecstate::DensityMatrix< T, T > > &DM_trans_in, std::weak_ptr< PotHxcLR > pot_in, const UnitCell &ucell_in, const std::vector< double > &orb_cutoff, const Grid_Driver &gd_in, const K_Vectors &kv_in, const std::vector< Parallel_2D > &pX_in, const Parallel_2D &pc_in, const Parallel_Orbitals &pmat_in, const std::vector< int > &ispin_ks={0})

	~OperatorLRHxc ()

void	init (const int ik_in) override

virtual void	act (const int nbands, const int nbasis, const int npol, const T psi_in, T hpsi, const int ngk_ik=0, const bool is_first_node=false) const override

Public Member Functions inherited from hamilt::Operator< T, Device >
	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 psi::Psi< T, Device > &psi_in, psi::Psi< T, Device > &psi_out, const int nbands) const

int	get_act_type () const

calculation_type	get_cal_type () const

Private Member Functions
void	grid_calculation (const int &nbands) const

void	grid_calculation (const int &nbands) const

void	grid_calculation (const int &nbands) const

Private Attributes
const int &	nspin

const int &	naos

const int	nk = 1

const std::vector< int > &	nocc

const std::vector< int > &	nvirt

const std::vector< int >	ispin_ks = { 0 }
	the index of spin of psi_ks used in {AX, DM_trans}

const K_Vectors &	kv

const psi::Psi< T, Device > &	psi_ks = nullptr
	ground state wavefunction

std::unique_ptr< elecstate::DensityMatrix< T, T > > &	DM_trans
	transition density matrix

std::unique_ptr< hamilt::HContainer< T > >	hR = nullptr
	transition hamiltonian in AO representation

const Parallel_2D &	pc
	parallel info

const std::vector< Parallel_2D > &	pX

const Parallel_Orbitals &	pmat

std::weak_ptr< PotHxcLR >	pot

const UnitCell &	ucell

std::vector< double >	orb_cutoff_

const Grid_Driver &	gd

bool	first_print = true
	test

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

Public Attributes inherited from hamilt::Operator< T, Device >
Operator *	next_op = nullptr
	interface type 3: return a Psi-type HPsi

Protected Types inherited from hamilt::Operator< T, Device >
using	set_memory_op = base_device::memory::set_memory_op< T, Device >

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

Protected Attributes inherited from hamilt::Operator< T, Device >
int	ik = 0

int	act_type = 1
	determine which act() interface would be called in hPsi()

bool	in_place = false

enum calculation_type	cal_type

Operator *	next_sub_op = nullptr

bool	is_first_node = true

psi::Psi< T, Device > *	hpsi = nullptr

Device *	ctx = {}

Detailed Description

template<typename T = double, typename Device = base_device::DEVICE_CPU>
class LR::OperatorLRHxc< T, Device >

Hxc part of A operator for LR-TDDFT.

Constructor & Destructor Documentation

◆ OperatorLRHxc()

template<typename T = double, typename Device = base_device::DEVICE_CPU>

LR::OperatorLRHxc< T, Device >::OperatorLRHxc	(	const int &	nspin,
		const int &	naos,
		const std::vector< int > &	nocc,
		const std::vector< int > &	nvirt,
		const psi::Psi< T, Device > &	psi_ks_in,
		std::unique_ptr< elecstate::DensityMatrix< T, T > > &	DM_trans_in,
		std::weak_ptr< PotHxcLR >	pot_in,
		const UnitCell &	ucell_in,
		const std::vector< double > &	orb_cutoff,
		const Grid_Driver &	gd_in,
		const K_Vectors &	kv_in,
		const std::vector< Parallel_2D > &	pX_in,
		const Parallel_2D &	pc_in,
		const Parallel_Orbitals &	pmat_in,
		const std::vector< int > &	ispin_ks = `{0}`
	)

inline

◆ ~OperatorLRHxc()

template<typename T = double, typename Device = base_device::DEVICE_CPU>

LR::OperatorLRHxc< T, Device >::~OperatorLRHxc ( )

inline

Member Function Documentation

◆ act()

template<typename T , typename Device >

void LR::OperatorLRHxc< T, Device >::act	(	const int	nbands,
		const int	nbasis,
		const int	npol,
		const T *	tmpsi_in,
		T *	tmhpsi,
		const int	ngk_ik = `0`,
		const bool	is_first_node = `false`
	)		const

overridevirtual

do operation : |hpsi_choosed> = V|psi_choosed> V is the target operator act on choosed psi, the consequence should be added to choosed hpsi interface type 1: pointer-only (default)

Note: PW: nbasis = max_npw * npol, nbands = nband * npol, npol = npol. Strange but PAY ATTENTION!!!

