Excited State Solver: Linear Response TDDFT (Tamm Dancoff Approximation) More...

#include <esolver_lrtd_lcao.h>

Inheritance diagram for LR::ESolver_LR< T, TR >:

Collaboration diagram for LR::ESolver_LR< T, TR >:

Public Member Functions
	ESolver_LR (ModuleESolver::ESolver_KS_LCAO< T, TR > &&ks_sol, const Input_para &inp, UnitCell &ucell)
	a move constructor from ESolver_KS_LCAO

	ESolver_LR (const Input_para &inp, UnitCell &ucell)
	a from-scratch constructor

	~ESolver_LR ()

virtual void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	input: input, call, basis(LCAO), psi(ground state), elecstate

virtual void	runner (UnitCell &ucell, int istep) override
	run energy solver

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

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

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

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

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

virtual	~ESolver_FP ()

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

virtual	~ESolver ()

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

Protected Member Functions
void	set_gint ()

void	setup_eigenvectors_X ()
	allocate and set the inital value of X

void	set_X_initial_guess ()

void	read_ks_wfc ()
	read in the ground state wave function, band energy and occupation

void	read_ks_chg (Charge &chg)
	read in the ground state charge density

void	init_pot (const Charge &chg_gs)

void	parameter_check () const
	check the legality of the input parameters

void	set_dimension ()
	set nocc, nvirt, nbasis, npairs and nstates

void	reset_dim_spin2 ()
	reset nocc, nvirt, npairs after read ground-state wavefunction when nspin=2

Protected Member Functions inherited from ModuleESolver::ESolver_FP
virtual void	before_scf (UnitCell &ucell, const int istep)

virtual void	after_scf (UnitCell &ucell, const int istep, const bool conv_esolver)

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

Protected Attributes
const Input_para &	input

const UnitCell &	ucell

Grid_Driver	gd

std::vector< double >	orb_cutoff_

std::vector< std::shared_ptr< PotHxcLR > >	pot

psi::Psi< T > *	psi_ks = nullptr
	ground state wave function

ModuleBase::matrix	eig_ks
	ground state bands, read from the file, or moved from ESolver_FP::pelec.ekb

std::vector< ct::Tensor >	X
	Excited state wavefunction (locc, lvirt are local size of nocc and nvirt in each process) size of X: [neq][{nstate, nloc_per_band}], namely:

int	nloc_per_band = 1

std::vector< int >	nocc
	number of occupied orbitals for each spin used in the calculation

int	nocc_in = 1
	nocc read from input (adjusted by nelec): max(spin-up, spindown)

int	nocc_max = 1
	nelec/2

std::vector< int >	nvirt
	number of virtual orbitals for each spin used in the calculation

int	nvirt_in = 1
	nvirt read from input (adjusted by nelec): min(spin-up, spindown)

int	nbands = 2

int	nbasis = 2

std::vector< int >	npairs
	n_occ*nvirt, the basis size of electron-hole pair representation

int	nstates = 1
	how many 2-particle states to be solved

int	nspin = 1

int	nk = 1

int	nupdown = 0

bool	openshell = false

std::string	xc_kernel

std::unique_ptr< ModuleGint::GintInfo >	gint_info_ = nullptr

Parallel_2D	paraC_
	variables for parallel distribution of KS orbitals

std::vector< Parallel_2D >	paraX_
	variables for parallel distribution of excited states

Parallel_Orbitals	paraMat_
	variables for parallel distribution of matrix in AO representation

TwoCenterBundle	two_center_bundle_

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

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

std::string	classname

Detailed Description

template<typename T, typename TR = double>
class LR::ESolver_LR< T, TR >

Excited State Solver: Linear Response TDDFT (Tamm Dancoff Approximation)

Constructor & Destructor Documentation

◆ ESolver_LR() [1/2]

template<typename T , typename TR >

LR::ESolver_LR< T, TR >::ESolver_LR	(	ModuleESolver::ESolver_KS_LCAO< T, TR > &&	ks_sol,
		const Input_para &	inp,
		UnitCell &	ucell
	)

a move constructor from ESolver_KS_LCAO

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◆ ESolver_LR() [2/2]

template<typename T , typename TR >

LR::ESolver_LR< T, TR >::ESolver_LR	(	const Input_para &	inp,
		UnitCell &	ucell
	)

a from-scratch constructor

read orbitals and build the interpolation table

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◆ ~ESolver_LR()

template<typename T , typename TR = double>

LR::ESolver_LR< T, TR >::~ESolver_LR ( )

inline

Member Function Documentation

◆ after_all_runners()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::after_all_runners ( UnitCell & ucell )

overridevirtual

perform post processing calculations

Reimplemented from ModuleESolver::ESolver_FP.

