#include <elecstate_lcao.h>

Inheritance diagram for elecstate::ElecStateLCAO< TK >:

Collaboration diagram for elecstate::ElecStateLCAO< TK >:

Public Member Functions
	ElecStateLCAO ()

	ElecStateLCAO (Charge chg_in, const K_Vectors klist_in, int nks_in, Gint_Gamma gint_gamma_in, Gint_k gint_k_in, ModulePW::PW_Basis rhopw_in, ModulePW::PW_Basis_Big bigpw_in)

virtual	~ElecStateLCAO ()

virtual void	psiToRho (const psi::Psi< TK > &psi) override

virtual void	cal_tau (const psi::Psi< TK > &psi) override

void	init_DM (const K_Vectors kv, const Parallel_Orbitals paraV, const int nspin)

DensityMatrix< TK, double > *	get_DM () const

double	get_spin_constrain_energy () override

void	psiToRho (const psi::Psi< std::complex< double > > &psi)

void	psiToRho (const psi::Psi< double > &psi)

double	get_spin_constrain_energy ()

double	get_spin_constrain_energy ()

void	cal_tau (const psi::Psi< std::complex< double > > &psi)

void	cal_tau (const psi::Psi< double > &psi)

Public Member Functions inherited from elecstate::ElecState
	ElecState ()

	ElecState (Charge charge_in, ModulePW::PW_Basis rhopw_in, ModulePW::PW_Basis_Big *bigpw_in)

virtual	~ElecState ()

void	init_ks (Charge chg_in, const K_Vectors klist_in, int nk_in, ModulePW::PW_Basis rhopw_in, const ModulePW::PW_Basis_Big bigpw_in)

virtual const double *	getRho (int spin) const

virtual void	cal_tau (const psi::Psi< std::complex< float > > &psi)

virtual void	getNewRho ()

void	init_nelec_spin ()

virtual void	print_psi (const psi::Psi< double > &psi_in, const int istep=-1)

virtual void	print_psi (const psi::Psi< std::complex< double > > &psi_in, const int istep=-1)

void	init_scf (const int istep, const UnitCell &ucell, const Parallel_Grid &pgrid, const ModuleBase::ComplexMatrix &strucfac, const bool numeric, ModuleSymmetry::Symmetry &symm, const void wfcpw=nullptr)
	Init rho_core, init rho, renormalize rho, init pot.

void	cal_bandgap ()
	calculate band gap

void	cal_bandgap_updw ()
	calculate spin up & down band gap

double	cal_delta_eband (const UnitCell &ucell) const
	calculate deband

double	cal_delta_escf () const
	calculate descf

void	cal_converged ()
	calculation if converged

void	cal_energies (const int type)
	calculate energies

void	set_exx (const double &Eexx)
	calculation if converged

void	set_exx (const std::complex< double > &Eexx)

double	get_hartree_energy ()

double	get_etot_efield ()

double	get_etot_gatefield ()

double	get_solvent_model_Ael ()

double	get_solvent_model_Acav ()

double	get_dftu_energy ()

double	get_local_pp_energy ()

Public Attributes
DensityMatrix< TK, double > *	DM = nullptr

Public Attributes inherited from elecstate::ElecState
std::vector< double >	nelec_spin

std::string	classname = "elecstate"

int	iter = 0
	scf iteration

double	omega = 0.0
	volume

Potential *	pot = nullptr
	pointer to potential

Charge *	charge = nullptr
	pointer to charge density

const K_Vectors *	klist = nullptr
	pointer to k points lists

const ModulePW::PW_Basis_Big *	bigpw = nullptr
	bigpw will be removed later

ModuleBase::matrix	vnew

bool	vnew_exist = false

fenergy	f_en
	energies contribute to the total free energy

efermi	eferm
	fermi energies

double	bandgap = 0.0
	bandgap = E_{lumo} - E_{homo}

double	bandgap_up = 0.0
	spin up bandgap

double	bandgap_dw = 0.0
	spin down bandgap

ModuleBase::matrix	ekb
	band energy at each k point, each band.