Reimplemented from hamilt::Operator< T, Device >.

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◆ grid_calculation() [1/3]

void LR::OperatorLRHxc< double, base_device::DEVICE_CPU >::grid_calculation ( const int & nbands ) const

private

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◆ grid_calculation() [2/3]

void LR::OperatorLRHxc< std::complex< double >, base_device::DEVICE_CPU >::grid_calculation ( const int & nbands ) const

private

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◆ grid_calculation() [3/3]

template<typename T = double, typename Device = base_device::DEVICE_CPU>

void LR::OperatorLRHxc< T, Device >::grid_calculation ( const int & nbands ) const

private

◆ init()

template<typename T = double, typename Device = base_device::DEVICE_CPU>

void LR::OperatorLRHxc< T, Device >::init ( const int ik_in )

inlineoverridevirtual

Reimplemented from hamilt::Operator< T, Device >.

Member Data Documentation

◆ DM_trans

template<typename T = double, typename Device = base_device::DEVICE_CPU>

std::unique_ptr<elecstate::DensityMatrix<T, T> >& LR::OperatorLRHxc< T, Device >::DM_trans

private

transition density matrix

◆ first_print

template<typename T = double, typename Device = base_device::DEVICE_CPU>

bool LR::OperatorLRHxc< T, Device >::first_print = true

mutableprivate

test

◆ gd

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const Grid_Driver& LR::OperatorLRHxc< T, Device >::gd

private

◆ hR

template<typename T = double, typename Device = base_device::DEVICE_CPU>

std::unique_ptr<hamilt::HContainer<T> > LR::OperatorLRHxc< T, Device >::hR = nullptr

private

transition hamiltonian in AO representation

◆ ispin_ks

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const std::vector<int> LR::OperatorLRHxc< T, Device >::ispin_ks = { 0 }

private

the index of spin of psi_ks used in {AX, DM_trans}

◆ kv

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const K_Vectors& LR::OperatorLRHxc< T, Device >::kv

private

◆ naos

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const int& LR::OperatorLRHxc< T, Device >::naos

private

◆ nk

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const int LR::OperatorLRHxc< T, Device >::nk = 1

private

◆ nocc

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const std::vector<int>& LR::OperatorLRHxc< T, Device >::nocc

private

◆ nspin

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const int& LR::OperatorLRHxc< T, Device >::nspin

private

◆ nvirt

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const std::vector<int>& LR::OperatorLRHxc< T, Device >::nvirt

private

◆ orb_cutoff_

template<typename T = double, typename Device = base_device::DEVICE_CPU>

std::vector<double> LR::OperatorLRHxc< T, Device >::orb_cutoff_

private

◆ pc

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const Parallel_2D& LR::OperatorLRHxc< T, Device >::pc

private

parallel info

◆ pmat

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const Parallel_Orbitals& LR::OperatorLRHxc< T, Device >::pmat

private

◆ pot

template<typename T = double, typename Device = base_device::DEVICE_CPU>

std::weak_ptr<PotHxcLR> LR::OperatorLRHxc< T, Device >::pot

private

◆ psi_ks

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const psi::Psi<T, Device>& LR::OperatorLRHxc< T, Device >::psi_ks = nullptr

private

ground state wavefunction

◆ pX

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const std::vector<Parallel_2D>& LR::OperatorLRHxc< T, Device >::pX

private

◆ ucell

template<typename T = double, typename Device = base_device::DEVICE_CPU>

const UnitCell& LR::OperatorLRHxc< T, Device >::ucell

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/operator_casida/operator_lr_hxc.cpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ OperatorLRHxc()

◆ ~OperatorLRHxc()

Member Function Documentation

◆ act()

◆ grid_calculation() [1/3]

◆ grid_calculation() [2/3]

◆ grid_calculation() [3/3]

◆ init()

Member Data Documentation

◆ DM_trans

◆ first_print

◆ gd

◆ hR

◆ ispin_ks

◆ kv

◆ naos

◆ nk

◆ nocc

◆ nspin

◆ nvirt

◆ orb_cutoff_

◆ pc

◆ pmat

◆ pot

◆ psi_ks

◆ pX

◆ ucell