#include <esolver_ks_lcao.h>

Inheritance diagram for ModuleESolver::ESolver_KS_LCAO< TK, TR >:

Collaboration diagram for ModuleESolver::ESolver_KS_LCAO< TK, TR >:

Public Member Functions
	ESolver_KS_LCAO ()

	~ESolver_KS_LCAO ()

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

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< TK, TR > &	get_rdmft_solver () const

const LCAO_Orbitals &	get_orb () const

const ModuleBase::matrix &	get_scs () const

const Setup_DeePKS< TK > &	get_deepks () const

const Exx_NAO< TK > &	get_exx_nao () const

Public Member Functions inherited from ModuleESolver::ESolver_KS< TK >
	ESolver_KS ()
	Constructor.

virtual	~ESolver_KS ()
	Deconstructor.

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

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

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	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.

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

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

Protected Attributes
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< TK >	dmat
	Add density matrix class, mohan add 2025-10-30.

rdmft::RDMFT< TK, 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 = false

Setup_DeePKS< TK >	deepks

Exx_NAO< TK >	exx_nao

Protected Attributes inherited from ModuleESolver::ESolver_KS< TK >
hamilt::Hamilt< TK, base_device::DEVICE_CPU > *	p_hamilt
	Hamiltonian.

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

Charge_Mixing *	p_chgmix
	Charge mixing method.

pseudopot_cell_vnl	ppcell
	nonlocal pseudopotentials

psi::Psi< TK > *	psi
	Electronic wavefunctions.

std::string	basisname

double	esolver_KS_ne
	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
	iter steps actually used in scf

bool	scf_nmax_flag

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

Friends
class	LR::ESolver_LR< double, double >

class	LR::ESolver_LR< std::complex< double >, double >

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

std::string	classname

Constructor & Destructor Documentation

◆ ESolver_KS_LCAO()

template<typename TK , typename TR >

ModuleESolver::ESolver_KS_LCAO< TK, TR >::ESolver_KS_LCAO ( )

◆ ~ESolver_KS_LCAO()

template<typename TK , typename TR >

ModuleESolver::ESolver_KS_LCAO< TK, TR >::~ESolver_KS_LCAO ( )

Member Function Documentation

◆ after_all_runners()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::after_all_runners ( UnitCell & ucell )

overridevirtual

perform post processing calculations

Reimplemented from ModuleESolver::ESolver_KS< TK >.

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◆ after_scf()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::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< TK >.

Reimplemented in ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >.

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◆ before_all_runners()

template<typename TK , typename TR >

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

overridevirtual

Initialize of the first-principels energy solver.

read psi from file

1) setup "before_all_runniers" in ESolver_FP

2) setup some parameters

3) setup charge mixing

4) setup Exc for the first element '0' (all elements have same exc)

5) setup the charge mixing parameters

6) symmetry analysis should be performed every time the cell is changed

7) setup k points in the Brillouin zone according to symmetry.

8) print information

9) setup plane wave for electronic wave functions

10) parallel of FFT grid

11) calculate the structure factor

Reimplemented from ModuleESolver::ESolver_KS< TK >.

Reimplemented in ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >.

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◆ before_scf()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::before_scf	(	UnitCell &	ucell,
		const int	istep
	)

overrideprotectedvirtual

Something to do before SCF iterations.

1) call before_scf() of ESolver_KS.

2) find search radius

3) use search_radius to search adj atoms

4) initialize NAO basis set

Reimplemented from ModuleESolver::ESolver_KS< TK >.

Reimplemented in ModuleESolver::ESolver_DoubleXC< TK, TR >.

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◆ cal_energy()

template<typename TK , typename TR >

double ModuleESolver::ESolver_KS_LCAO< TK, TR >::cal_energy ( )

overridevirtual

calculate total energy of a given system

Implements ModuleESolver::ESolver.

◆ cal_force()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::cal_force	(	UnitCell &	ucell,
		ModuleBase::matrix &	force
	)

overridevirtual

calcualte forces for the atoms in the given cell

Implements ModuleESolver::ESolver.

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◆ cal_stress()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::cal_stress	(	UnitCell &	ucell,
		ModuleBase::matrix &	stress
	)

overridevirtual

calcualte stress of given cell

Implements ModuleESolver::ESolver.

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◆ get_deepks()

template<typename TK , typename TR >

const Setup_DeePKS< TK > & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_deepks ( ) const

inline

◆ get_exx_nao()

template<typename TK , typename TR >

const Exx_NAO< TK > & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_exx_nao ( ) const

inline

◆ get_gd()

template<typename TK , typename TR >

const Grid_Driver & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_gd ( ) const

inline

◆ get_gint_info()

template<typename TK , typename TR >

const std::unique_ptr< ModuleGint::GintInfo > & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_gint_info ( ) const

inline

◆ get_orb()

template<typename TK , typename TR >

const LCAO_Orbitals & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_orb ( ) const

inline

◆ get_pv()

template<typename TK , typename TR >

const Parallel_Orbitals & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_pv ( ) const

inline

◆ get_RA()

template<typename TK , typename TR >

const Record_adj & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_RA ( ) const

inline

◆ get_rdmft_solver()

template<typename TK , typename TR >

const rdmft::RDMFT< TK, TR > & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_rdmft_solver ( ) const

inline

◆ get_scs()

template<typename TK , typename TR >

const ModuleBase::matrix & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_scs ( ) const

inline

◆ get_two_center_bundle()

template<typename TK , typename TR >

const TwoCenterBundle & ModuleESolver::ESolver_KS_LCAO< TK, TR >::get_two_center_bundle ( ) const

inline

◆ hamilt2rho_single()

template<typename TK , typename TR >

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

overrideprotectedvirtual

Reimplemented from ModuleESolver::ESolver_KS< TK >.

