Velocity_op< TR > Class Template Reference

#include <velocity_op.h>

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Public Member Functions
	Velocity_op (const UnitCell *ucell_in, const Grid_Driver *GridD_in, const Parallel_Orbitals *paraV, const LCAO_Orbitals &orb, const TwoCenterIntegrator *intor)
	~Velocity_op ()
hamilt::HContainer< std::complex< double > > *	get_current_term_pointer (const int &i) const
void	calculate_vcomm_r ()
void	calculate_grad_term ()

Private Member Functions
void	initialize_vcomm_r (const Grid_Driver *GridD_in, const Parallel_Orbitals *paraV)
	initialize HR, search the nearest neighbor atoms HContainer is used to store the non-local pseudopotential matrix with specific <I,J,R> atom-pairs the size of HR will be fixed after initialization
void	initialize_grad_term (const Grid_Driver *GridD_in, const Parallel_Orbitals *paraV)
void	cal_vcomm_r_IJR (const int &iat1, const int &iat2, const int &T0, const Parallel_Orbitals *paraV, const std::vector< std::unordered_map< int, std::vector< double > > > &nlm1_all, const std::vector< std::unordered_map< int, std::vector< double > > > &nlm2_all, std::complex< double > **current_mat_p)
	calculate the HR local matrix of <I,J,R> atom pair
void	cal_grad_IJR (const int &iat1, const int &iat2, const Parallel_Orbitals *paraV, const ModuleBase::Vector3< double > &dtau, std::complex< double > **current_mat_p)

Private Attributes
const UnitCell *	ucell = nullptr
const Parallel_Orbitals *	paraV = nullptr
const LCAO_Orbitals &	orb_
std::vector< hamilt::HContainer< std::complex< double > > * >	current_term = {nullptr, nullptr, nullptr}
	Store real space hamiltonian. TD term should include imaginary part, thus it has to be complex type. Only shared between TD operators.
const TwoCenterIntegrator *	intor_ = nullptr
const TwoCenterIntegrator *	intorbeta_ = nullptr
std::vector< AdjacentAtomInfo >	adjs_vcommr
	exact the nearest neighbor atoms from all adjacent atoms
std::vector< AdjacentAtomInfo >	adjs_grad
ModuleBase::Vector3< double >	cart_At
	Store the vector potential for td_ekinetic term.

Static Private Attributes
static cal_r_overlap_R	r_calculator
static bool	init_done = false

Constructor & Destructor Documentation

Velocity_op()

template<typename TR >

Velocity_op< TR >::Velocity_op	(	const UnitCell *	ucell_in,
		const Grid_Driver *	GridD_in,
		const Parallel_Orbitals *	paraV,
		const LCAO_Orbitals &	orb,
		const TwoCenterIntegrator *	intor
	)

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~Velocity_op()

template<typename TR >

Velocity_op< TR >::~Velocity_op

(

)

Member Function Documentation

cal_grad_IJR()

template<typename TR >

void Velocity_op< TR >::cal_grad_IJR ( const int &  iat1, const int &  iat2, const Parallel_Orbitals *  paraV, const ModuleBase::Vector3< double > &  dtau, std::complex< double > **  current_mat_p  )

private

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cal_vcomm_r_IJR()

template<typename TR >

void Velocity_op< TR >::cal_vcomm_r_IJR ( const int &  iat1, const int &  iat2, const int &  T0, const Parallel_Orbitals *  paraV, const std::vector< std::unordered_map< int, std::vector< double > > > &  nlm1_all, const std::vector< std::unordered_map< int, std::vector< double > > > &  nlm2_all, std::complex< double > **  current_mat_p  )

private

calculate the HR local matrix of <I,J,R> atom pair

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calculate_grad_term()

template<typename TR >

void Velocity_op< TR >::calculate_grad_term

(

)

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calculate_vcomm_r()

template<typename TR >

void Velocity_op< TR >::calculate_vcomm_r

(

)

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get_current_term_pointer()

template<typename TR >

hamilt::HContainer< std::complex< double > > * Velocity_op< TR >::get_current_term_pointer ( const int &  i ) const

inline

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initialize_grad_term()

template<typename TR >

void Velocity_op< TR >::initialize_grad_term ( const Grid_Driver *  GridD_in, const Parallel_Orbitals *  paraV  )

private

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initialize_vcomm_r()

template<typename TR >

void Velocity_op< TR >::initialize_vcomm_r ( const Grid_Driver *  GridD_in, const Parallel_Orbitals *  paraV  )

private

initialize HR, search the nearest neighbor atoms HContainer is used to store the non-local pseudopotential matrix with specific <I,J,R> atom-pairs the size of HR will be fixed after initialization

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Member Data Documentation

adjs_grad

template<typename TR >

std::vector<AdjacentAtomInfo> Velocity_op< TR >::adjs_grad

private

adjs_vcommr

template<typename TR >

std::vector<AdjacentAtomInfo> Velocity_op< TR >::adjs_vcommr

private

exact the nearest neighbor atoms from all adjacent atoms

cart_At

template<typename TR >

ModuleBase::Vector3<double> Velocity_op< TR >::cart_At

private

Store the vector potential for td_ekinetic term.

current_term

template<typename TR >

std::vector<hamilt::HContainer<std::complex<double> >*> Velocity_op< TR >::current_term = {nullptr, nullptr, nullptr}

private

Store real space hamiltonian. TD term should include imaginary part, thus it has to be complex type. Only shared between TD operators.

init_done

template<typename TR >

bool Velocity_op< TR >::init_done = false

staticprivate

intor_

template<typename TR >

const TwoCenterIntegrator* Velocity_op< TR >::intor_ = nullptr

private

intorbeta_

template<typename TR >

const TwoCenterIntegrator* Velocity_op< TR >::intorbeta_ = nullptr

private

orb_

template<typename TR >

const LCAO_Orbitals& Velocity_op< TR >::orb_

private

paraV

template<typename TR >

const Parallel_Orbitals* Velocity_op< TR >::paraV = nullptr

private

r_calculator

template<typename TR >

cal_r_overlap_R Velocity_op< TR >::r_calculator

staticprivate

ucell

template<typename TR >

const UnitCell* Velocity_op< TR >::ucell = nullptr

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/velocity_op.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/velocity_op.cpp