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◆ before_all_runners()

template<typename T , typename TR = double>

virtual void LR::ESolver_LR< T, TR >::before_all_runners	(	UnitCell &	ucell,
		const Input_para &	inp
	)

inlineoverridevirtual

input: input, call, basis(LCAO), psi(ground state), elecstate

Reimplemented from ModuleESolver::ESolver_FP.

◆ cal_energy()

template<typename T , typename TR = double>

virtual double LR::ESolver_LR< T, TR >::cal_energy ( )

inlineoverridevirtual

calculate total energy of a given system

Implements ModuleESolver::ESolver.

◆ cal_force()

template<typename T , typename TR = double>

virtual void LR::ESolver_LR< T, TR >::cal_force	(	UnitCell &	ucell,
		ModuleBase::matrix &	force
	)

inlineoverridevirtual

calcualte forces for the atoms in the given cell

Implements ModuleESolver::ESolver.

◆ cal_stress()

template<typename T , typename TR = double>

virtual void LR::ESolver_LR< T, TR >::cal_stress	(	UnitCell &	ucell,
		ModuleBase::matrix &	stress
	)

inlineoverridevirtual

calcualte stress of given cell

Implements ModuleESolver::ESolver.

◆ init_pot()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::init_pot ( const Charge & chg_gs )

protected

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◆ parameter_check()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::parameter_check ( ) const

protected

check the legality of the input parameters

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◆ read_ks_chg()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::read_ks_chg ( Charge & chg )

protected

read in the ground state charge density

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◆ read_ks_wfc()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::read_ks_wfc ( )

protected

read in the ground state wave function, band energy and occupation

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◆ reset_dim_spin2()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::reset_dim_spin2 ( )

protected

reset nocc, nvirt, npairs after read ground-state wavefunction when nspin=2

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◆ runner()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::runner	(	UnitCell &	cell,
		int	istep
	)

overridevirtual

run energy solver

Implements ModuleESolver::ESolver.

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◆ set_dimension()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::set_dimension ( )

protected

set nocc, nvirt, nbasis, npairs and nstates

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◆ set_gint()

template<typename T , typename TR = double>

void LR::ESolver_LR< T, TR >::set_gint ( )

protected

◆ set_X_initial_guess()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::set_X_initial_guess ( )

protected

global index map between (i,c) and ix

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◆ setup_eigenvectors_X()

template<typename T , typename TR >

void LR::ESolver_LR< T, TR >::setup_eigenvectors_X ( )

protected

allocate and set the inital value of X

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Member Data Documentation

◆ eig_ks

template<typename T , typename TR = double>

ModuleBase::matrix LR::ESolver_LR< T, TR >::eig_ks

protected

ground state bands, read from the file, or moved from ESolver_FP::pelec.ekb

energy of ground state

◆ gd

template<typename T , typename TR = double>

Grid_Driver LR::ESolver_LR< T, TR >::gd

protected

◆ gint_info_

template<typename T , typename TR = double>

std::unique_ptr<ModuleGint::GintInfo> LR::ESolver_LR< T, TR >::gint_info_ = nullptr

protected

◆ input

template<typename T , typename TR = double>

const Input_para& LR::ESolver_LR< T, TR >::input

protected

◆ nbands

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nbands = 2

protected

◆ nbasis

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nbasis = 2

protected

◆ nk

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nk = 1

protected

◆ nloc_per_band

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nloc_per_band = 1

protected

◆ nocc

template<typename T , typename TR = double>

std::vector<int> LR::ESolver_LR< T, TR >::nocc

protected

number of occupied orbitals for each spin used in the calculation

◆ nocc_in

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nocc_in = 1

protected

nocc read from input (adjusted by nelec): max(spin-up, spindown)

