#include <td_info.h>

Collaboration diagram for TD_info:

Public Member Functions
	TD_info ()

	~TD_info ()

const UnitCell *	get_ucell ()

	TD_info ()

	~TD_info ()

	TD_info (const UnitCell *ucell_in, const Parallel_Orbitals &pv, const LCAO_Orbitals &orb)

	~TD_info ()

void	cal_cart_At (const ModuleBase::Vector3< double > &At)
	calculate the At in cartesian coordinate

void	out_restart_info (const int nstep, const ModuleBase::Vector3< double > &At_current, const ModuleBase::Vector3< double > &At_laststep)
	output RT-TDDFT info for restart

void	initialize_current_term (const hamilt::HContainer< std::complex< double > > HR, const Parallel_Orbitals paraV)

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

void	set_velocity_HR (hamilt::HContainer< std::complex< double > > *HR)

hamilt::HContainer< std::complex< double > > *	get_velocity_HR_pointer () const

int	get_istep ()

const UnitCell *	get_ucell ()

Public Attributes
std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > >	HR_sparse_td_vel [2]

cal_r_overlap_R	r_calculator

Static Public Attributes
static ModuleBase::Vector3< double >	cart_At
	Store the vector potential for tddft calculation.

static TD_info *	td_vel_op = &td_info
	pointer to the only TD_info object itself

static bool	out_mat_R = false
	switch to control the output of HR

static bool	out_vecpot = false
	switch to control the output of At

static int	out_current = 0
	switch to control the output of current

static bool	out_current_k = false
	switch to control the format of the output current, in total or in each k-point

static bool	init_vecpot_file = false
	switch to control the source of At

static bool	evolve_once = false
	if need to calculate more than once

static int	estep_shift = 0
	Restart step.

Private Member Functions
void	read_cart_At ()
	read At from output file

void	output_cart_At (const std::string &out_dir)
	output cart_At to output file

void	destroy_HS_R_td_sparse ()
	destory HSR data stored

Private Attributes
const UnitCell *	ucell = nullptr
	pointer to the unit cell

std::vector< hamilt::HContainer< std::complex< double > > * >	current_term = {nullptr, nullptr, nullptr}
	part of Momentum operator, -i∇ - i[r,Vnl]. Used to calculate current.

hamilt::HContainer< std::complex< double > > *	velocity_HR = nullptr
	store kinetic hamilton

Static Private Attributes
static int	istep = -1
	store isteps now

static int	max_istep = -1
	total steps of read in At

static std::vector< ModuleBase::Vector3< double > >	At_from_file
	store the read in At_data

Constructor & Destructor Documentation

◆ TD_info() [1/3]

TD_info::TD_info ( )

inline

◆ ~TD_info() [1/3]

TD_info::~TD_info ( )

inline

◆ TD_info() [2/3]

TD_info::TD_info ( )

inline

◆ ~TD_info() [2/3]

TD_info::~TD_info ( )

inline

◆ TD_info() [3/3]

TD_info::TD_info	(	const UnitCell *	ucell_in,
		const Parallel_Orbitals &	pv,
		const LCAO_Orbitals &	orb
	)

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◆ ~TD_info() [3/3]

TD_info::~TD_info ( )

Member Function Documentation

◆ cal_cart_At()

void TD_info::cal_cart_At ( const ModuleBase::Vector3< double > & At )

calculate the At in cartesian coordinate

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◆ destroy_HS_R_td_sparse()

void TD_info::destroy_HS_R_td_sparse ( void )

private

destory HSR data stored

◆ get_current_term_pointer()

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

inline

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◆ get_istep()

int TD_info::get_istep ( )

inline

◆ get_ucell() [1/2]

const UnitCell * TD_info::get_ucell ( )

inline

◆ get_ucell() [2/2]

const UnitCell * TD_info::get_ucell ( )

inline

◆ get_velocity_HR_pointer()

hamilt::HContainer< std::complex< double > > * TD_info::get_velocity_HR_pointer ( ) const

inline

◆ initialize_current_term()

void TD_info::initialize_current_term	(	const hamilt::HContainer< std::complex< double > > *	HR,
		const Parallel_Orbitals *	paraV
	)