ModuleBase::matrix	wg
	occupation weight for each k-point and band

bool	skip_weights = false

Static Public Attributes
static int	out_wfc_lcao = 0

static bool	need_psi_grid = true

Protected Attributes
Gint_Gamma *	gint_gamma = nullptr

Gint_k *	gint_k = nullptr

Constructor & Destructor Documentation

◆ ElecStateLCAO() [1/2]

template<typename TK >

elecstate::ElecStateLCAO< TK >::ElecStateLCAO ( )

inline

◆ ElecStateLCAO() [2/2]

template<typename TK >

elecstate::ElecStateLCAO< TK >::ElecStateLCAO	(	Charge *	chg_in,
		const K_Vectors *	klist_in,
		int	nks_in,
		Gint_Gamma *	gint_gamma_in,
		Gint_k *	gint_k_in,
		ModulePW::PW_Basis *	rhopw_in,
		ModulePW::PW_Basis_Big *	bigpw_in
	)

inline

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◆ ~ElecStateLCAO()

template<typename TK >

virtual elecstate::ElecStateLCAO< TK >::~ElecStateLCAO ( )

inlinevirtual

Member Function Documentation

◆ cal_tau() [1/3]

void elecstate::ElecStateLCAO< double >::cal_tau ( const psi::Psi< double > & psi )

virtual

Reimplemented from elecstate::ElecState.

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◆ cal_tau() [2/3]

void elecstate::ElecStateLCAO< std::complex< double > >::cal_tau ( const psi::Psi< std::complex< double > > & psi )

virtual

Reimplemented from elecstate::ElecState.

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◆ cal_tau() [3/3]

template<typename TK >

virtual void elecstate::ElecStateLCAO< TK >::cal_tau ( const psi::Psi< TK > & psi )

overridevirtual

◆ get_DM()

template<typename TK >

DensityMatrix< TK, double > * elecstate::ElecStateLCAO< TK >::get_DM ( ) const

inline

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◆ get_spin_constrain_energy() [1/3]

double elecstate::ElecStateLCAO< double >::get_spin_constrain_energy ( )

virtual

Reimplemented from elecstate::ElecState.

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◆ get_spin_constrain_energy() [2/3]

double elecstate::ElecStateLCAO< std::complex< double > >::get_spin_constrain_energy ( )

virtual

Reimplemented from elecstate::ElecState.

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◆ get_spin_constrain_energy() [3/3]

template<typename TK >

double elecstate::ElecStateLCAO< TK >::get_spin_constrain_energy ( )

overridevirtual

Reimplemented from elecstate::ElecState.

◆ init_DM()

template<typename TK >

void elecstate::ElecStateLCAO< TK >::init_DM	(	const K_Vectors *	kv,
		const Parallel_Orbitals *	paraV,
		const int	nspin
	)

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◆ psiToRho() [1/3]

void elecstate::ElecStateLCAO< double >::psiToRho ( const psi::Psi< double > & psi )

virtual

Reimplemented from elecstate::ElecState.

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◆ psiToRho() [2/3]

void elecstate::ElecStateLCAO< std::complex< double > >::psiToRho ( const psi::Psi< std::complex< double > > & psi )

virtual

Reimplemented from elecstate::ElecState.

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◆ psiToRho() [3/3]

template<typename TK >

virtual void elecstate::ElecStateLCAO< TK >::psiToRho ( const psi::Psi< TK > & psi )

overridevirtual

Member Data Documentation

◆ DM

template<typename TK >

DensityMatrix<TK, double>* elecstate::ElecStateLCAO< TK >::DM = nullptr

◆ gint_gamma

template<typename TK >

Gint_Gamma* elecstate::ElecStateLCAO< TK >::gint_gamma = nullptr

protected

◆ gint_k

template<typename TK >

Gint_k* elecstate::ElecStateLCAO< TK >::gint_k = nullptr

protected

◆ need_psi_grid

template<typename TK >

bool elecstate::ElecStateLCAO< TK >::need_psi_grid = true

static

◆ out_wfc_lcao

template<typename TK >

int elecstate::ElecStateLCAO< TK >::out_wfc_lcao = 0

static

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

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_lcao.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_lcao.cpp

Public Member Functions

Public Attributes

Static Public Attributes

Protected Attributes

Constructor & Destructor Documentation

◆ ElecStateLCAO() [1/2]

◆ ElecStateLCAO() [2/2]

◆ ~ElecStateLCAO()

Member Function Documentation

◆ cal_tau() [1/3]

◆ cal_tau() [2/3]

◆ cal_tau() [3/3]

◆ get_DM()

◆ get_spin_constrain_energy() [1/3]

◆ get_spin_constrain_energy() [2/3]

◆ get_spin_constrain_energy() [3/3]

◆ init_DM()

◆ psiToRho() [1/3]

◆ psiToRho() [2/3]

◆ psiToRho() [3/3]

Member Data Documentation

◆ DM

◆ gint_gamma

◆ gint_k

◆ need_psi_grid

◆ out_wfc_lcao