TD_info Class Reference

#include <td_info.h>

Collaboration diagram for TD_info:

Public Member Functions
	TD_info (const UnitCell *ucell_in)
	~TD_info ()
void	init ()
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
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]

Static Public Attributes
static bool	out_mat_R = false
	switch to control the output of HR
static TD_info *	td_vel_op = nullptr
	pointer to the only TD_info object itself
static bool	out_vecpot = false
	switch to control the output of At
static bool	out_current = false
	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.
static ModuleBase::Vector3< double >	cart_At
	Store the vector potential for tddft calculation.

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.

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()

TD_info::TD_info

(

const UnitCell *

ucell_in

)

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~TD_info()

TD_info::~TD_info

(

)

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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

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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()

const UnitCell * TD_info::get_ucell ( )

inline

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init()

void TD_info::init

(

)

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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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

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

bool TD_info::out_current = false

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

td_vel_op

TD_info * TD_info::td_vel_op = nullptr

static

pointer to the only TD_info object itself

ucell

const UnitCell* TD_info::ucell = nullptr

private

pointer to the unit cell

---

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

• /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