◆ nocc_max

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nocc_max = 1

protected

nelec/2

◆ npairs

template<typename T , typename TR = double>

std::vector<int> LR::ESolver_LR< T, TR >::npairs

protected

n_occ*nvirt, the basis size of electron-hole pair representation

◆ nspin

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nspin = 1

protected

◆ nstates

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nstates = 1

protected

how many 2-particle states to be solved

◆ nupdown

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nupdown = 0

protected

◆ nvirt

template<typename T , typename TR = double>

std::vector<int> LR::ESolver_LR< T, TR >::nvirt

protected

number of virtual orbitals for each spin used in the calculation

◆ nvirt_in

template<typename T , typename TR = double>

int LR::ESolver_LR< T, TR >::nvirt_in = 1

protected

nvirt read from input (adjusted by nelec): min(spin-up, spindown)

◆ openshell

template<typename T , typename TR = double>

bool LR::ESolver_LR< T, TR >::openshell = false

protected

◆ orb_cutoff_

template<typename T , typename TR = double>

std::vector<double> LR::ESolver_LR< T, TR >::orb_cutoff_

protected

◆ paraC_

template<typename T , typename TR = double>

Parallel_2D LR::ESolver_LR< T, TR >::paraC_

protected

variables for parallel distribution of KS orbitals

◆ paraMat_

template<typename T , typename TR = double>

Parallel_Orbitals LR::ESolver_LR< T, TR >::paraMat_

protected

variables for parallel distribution of matrix in AO representation

◆ paraX_

template<typename T , typename TR = double>

std::vector<Parallel_2D> LR::ESolver_LR< T, TR >::paraX_

protected

variables for parallel distribution of excited states

◆ pot

template<typename T , typename TR = double>

std::vector<std::shared_ptr<PotHxcLR> > LR::ESolver_LR< T, TR >::pot

protected

◆ psi_ks

template<typename T , typename TR = double>

psi::Psi<T>* LR::ESolver_LR< T, TR >::psi_ks = nullptr

protected

ground state wave function

◆ two_center_bundle_

template<typename T , typename TR = double>

TwoCenterBundle LR::ESolver_LR< T, TR >::two_center_bundle_

protected

◆ ucell

template<typename T , typename TR = double>

const UnitCell& LR::ESolver_LR< T, TR >::ucell

protected

◆ X

template<typename T , typename TR = double>

std::vector<ct::Tensor> LR::ESolver_LR< T, TR >::X

protected

Excited state wavefunction (locc, lvirt are local size of nocc and nvirt in each process) size of X: [neq][{nstate, nloc_per_band}], namely:

[nspin][{nstates, nk* (locc* lvirt}] for close- shell,
[1][{nstates, nk * (locc[0] * lvirt[0]) + nk * (locc[1] * lvirt[1])}] for open-shell

◆ xc_kernel

template<typename T , typename TR = double>

std::string LR::ESolver_LR< T, TR >::xc_kernel

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_ks_lcao.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/esolver_lrtd_lcao.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ESolver_LR() [1/2]

◆ ESolver_LR() [2/2]

◆ ~ESolver_LR()

Member Function Documentation

◆ after_all_runners()

◆ before_all_runners()

◆ cal_energy()

◆ cal_force()

◆ cal_stress()

◆ init_pot()

◆ parameter_check()

◆ read_ks_chg()

◆ read_ks_wfc()

◆ reset_dim_spin2()

◆ runner()

◆ set_dimension()

◆ set_gint()

◆ set_X_initial_guess()

◆ setup_eigenvectors_X()

Member Data Documentation

◆ eig_ks

◆ gd

◆ gint_info_

◆ input

◆ nbands

◆ nbasis

◆ nk

◆ nloc_per_band

◆ nocc

◆ nocc_in

◆ nocc_max

◆ npairs

◆ nspin

◆ nstates

◆ nupdown

◆ nvirt

◆ nvirt_in

◆ openshell

◆ orb_cutoff_

◆ paraC_

◆ paraMat_

◆ paraX_

◆ pot

◆ psi_ks

◆ two_center_bundle_

◆ ucell

◆ X

◆ xc_kernel