#include <esolver_ks.h>

Inheritance diagram for ModuleESolver::ESolver_KS< T, Device >:

Collaboration diagram for ModuleESolver::ESolver_KS< T, Device >:

Public Member Functions
	ESolver_KS ()
	Constructor.

virtual	~ESolver_KS ()
	Deconstructor.

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

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

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

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)

virtual double	cal_energy ()=0
	calculate total energy of a given system

virtual void	cal_force (UnitCell &ucell, ModuleBase::matrix &force)=0
	calcualte forces for the atoms in the given cell

virtual void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress)=0
	calcualte stress of given cell

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

void	hamilt2rho (UnitCell &ucell, const int istep, const int iter, const double ethr)

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.

Protected Attributes
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.

Plus_U	dftu
	DFT+U method, mohan add 2025-11-07.

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

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

std::string	classname

Constructor & Destructor Documentation

◆ ESolver_KS()

template<typename T , typename Device >

ModuleESolver::ESolver_KS< T, Device >::ESolver_KS ( )

Constructor.

◆ ~ESolver_KS()

template<typename T , typename Device >

ModuleESolver::ESolver_KS< T, Device >::~ESolver_KS ( )

virtual

Deconstructor.

Member Function Documentation

◆ after_all_runners()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS< T, Device >::after_all_runners ( UnitCell & ucell )

overridevirtual

perform post processing calculations

Reimplemented from ModuleESolver::ESolver_FP.

Reimplemented in ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ after_scf()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS< T, 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.

Reimplemented from ModuleESolver::ESolver_FP.

Reimplemented in ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ before_all_runners()

template<typename T , typename Device >

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

overridevirtual

Initialize of the first-principels energy solver.

1) setup "before_all_runniers" in ESolver_FP

2) setup some parameters

3) setup charge mixing

4) setup plane wave for electronic wave functions

5) read in charge density, mohan add 2025-11-28 Inititlize the charge density.

1) read pseudopotentials

2) setup pw_rho, pw_rhod, pw_big, sf, and read_pseudopotentials

3) setup structure factors

4) write geometry file

5) init charge extrapolation

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) parallel of FFT grid

10) calculate the structure factor

11) setup the xc functional

11) initialize the charge density, we need to first set xc_type,

Reimplemented from ModuleESolver::ESolver_FP.

Reimplemented in ModuleESolver::ESolver_DM2rho< TK, TR >, ModuleESolver::ESolver_DoubleXC< TK, TR >, ModuleESolver::ESolver_GetS, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ before_scf()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS< T, Device >::before_scf	(	UnitCell &	ucell,
		const int	istep
	)

overrideprotectedvirtual

Something to do before SCF iterations.

Reimplemented from ModuleESolver::ESolver_FP.

Reimplemented in ModuleESolver::ESolver_DoubleXC< TK, TR >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ hamilt2rho()

template<typename T , typename Device >

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

protected

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◆ hamilt2rho_single()

template<typename T , typename Device >

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

protectedvirtual

Reimplemented in ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

◆ iter_finish()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS< T, Device >::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_FP.

Reimplemented in ModuleESolver::ESolver_DoubleXC< TK, TR >, ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ iter_init()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS< T, Device >::iter_init	(	UnitCell &	ucell,
		const int	istep,
		const int	iter
	)

protectedvirtual

Something to do before hamilt2rho function in each iter loop.

Reimplemented in ModuleESolver::ESolver_KS_LCAO< TK, TR >, ModuleESolver::ESolver_KS_LCAO< std::complex< double >, TR >, ModuleESolver::ESolver_KS_LIP< T >, ModuleESolver::ESolver_KS_PW< T, Device >, and ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

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◆ runner()

template<typename T , typename Device >

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

overridevirtual

run energy solver

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_KS_LCAO_TDDFT< TR, Device >, ModuleESolver::ESolver_DM2rho< TK, TR >, and ModuleESolver::ESolver_GetS.

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