#include <esolver_ks_lcao_tddft.h>

Inheritance diagram for ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >:

Collaboration diagram for ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >:

Public Member Functions
	ESolver_KS_LCAO_TDDFT ()

	~ESolver_KS_LCAO_TDDFT ()

void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	Initialize of the first-principels energy solver.

Public Member Functions inherited from ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >
	ESolver_KS_LCAO ()

	~ESolver_KS_LCAO ()

double	cal_energy () override
	calculate total energy of a given system

void	cal_force (UnitCell &ucell, ModuleBase::matrix &force) override
	calcualte forces for the atoms in the given cell

void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress) override
	calcualte stress of given cell

void	after_all_runners (UnitCell &ucell) override
	perform post processing calculations

const Record_adj &	get_RA () const

const Grid_Driver &	get_gd () const

const Parallel_Orbitals &	get_pv () const

const std::unique_ptr< ModuleGint::GintInfo > &	get_gint_info () const

const TwoCenterBundle &	get_two_center_bundle () const

const rdmft::RDMFT< std::complex< double >, TR > &	get_rdmft_solver () const

const LCAO_Orbitals &	get_orb () const

const ModuleBase::matrix &	get_scs () const

const Setup_DeePKS< std::complex< double > > &	get_deepks () const

const Exx_NAO< std::complex< double > > &	get_exx_nao () const

Public Member Functions inherited from ModuleESolver::ESolver_KS< T, Device >
	ESolver_KS ()
	Constructor.

virtual	~ESolver_KS ()
	Deconstructor.

Public Member Functions inherited from ModuleESolver::ESolver_FP
	ESolver_FP ()

virtual	~ESolver_FP ()

Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()

virtual	~ESolver ()

Protected Member Functions
virtual void	runner (UnitCell &cell, const int istep) override
	run energy solver

virtual void	hamilt2rho_single (UnitCell &ucell, const int istep, const int iter, const double ethr) override

void	store_h_s_psi (UnitCell &ucell, const int istep, const int iter, const bool conv_esolver)

void	iter_finish (UnitCell &ucell, const int istep, const int estep, const int estep_max, int &iter, bool &conv_esolver)

virtual void	after_scf (UnitCell &ucell, const int istep, const bool conv_esolver) override
	Something to do after SCF iterations when SCF is converged or comes to the max iter step.

void	print_step ()

Protected Member Functions inherited from ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >
virtual void	before_scf (UnitCell &ucell, const int istep) override
	Something to do before SCF iterations.

virtual void	iter_init (UnitCell &ucell, const int istep, const int iter) override
	Something to do before hamilt2rho function in each iter loop.

virtual void	iter_finish (UnitCell &ucell, const int istep, int &iter, bool &conv_esolver) override
	Something to do after hamilt2rho function in each iter loop.

virtual void	others (UnitCell &ucell, const int istep) override

Protected Member Functions inherited from ModuleESolver::ESolver_KS< T, Device >
void	hamilt2rho (UnitCell &ucell, const int istep, const int iter, const double ethr)

Protected Attributes
psi::Psi< std::complex< double > > *	psi_laststep = nullptr
	Wave function for all k-points of last time step.

ct::Tensor	Hk_laststep = ct::Tensor(ct::DataType::DT_COMPLEX_DOUBLE)
	Hamiltonian for all k-points of last time step.

ct::Tensor	Sk_laststep = ct::Tensor(ct::DataType::DT_COMPLEX_DOUBLE)
	Overlap matrix for all k-points of last time step.

bool	use_tensor = false
	Control heterogeneous computing of the TDDFT solver.

bool	use_lapack = false

int	totstep = -1
	Total steps for evolving the wave function.

Velocity_op< TR > *	velocity_mat = nullptr
	Velocity matrix for calculating current.

TD_info *	td_p = nullptr

bool	restart_done = false
	Restart flag.

Protected Attributes inherited from ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >
Record_adj	RA
	Store information about Adjacent Atoms.

Grid_Driver	gd
	Store information about Adjacent Atoms.

Parallel_Orbitals	pv
	NAO orbitals: 2d block-cyclic distribution info.

std::unique_ptr< ModuleGint::GintInfo >	gint_info_
	GintInfo: used to store some basic infomation about module_gint.

TwoCenterBundle	two_center_bundle_
	NAO orbitals: two-center integrations.

LCAO_domain::Setup_DM< std::complex< double > >	dmat
	Add density matrix class, mohan add 2025-10-30.

rdmft::RDMFT< std::complex< double >, TR >	rdmft_solver
	For RDMFT calculations, added by jghan, 2024-03-16.