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◆ out_restart_info()

void TD_info::out_restart_info	(	const int	nstep,
		const ModuleBase::Vector3< double > &	At_current,
		const ModuleBase::Vector3< double > &	At_laststep
	)

output RT-TDDFT info for restart

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◆ output_cart_At()

void TD_info::output_cart_At ( const std::string & out_dir )

private

output cart_At to output file

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◆ read_cart_At()

void TD_info::read_cart_At ( void )

private

read At from output file

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◆ set_velocity_HR()

void TD_info::set_velocity_HR ( hamilt::HContainer< std::complex< double > > * HR )

inline

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Member Data Documentation

◆ At_from_file

std::vector< ModuleBase::Vector3< double > > TD_info::At_from_file

staticprivate

store the read in At_data

◆ cart_At

static ModuleBase::Vector3< double > TD_info::cart_At

static

Store the vector potential for tddft calculation.

◆ current_term

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

private

part of Momentum operator, -i∇ - i[r,Vnl]. Used to calculate current.

◆ estep_shift

int TD_info::estep_shift = 0

static

Restart step.

◆ evolve_once

bool TD_info::evolve_once = false

static

if need to calculate more than once

◆ HR_sparse_td_vel

std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double> > > > TD_info::HR_sparse_td_vel[2]

◆ init_vecpot_file

bool TD_info::init_vecpot_file = false

static

switch to control the source of At

◆ istep

int TD_info::istep = -1

staticprivate

store isteps now

◆ max_istep

int TD_info::max_istep = -1

staticprivate

total steps of read in At

◆ out_current

int TD_info::out_current = 0

static

switch to control the output of current

◆ out_current_k

bool TD_info::out_current_k = false

static

switch to control the format of the output current, in total or in each k-point

◆ out_mat_R

bool TD_info::out_mat_R = false

static

switch to control the output of HR

◆ out_vecpot

bool TD_info::out_vecpot = false

static

switch to control the output of At

◆ r_calculator

cal_r_overlap_R TD_info::r_calculator

◆ td_vel_op

static TD_info * TD_info::td_vel_op = &td_info

static

pointer to the only TD_info object itself

◆ ucell

const UnitCell* TD_info::ucell = nullptr

private

pointer to the unit cell

◆ velocity_HR

hamilt::HContainer<std::complex<double> >* TD_info::velocity_HR = nullptr

private

store kinetic hamilton

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_deepks/test/mock_tdinfo.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/td_info.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rt/td_info.cpp

Public Member Functions

Public Attributes

Static Public Attributes

Private Member Functions

Private Attributes

Static Private Attributes

Constructor & Destructor Documentation

◆ TD_info() [1/3]

◆ ~TD_info() [1/3]

◆ TD_info() [2/3]

◆ ~TD_info() [2/3]

◆ TD_info() [3/3]

◆ ~TD_info() [3/3]

Member Function Documentation

◆ cal_cart_At()

◆ destroy_HS_R_td_sparse()

◆ get_current_term_pointer()

◆ get_istep()

◆ get_ucell() [1/2]

◆ get_ucell() [2/2]

◆ get_velocity_HR_pointer()

◆ initialize_current_term()

◆ out_restart_info()

◆ output_cart_At()

◆ read_cart_At()

◆ set_velocity_HR()

Member Data Documentation

◆ At_from_file

◆ cart_At

◆ current_term

◆ estep_shift

◆ evolve_once

◆ HR_sparse_td_vel

◆ init_vecpot_file

◆ istep

◆ max_istep

◆ out_current

◆ out_current_k

◆ out_mat_R

◆ out_vecpot

◆ r_calculator

◆ td_vel_op

◆ ucell

◆ velocity_HR