#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

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

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 ()
	Constructor.

virtual	~ESolver_FP ()
	Deconstructor.

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

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.

Gint_k	GK
	Grid integration: used for k-point-dependent algorithm.

Gint_Gamma	GG
	Grid integration: used for gamma only algorithms.

Grid_Technique	GridT
	Grid integration: used to store some basic information.

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.

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

LCAO_Deepks< TK >	ld

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

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

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.

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

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 >.

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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.

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◆ 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

the 7th function of ESolver_KS_LCAO: cal_stress mohan add 2024-05-11

Implements ModuleESolver::ESolver.

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◆ 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

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

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_KS_LCAO_TDDFT< TR, Device >.

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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.

update the potentials by using new electron charge density

compute the correction energy for metals

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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◆ update_pot()

template<typename TK , typename TR >

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

overrideprotectedvirtual

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

Reimplemented from ModuleESolver::ESolver_KS< TK >.

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

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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

◆ gd

template<typename TK , typename TR >

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

protected

Store information about Adjacent Atoms.

◆ GG

template<typename TK , typename TR >

Gint_Gamma ModuleESolver::ESolver_KS_LCAO< TK, TR >::GG

protected

Grid integration: used for gamma only algorithms.

◆ 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.

◆ GK

template<typename TK , typename TR >

Gint_k ModuleESolver::ESolver_KS_LCAO< TK, TR >::GK

protected

Grid integration: used for k-point-dependent algorithm.

◆ GridT

template<typename TK , typename TR >

Grid_Technique ModuleESolver::ESolver_KS_LCAO< TK, TR >::GridT

protected

Grid integration: used to store some basic information.

◆ have_force

template<typename TK , typename TR >

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

protected

◆ ld

template<typename TK , typename TR >

LCAO_Deepks<TK> ModuleESolver::ESolver_KS_LCAO< TK, TR >::ld

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_after_scf.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/lcao_before_scf.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()

charge mixing

◆ before_scf()

◆ cal_energy()

◆ cal_force()

◆ cal_stress()

◆ hamilt2rho_single()

◆ iter_finish()

◆ iter_init()

◆ others()

◆ update_pot()

Friends And Related Symbol Documentation

◆ LR::ESolver_LR< double, double >

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

Member Data Documentation

◆ gd

◆ GG

◆ gint_info_

◆ GK

◆ GridT

◆ have_force

◆ ld

◆ orb_

◆ pv

◆ RA

◆ rdmft_solver

◆ scs

◆ two_center_bundle_