LCAO_Orbitals	orb_
	NAO: store related information.

ModuleBase::matrix	scs

bool	have_force

Setup_DeePKS< std::complex< double > >	deepks

Exx_NAO< std::complex< double > >	exx_nao

Protected Attributes inherited from ModuleESolver::ESolver_KS< T, Device >
hamilt::Hamilt< T, Device > *	p_hamilt = nullptr
	Hamiltonian.

ModulePW::PW_Basis_K *	pw_wfc = nullptr
	PW for wave functions, only used in KSDFT, not in OFDFT.

Charge_Mixing *	p_chgmix = nullptr
	Charge mixing method.

pseudopot_cell_vnl	ppcell
	nonlocal pseudopotentials

psi::Psi< T > *	psi = nullptr
	Electronic wavefunctions.

std::string	basisname

double	esolver_KS_ne = 0.0
	esolver_ks_lcao.cpp

double	diag_ethr
	number of electrons

double	scf_thr
	the threshold for diagonalization

double	scf_ene_thr
	scf density threshold

double	drho
	scf energy threshold

double	hsolver_error
	the difference between rho_in (before HSolver) and rho_out (After HSolver)

int	maxniter
	the error of HSolver

int	niter
	maximum iter steps for scf

bool	oscillate_esolver = false
	iter steps actually used in scf

bool	scf_nmax_flag = false

Protected Attributes inherited from ModuleESolver::ESolver_FP
elecstate::ElecState *	pelec = nullptr
	These pointers will be deleted in the free_pointers() function every ion step.

K_Vectors	kv
	K points in Brillouin zone.

Charge	chr
	Electorn charge density.

ModulePW::PW_Basis *	pw_rho

ModulePW::PW_Basis *	pw_rhod

ModulePW::PW_Basis_Big *	pw_big
	dense grid for USPP

Parallel_Grid	Pgrid
	parallel for rho grid

Structure_Factor	sf
	Structure factors that used with plane-wave basis set.

pseudopot_cell_vl	locpp
	local pseudopotentials

Charge_Extra	CE
	charge extrapolation method

surchem	solvent
	solvent model

bool	pw_rho_flag = false
	flag for pw_rho, 0: not initialized, 1: initialized

double	iter_time
	the start time of scf iteration

Static Protected Attributes
static constexpr ct::DeviceType	ct_device_type_hs = ct::DeviceType::CpuDevice

Private Member Functions
void	weight_dm_rho (const UnitCell &ucell)

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true

std::string	classname

Constructor & Destructor Documentation

◆ ESolver_KS_LCAO_TDDFT()

template<typename TR , typename Device >

ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::ESolver_KS_LCAO_TDDFT ( )

◆ ~ESolver_KS_LCAO_TDDFT()

template<typename TR , typename Device >

ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::~ESolver_KS_LCAO_TDDFT ( )

Member Function Documentation

◆ after_scf()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::after_scf	(	UnitCell &	ucell,
		const int	istep,
		const bool	conv_esolver
	)

overrideprotectedvirtual

Something to do after SCF iterations when SCF is converged or comes to the max iter step.

1) call after_scf() of ESolver_KS

2) output of lcao every few ionic steps

3) Clean up RA, which is used to serach for adjacent atoms

Reimplemented from ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >.

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◆ before_all_runners()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::before_all_runners	(	UnitCell &	ucell,
		const Input_para &	inp
	)

overridevirtual

Initialize of the first-principels energy solver.

read psi from file

Reimplemented from ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >.

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◆ hamilt2rho_single()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::hamilt2rho_single	(	UnitCell &	ucell,
		const int	istep,
		const int	iter,
		const double	ethr
	)

overrideprotectedvirtual

Reimplemented from ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >.

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◆ iter_finish()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::iter_finish	(	UnitCell &	ucell,
		const int	istep,
		const int	estep,
		const int	estep_max,
		int &	iter,
		bool &	conv_esolver
	)

protected

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◆ print_step()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::print_step ( )

protected

◆ runner()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::runner	(	UnitCell &	cell,
		const int	istep
	)

overrideprotectedvirtual

run energy solver

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

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◆ store_h_s_psi()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::store_h_s_psi	(	UnitCell &	ucell,
		const int	istep,
		const int	iter,
		const bool	conv_esolver
	)

protected

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◆ weight_dm_rho()

template<typename TR , typename Device >

void ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >::weight_dm_rho ( const UnitCell & ucell )

private

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