Reimplemented in ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >.

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◆ iter_finish()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::iter_finish	(	UnitCell &	ucell,
		const int	istep,
		int &	iter,
		bool &	conv_esolver
	)

overrideprotectedvirtual

Something to do after hamilt2rho function in each iter loop.

Reimplemented from ModuleESolver::ESolver_KS< TK >.

Reimplemented in ModuleESolver::ESolver_DoubleXC< TK, TR >.

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◆ iter_init()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::iter_init	(	UnitCell &	ucell,
		const int	istep,
		const int	iter
	)

overrideprotectedvirtual

Something to do before hamilt2rho function in each iter loop.

Reimplemented from ModuleESolver::ESolver_KS< TK >.

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◆ others()

template<typename TK , typename TR >

void ModuleESolver::ESolver_KS_LCAO< TK, TR >::others	(	UnitCell &	ucell,
		const int	istep
	)

overrideprotectedvirtual

deal with exx and other calculation than scf/md/relax/cell-relax: such as nscf, get_wf and get_pchg

Reimplemented from ModuleESolver::ESolver.

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Friends And Related Symbol Documentation

◆ LR::ESolver_LR< double, double >

template<typename TK , typename TR >

friend class LR::ESolver_LR< double, double >

friend

◆ LR::ESolver_LR< std::complex< double >, double >

template<typename TK , typename TR >

friend class LR::ESolver_LR< std::complex< double >, double >

friend

Member Data Documentation

◆ deepks

template<typename TK , typename TR >

Setup_DeePKS<TK> ModuleESolver::ESolver_KS_LCAO< TK, TR >::deepks

protected

◆ dmat

template<typename TK , typename TR >

LCAO_domain::Setup_DM<TK> ModuleESolver::ESolver_KS_LCAO< TK, TR >::dmat

protected

Add density matrix class, mohan add 2025-10-30.

◆ exx_nao

template<typename TK , typename TR >

Exx_NAO<TK> ModuleESolver::ESolver_KS_LCAO< TK, TR >::exx_nao

protected

◆ gd

template<typename TK , typename TR >

Grid_Driver ModuleESolver::ESolver_KS_LCAO< TK, TR >::gd

protected

Store information about Adjacent Atoms.

◆ gint_info_

template<typename TK , typename TR >

std::unique_ptr<ModuleGint::GintInfo> ModuleESolver::ESolver_KS_LCAO< TK, TR >::gint_info_

protected

GintInfo: used to store some basic infomation about module_gint.

◆ have_force

template<typename TK , typename TR >

bool ModuleESolver::ESolver_KS_LCAO< TK, TR >::have_force = false

protected

◆ orb_

template<typename TK , typename TR >

LCAO_Orbitals ModuleESolver::ESolver_KS_LCAO< TK, TR >::orb_

protected

NAO: store related information.

◆ pv

template<typename TK , typename TR >

Parallel_Orbitals ModuleESolver::ESolver_KS_LCAO< TK, TR >::pv

protected

NAO orbitals: 2d block-cyclic distribution info.

◆ RA

template<typename TK , typename TR >

Record_adj ModuleESolver::ESolver_KS_LCAO< TK, TR >::RA

protected

Store information about Adjacent Atoms.

◆ rdmft_solver

template<typename TK , typename TR >

rdmft::RDMFT<TK, TR> ModuleESolver::ESolver_KS_LCAO< TK, TR >::rdmft_solver

protected

For RDMFT calculations, added by jghan, 2024-03-16.

◆ scs

template<typename TK , typename TR >

ModuleBase::matrix ModuleESolver::ESolver_KS_LCAO< TK, TR >::scs

protected

◆ two_center_bundle_

template<typename TK , typename TR >

TwoCenterBundle ModuleESolver::ESolver_KS_LCAO< TK, TR >::two_center_bundle_

protected

NAO orbitals: two-center integrations.

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_esolver/esolver_ks_lcao.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/lcao_others.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Additional Inherited Members

Constructor & Destructor Documentation

◆ ESolver_KS_LCAO()

◆ ~ESolver_KS_LCAO()

Member Function Documentation

◆ after_all_runners()

◆ after_scf()

◆ before_all_runners()

◆ before_scf()

◆ cal_energy()

◆ cal_force()

◆ cal_stress()

◆ get_deepks()

◆ get_exx_nao()

◆ get_gd()

◆ get_gint_info()

◆ get_orb()

◆ get_pv()

◆ get_RA()

◆ get_rdmft_solver()

◆ get_scs()

◆ get_two_center_bundle()

◆ hamilt2rho_single()

◆ iter_finish()

◆ iter_init()

◆ others()

Friends And Related Symbol Documentation

◆ LR::ESolver_LR< double, double >

◆ LR::ESolver_LR< std::complex< double >, double >

Member Data Documentation

◆ deepks

◆ dmat

◆ exx_nao

◆ gd

◆ gint_info_

◆ have_force

◆ orb_

◆ pv

◆ RA

◆ rdmft_solver

◆ scs

◆ two_center_bundle_