#include <esolver_double_xc.h>

Inheritance diagram for ModuleESolver::ESolver_DoubleXC< TK, TR >:

Collaboration diagram for ModuleESolver::ESolver_DoubleXC< TK, TR >:

Public Member Functions
	ESolver_DoubleXC ()

	~ESolver_DoubleXC ()

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

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

Public Member Functions inherited from ModuleESolver::ESolver_KS_LCAO< TK, TR >
	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
	calcualte stress of given cell

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

const Record_adj &	get_RA () const

const Grid_Driver &	get_gd () const

const Parallel_Orbitals &	get_pv () const

const std::unique_ptr< ModuleGint::GintInfo > &	get_gint_info () const

const TwoCenterBundle &	get_two_center_bundle () const

const rdmft::RDMFT< TK, TR > &	get_rdmft_solver () const

const LCAO_Orbitals &	get_orb () const

const ModuleBase::matrix &	get_scs () const

const Setup_DeePKS< TK > &	get_deepks () const

const Exx_NAO< TK > &	get_exx_nao () const

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 ()

virtual	~ESolver_FP ()

Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()

virtual	~ESolver ()

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

void	iter_finish (UnitCell &ucell, const int istep, int &iter, bool &conv_esolver) override
	Something to do after hamilt2rho function in each iter loop.

Protected Member Functions inherited from ModuleESolver::ESolver_KS_LCAO< TK, TR >
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	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
hamilt::Hamilt< TK > *	p_hamilt_base = nullptr
	Hamiltonian.

psi::Psi< TK > *	psi_base = nullptr
	Electronic wavefunctions.

elecstate::ElecState *	pelec_base = nullptr
	Electronic states.

LCAO_domain::Setup_DM< TK >	dmat_base
	Density Matrix, mohan add 2025-11-03.

Charge	chr_base
	Electorn charge density.

Protected Attributes inherited from ModuleESolver::ESolver_KS_LCAO< TK, TR >
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.

std::unique_ptr< ModuleGint::GintInfo >	gint_info_
	GintInfo: used to store some basic infomation about module_gint.

LCAO_Orbitals	orb_
	NAO: store related information.

TwoCenterBundle	two_center_bundle_
	NAO orbitals: two-center integrations.

LCAO_domain::Setup_DM< TK >	dmat
	Add density matrix class, mohan add 2025-10-30.

Setup_DeePKS< TK >	deepks

Exx_NAO< TK >	exx_nao

rdmft::RDMFT< TK, TR >	rdmft_solver
	For RDMFT calculations, added by jghan, 2024-03-16.

ModuleBase::matrix	scs

bool	have_force = false

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.

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

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

bool	scf_nmax_flag

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_DoubleXC()

template<typename TK , typename TR >

ModuleESolver::ESolver_DoubleXC< TK, TR >::ESolver_DoubleXC ( )

◆ ~ESolver_DoubleXC()

template<typename TK , typename TR >

ModuleESolver::ESolver_DoubleXC< TK, TR >::~ESolver_DoubleXC ( )

Member Function Documentation

◆ before_all_runners()

template<typename TK , typename TR >

void ModuleESolver::ESolver_DoubleXC< TK, TR >::before_all_runners	(	UnitCell &	ucell,
		const Input_para &	inp
	)

overridevirtual

Initialize of the first-principels energy solver.

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_KS< TK >.

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◆ before_scf()

template<typename TK , typename TR >

void ModuleESolver::ESolver_DoubleXC< TK, TR >::before_scf	(	UnitCell &	ucell,
		const int	istep
	)

overrideprotectedvirtual

Something to do before SCF iterations.

calculate D2 or D3 vdW

calculate ewald energy

Reimplemented from ModuleESolver::ESolver_KS_LCAO< TK, TR >.

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◆ cal_force()

template<typename TK , typename TR >

void ModuleESolver::ESolver_DoubleXC< 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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◆ iter_finish()

template<typename TK , typename TR >

void ModuleESolver::ESolver_DoubleXC< 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_LCAO< TK, TR >.

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Member Data Documentation

◆ chr_base

template<typename TK , typename TR >

Charge ModuleESolver::ESolver_DoubleXC< TK, TR >::chr_base

protected

Electorn charge density.

◆ dmat_base

template<typename TK , typename TR >

LCAO_domain::Setup_DM<TK> ModuleESolver::ESolver_DoubleXC< TK, TR >::dmat_base

protected

Density Matrix, mohan add 2025-11-03.

◆ p_hamilt_base

template<typename TK , typename TR >

hamilt::Hamilt<TK>* ModuleESolver::ESolver_DoubleXC< TK, TR >::p_hamilt_base = nullptr

protected

Hamiltonian.

◆ pelec_base

template<typename TK , typename TR >

elecstate::ElecState* ModuleESolver::ESolver_DoubleXC< TK, TR >::pelec_base = nullptr

protected

Electronic states.

◆ psi_base

template<typename TK , typename TR >

psi::Psi<TK>* ModuleESolver::ESolver_DoubleXC< TK, TR >::psi_base = nullptr

protected

Electronic wavefunctions.

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

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ ESolver_DoubleXC()

◆ ~ESolver_DoubleXC()

Member Function Documentation

◆ before_all_runners()

◆ before_scf()

◆ cal_force()

◆ iter_finish()

Member Data Documentation

◆ chr_base

◆ dmat_base

◆ p_hamilt_base

◆ pelec_base

◆ psi_base