#include <esolver_ks_pw.h>

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

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

Public Member Functions
	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 ()

Public Attributes
Exx_Helper< T, Device >	exx_helper

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

std::string	classname

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	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

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

virtual void	allocate_hamilt (const UnitCell &ucell)

virtual void	deallocate_hamilt ()

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
Setup_Psi_pw< T, Device >	stp

VSep *	vsep_cell = nullptr

Device *	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

Member Typedef Documentation

◆ Real

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

using ModuleESolver::ESolver_KS_PW< T, Device >::Real = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

◆ ESolver_KS_PW()

template<typename T , typename Device >

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

◆ ~ESolver_KS_PW()

template<typename T , typename Device >

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

Member Function Documentation

◆ after_all_runners()

template<typename T , typename Device >

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

overridevirtual

perform post processing calculations

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

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ after_scf()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< 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_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ allocate_hamilt()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::allocate_hamilt ( const UnitCell & ucell )

protectedvirtual

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >.

◆ before_all_runners()

template<typename T , typename Device >

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

overridevirtual

Initialize of the first-principels energy solver.

Call before_all_runners() of ESolver_KS

setup and allocation for pelec, charge density, potentials, etc.

Initialize exx pw

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 >.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ before_scf()

template<typename T , typename Device >

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

overrideprotectedvirtual

Something to do before SCF iterations.

Call before_scf() of ESolver_KS

Init variables (once the cell has changed)

Init Hamiltonian (cell changed) Operators in HamiltPW should be reallocated once cell changed delete Hamilt if not first scf

Allocate HamiltPW

Setup potentials (local, non-local, sc, +U, DFT-1/2)

Exx calculations

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

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ cal_energy()

template<typename T , typename Device >

double ModuleESolver::ESolver_KS_PW< T, Device >::cal_energy ( )

overridevirtual

calculate total energy of a given system

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

◆ cal_force()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::cal_force	(	UnitCell &	ucell,
		ModuleBase::matrix &	force
	)

overridevirtual

calcualte forces for the atoms in the given cell

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ cal_stress()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::cal_stress	(	UnitCell &	ucell,
		ModuleBase::matrix &	stress
	)

overridevirtual

calcualte stress of given cell

Implements ModuleESolver::ESolver.

Reimplemented in ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ deallocate_hamilt()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::deallocate_hamilt ( )

protectedvirtual

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >.

◆ hamilt2rho_single()

template<typename T , typename Device >

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

overrideprotectedvirtual

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

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ iter_finish()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< 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_KS< T, Device >.

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >, and ModuleESolver::ESolver_SDFT_PW< T, Device >.

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◆ iter_init()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::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< T, Device >.

Reimplemented in ModuleESolver::ESolver_KS_LIP< T >.

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◆ others()

template<typename T , typename Device >

void ModuleESolver::ESolver_KS_PW< T, Device >::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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Member Data Documentation

◆ ctx

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

Device* ModuleESolver::ESolver_KS_PW< T, Device >::ctx = {}

protected

◆ device

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

base_device::AbacusDevice_t ModuleESolver::ESolver_KS_PW< T, Device >::device = {}

protected

◆ exx_helper

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

Exx_Helper<T, Device> ModuleESolver::ESolver_KS_PW< T, Device >::exx_helper

◆ stp

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

Setup_Psi_pw<T, Device> ModuleESolver::ESolver_KS_PW< T, Device >::stp

protected

◆ vsep_cell

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

VSep* ModuleESolver::ESolver_KS_PW< T, Device >::vsep_cell = nullptr

protected

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

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

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Private Types

Member Typedef Documentation

◆ Real

Constructor & Destructor Documentation

◆ ESolver_KS_PW()

◆ ~ESolver_KS_PW()

Member Function Documentation

◆ after_all_runners()

◆ after_scf()

◆ allocate_hamilt()

◆ before_all_runners()

◆ before_scf()

◆ cal_energy()

◆ cal_force()

◆ cal_stress()

◆ deallocate_hamilt()

◆ hamilt2rho_single()

◆ iter_finish()

◆ iter_init()

◆ others()

Member Data Documentation

◆ ctx

◆ device

◆ exx_helper

◆ stp

◆ vsep_cell