#include <esolver_ks_lcaopw.h>

Inheritance diagram for ModuleESolver::ESolver_KS_LIP< T >:

Collaboration diagram for ModuleESolver::ESolver_KS_LIP< T >:

Public Member Functions
	ESolver_KS_LIP ()

	~ESolver_KS_LIP ()

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

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

virtual void	before_scf (UnitCell &ucell, const int istep) override
	Something to do before SCF iterations.

Public Member Functions inherited from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >
	ESolver_KS_PW ()

	~ESolver_KS_PW ()

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

Public Member Functions inherited from ModuleESolver::ESolver_KS< T, Device >
	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	iter_init (UnitCell &ucell, const int istep, const int iter) override
	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) override
	All the other interfaces except this one are the same as ESolver_KS_PW.

virtual void	allocate_hamilt (const UnitCell &ucell) override

virtual void	deallocate_hamilt () override

Protected Member Functions inherited from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >
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< T, Device >
void	hamilt2rho (UnitCell &ucell, const int istep, const int iter, const double ethr)

Protected Attributes
psi::Psi< T, base_device::DEVICE_CPU > *	psi_local = nullptr
	psi for all local NAOs

Protected Attributes inherited from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >
Setup_Psi_pw< T, base_device::DEVICE_CPU >	stp

VSep *	vsep_cell

base_device::DEVICE_CPU *	ctx

base_device::AbacusDevice_t	device

Protected Attributes inherited from ModuleESolver::ESolver_KS< T, Device >
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

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

Private Types
using	Real = typename GetTypeReal< T >::type

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >
Exx_Helper< T, base_device::DEVICE_CPU >	exx_helper

Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true

std::string	classname

Member Typedef Documentation

◆ Real

template<typename T >

using ModuleESolver::ESolver_KS_LIP< T >::Real = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

◆ ESolver_KS_LIP()

template<typename T >

ModuleESolver::ESolver_KS_LIP< T >::ESolver_KS_LIP ( )

◆ ~ESolver_KS_LIP()

template<typename T >

ModuleESolver::ESolver_KS_LIP< T >::~ESolver_KS_LIP ( )

Member Function Documentation

◆ after_all_runners()

template<typename T >

void ModuleESolver::ESolver_KS_LIP< T >::after_all_runners ( UnitCell & ucell )

overridevirtual

perform post processing calculations

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Here is the call graph for this function:

◆ allocate_hamilt()

template<typename T >

void ModuleESolver::ESolver_KS_LIP< T >::allocate_hamilt ( const UnitCell & ucell )

overrideprotectedvirtual

Reimplemented from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

Here is the call graph for this function:

◆ before_all_runners()

template<typename T >

void ModuleESolver::ESolver_KS_LIP< T >::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 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

read pseudopotentials

Reimplemented from ModuleESolver::ESolver_KS< T, Device >.

Here is the call graph for this function:

◆ before_scf()

template<typename T >

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

overridevirtual

Something to do before SCF iterations.

Reimplemented from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

Here is the call graph for this function:

◆ deallocate_hamilt()

template<typename T >

void ModuleESolver::ESolver_KS_LIP< T >::deallocate_hamilt ( )

overrideprotectedvirtual

Reimplemented from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

◆ hamilt2rho_single()

template<typename T >

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

overrideprotectedvirtual

All the other interfaces except this one are the same as ESolver_KS_PW.

Reimplemented from ModuleESolver::ESolver_KS_PW< T, base_device::DEVICE_CPU >.

Here is the call graph for this function:

◆ iter_finish()

template<typename T >

void ModuleESolver::ESolver_KS_LIP< T >::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_PW< T, base_device::DEVICE_CPU >.

Here is the call graph for this function:

◆ iter_init()

template<typename T >

void ModuleESolver::ESolver_KS_LIP< T >::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_PW< T, base_device::DEVICE_CPU >.

Here is the call graph for this function:

Member Data Documentation

◆ psi_local

template<typename T >

psi::Psi<T, base_device::DEVICE_CPU>* ModuleESolver::ESolver_KS_LIP< T >::psi_local = nullptr

protected

psi for all local NAOs

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

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

Public Member Functions

Protected Member Functions

Protected Attributes

Private Types

Additional Inherited Members

Member Typedef Documentation

◆ Real

Constructor & Destructor Documentation

◆ ESolver_KS_LIP()

◆ ~ESolver_KS_LIP()

Member Function Documentation

◆ after_all_runners()

◆ allocate_hamilt()

◆ before_all_runners()

◆ before_scf()

◆ deallocate_hamilt()

◆ hamilt2rho_single()

◆ iter_finish()

◆ iter_init()

Member Data Documentation

◆ psi_local