#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 ()
	Constructor.

virtual	~ESolver_FP ()
	Deconstructor.

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.

virtual void	update_pot (UnitCell &ucell, const int istep, const int iter, const bool conv_esolver)
	<Temporary> It should be replaced by a function in Hamilt Class

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.

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

Protected Attributes inherited from ModuleESolver::ESolver_FP
elecstate::ElecState *	pelec = nullptr
	Electronic states.

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

int	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) initialize "before_all_runniers" in ESolver_FP

charge mixing

3) it has been established that

4) setup the charge mixing parameters

5) ESolver depends on the Symmetry module

6) Setup the k points according to symmetry.

7) print information

8) setup plane wave for electronic wave functions

9) initialize the real-space uniform grid for FFT and parallel distribution of plane waves

10) calculate the structure factor

1) read pseudopotentials

2) initialie the plane wave basis for rho

3) initialize the double grid (for uspp) if necessary

4) print some information

5) initialize the charge extrapolation method if necessary

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_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_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

the 5th function of ESolver_KS: hamilt2rho_single mohan add 2024-05-11

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 >.

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◆ 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_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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◆ 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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◆ update_pot()

template<typename T , typename Device = base_device::DEVICE_CPU>

virtual void ModuleESolver::ESolver_KS< T, Device >::update_pot	(	UnitCell &	ucell,
		const int	istep,
		const int	iter,
		const bool	conv_esolver
	)

inlineprotectedvirtual

<Temporary> It should be replaced by a function in Hamilt Class

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 >, and ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

Member Data Documentation

◆ basisname

template<typename T , typename Device = base_device::DEVICE_CPU>

std::string ModuleESolver::ESolver_KS< T, Device >::basisname

protected

◆ diag_ethr

template<typename T , typename Device = base_device::DEVICE_CPU>

double ModuleESolver::ESolver_KS< T, Device >::diag_ethr

protected

number of electrons

◆ drho

template<typename T , typename Device = base_device::DEVICE_CPU>

double ModuleESolver::ESolver_KS< T, Device >::drho

protected

scf energy threshold

◆ esolver_KS_ne

template<typename T , typename Device = base_device::DEVICE_CPU>

double ModuleESolver::ESolver_KS< T, Device >::esolver_KS_ne = 0.0

protected

esolver_ks_lcao.cpp

◆ hsolver_error

template<typename T , typename Device = base_device::DEVICE_CPU>

double ModuleESolver::ESolver_KS< T, Device >::hsolver_error

protected

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

◆ maxniter

template<typename T , typename Device = base_device::DEVICE_CPU>

int ModuleESolver::ESolver_KS< T, Device >::maxniter

protected

the error of HSolver

◆ niter

template<typename T , typename Device = base_device::DEVICE_CPU>

int ModuleESolver::ESolver_KS< T, Device >::niter

protected

maximum iter steps for scf

◆ oscillate_esolver

template<typename T , typename Device = base_device::DEVICE_CPU>

bool ModuleESolver::ESolver_KS< T, Device >::oscillate_esolver = false

protected

iter steps actually used in scf

◆ p_chgmix

template<typename T , typename Device = base_device::DEVICE_CPU>

Charge_Mixing* ModuleESolver::ESolver_KS< T, Device >::p_chgmix = nullptr

protected

Charge mixing method.

◆ p_hamilt

template<typename T , typename Device = base_device::DEVICE_CPU>

hamilt::Hamilt<T, Device>* ModuleESolver::ESolver_KS< T, Device >::p_hamilt = nullptr

protected

Hamiltonian.

◆ ppcell

template<typename T , typename Device = base_device::DEVICE_CPU>

pseudopot_cell_vnl ModuleESolver::ESolver_KS< T, Device >::ppcell

protected

nonlocal pseudopotentials

◆ psi

template<typename T , typename Device = base_device::DEVICE_CPU>

psi::Psi<T>* ModuleESolver::ESolver_KS< T, Device >::psi = nullptr

protected

Electronic wavefunctions.

◆ pw_wfc

template<typename T , typename Device = base_device::DEVICE_CPU>

ModulePW::PW_Basis_K* ModuleESolver::ESolver_KS< T, Device >::pw_wfc = nullptr

protected

PW for wave functions, only used in KSDFT, not in OFDFT.

◆ scf_ene_thr

template<typename T , typename Device = base_device::DEVICE_CPU>

double ModuleESolver::ESolver_KS< T, Device >::scf_ene_thr

protected

scf density threshold

◆ scf_thr

template<typename T , typename Device = base_device::DEVICE_CPU>

double ModuleESolver::ESolver_KS< T, Device >::scf_thr

protected

the threshold for diagonalization

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

/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_ks.h
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_ks.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ ESolver_KS()

◆ ~ESolver_KS()

Member Function Documentation

◆ after_all_runners()

◆ after_scf()

◆ before_all_runners()

charge mixing

◆ before_scf()

◆ hamilt2rho()

◆ hamilt2rho_single()

◆ iter_finish()

◆ iter_init()

◆ runner()

◆ update_pot()

Member Data Documentation

◆ basisname

◆ diag_ethr

◆ drho

◆ esolver_KS_ne

◆ hsolver_error

◆ maxniter

◆ niter

◆ oscillate_esolver

◆ p_chgmix

◆ p_hamilt

◆ ppcell

◆ psi

◆ pw_wfc

◆ scf_ene_thr

◆ scf_thr