#include <elecstate.h>

Inheritance diagram for elecstate::ElecState:

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Public Member Functions
	ElecState ()

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

virtual	~ElecState ()

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

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

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

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

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 ()

virtual double	get_spin_constrain_energy ()

double	get_dftu_energy ()

double	get_local_pp_energy ()

Public Attributes
std::vector< double >	nelec_spin

std::string	classname = "elecstate"

int	iter = 0
	scf iteration

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

Constructor & Destructor Documentation

◆ ElecState() [1/2]

elecstate::ElecState::ElecState ( )

inline

◆ ElecState() [2/2]

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

inline

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◆ ~ElecState()

virtual elecstate::ElecState::~ElecState ( )

inlinevirtual

Member Function Documentation

◆ cal_bandgap()

void elecstate::ElecState::cal_bandgap ( )

calculate band gap

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◆ cal_bandgap_updw()

void elecstate::ElecState::cal_bandgap_updw ( )

calculate spin up & down band gap

Todo:: add isk[ik] so as to discriminate different spins

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◆ cal_converged()

void elecstate::ElecState::cal_converged ( )

calculation if converged

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◆ cal_delta_eband()

double elecstate::ElecState::cal_delta_eband ( const UnitCell & ucell ) const

calculate deband

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◆ cal_delta_escf()

double elecstate::ElecState::cal_delta_escf ( ) const

calculate descf

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◆ cal_energies()

void elecstate::ElecState::cal_energies ( const int type )

calculate energies

Parameters

type	1 means Harris-Foulkes functinoal;
type	2 means Kohn-Sham functional;

Hartree energy

energy from E-field

energy from gate-field

energy from implicit solvation model

spin constrained energy

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◆ cal_tau() [1/3]

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

inlinevirtual

◆ cal_tau() [2/3]

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

inlinevirtual

◆ cal_tau() [3/3]

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

inlinevirtual

◆ get_dftu_energy()

double elecstate::ElecState::get_dftu_energy ( )

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◆ get_etot_efield()

double elecstate::ElecState::get_etot_efield ( )

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◆ get_etot_gatefield()

double elecstate::ElecState::get_etot_gatefield ( )

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◆ get_hartree_energy()

double elecstate::ElecState::get_hartree_energy ( )

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◆ get_local_pp_energy()

double elecstate::ElecState::get_local_pp_energy ( )

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◆ get_solvent_model_Acav()

double elecstate::ElecState::get_solvent_model_Acav ( )

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◆ get_solvent_model_Ael()

double elecstate::ElecState::get_solvent_model_Ael ( )

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◆ get_spin_constrain_energy()

virtual double elecstate::ElecState::get_spin_constrain_energy ( )

inlinevirtual

Reimplemented in elecstate::ElecStateLCAO< TK >, elecstate::ElecStateLCAO< TK >, and elecstate::ElecStateLCAO< TK >.

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◆ getNewRho()

virtual void elecstate::ElecState::getNewRho ( )

inlinevirtual

◆ getRho()

const double * elecstate::ElecState::getRho ( int spin ) const

virtual

◆ init_ks()

void elecstate::ElecState::init_ks	(	Charge *	chr_in,
		const K_Vectors *	klist_in,
		int	nk_in,
		ModulePW::PW_Basis *	rhopw_in,
		const ModulePW::PW_Basis_Big *	bigpw_in
	)

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◆ init_nelec_spin()

void elecstate::ElecState::init_nelec_spin ( )

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◆ init_scf()

void elecstate::ElecState::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.

Parameters

istep	i-th step
ucell	unit cell
strucfac	structure factor
symm	symmetry
wfcpw	PW basis for wave function if needed

core correction potential.

other effective potentials need charge density,

renormalize the charge density

initialize the potential

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◆ print_psi() [1/2]

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

inlinevirtual

◆ print_psi() [2/2]

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

inlinevirtual

◆ psiToRho() [1/2]

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

inlinevirtual

◆ psiToRho() [2/2]

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

inlinevirtual

◆ set_exx() [1/2]

void elecstate::ElecState::set_exx ( const double & Eexx )

calculation if converged

Date: Peize Lin add 2016-12-03

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◆ set_exx() [2/2]

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

Member Data Documentation

◆ bandgap

double elecstate::ElecState::bandgap = 0.0

bandgap = E_{lumo} - E_{homo}

◆ bandgap_dw

double elecstate::ElecState::bandgap_dw = 0.0

spin down bandgap

◆ bandgap_up

double elecstate::ElecState::bandgap_up = 0.0

spin up bandgap

◆ bigpw

const ModulePW::PW_Basis_Big* elecstate::ElecState::bigpw = nullptr

bigpw will be removed later

◆ charge

Charge* elecstate::ElecState::charge = nullptr

pointer to charge density

◆ classname

std::string elecstate::ElecState::classname = "elecstate"

◆ eferm

Efermi elecstate::ElecState::eferm

fermi energies

◆ ekb

ModuleBase::matrix elecstate::ElecState::ekb

band energy at each k point, each band.

◆ f_en

fenergy elecstate::ElecState::f_en

energies contribute to the total free energy

◆ iter

int elecstate::ElecState::iter = 0

scf iteration

◆ klist

const K_Vectors* elecstate::ElecState::klist = nullptr

pointer to k points lists

◆ nelec_spin

std::vector<double> elecstate::ElecState::nelec_spin

◆ pot

Potential* elecstate::ElecState::pot = nullptr

pointer to potential

◆ skip_weights

bool elecstate::ElecState::skip_weights = false

◆ vnew

ModuleBase::matrix elecstate::ElecState::vnew

◆ vnew_exist

bool elecstate::ElecState::vnew_exist = false

◆ wg

ModuleBase::matrix elecstate::ElecState::wg

occupation weight for each k-point and band

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

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_energy.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_energy_terms.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_exx.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_energy_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/hsolver_supplementary_mock.h

Public Member Functions

Public Attributes

Constructor & Destructor Documentation

◆ ElecState() [1/2]

◆ ElecState() [2/2]

◆ ~ElecState()

Member Function Documentation

◆ cal_bandgap()

◆ cal_bandgap_updw()

◆ cal_converged()

◆ cal_delta_eband()

◆ cal_delta_escf()

◆ cal_energies()

◆ cal_tau() [1/3]

◆ cal_tau() [2/3]

◆ cal_tau() [3/3]

◆ get_dftu_energy()

◆ get_etot_efield()

◆ get_etot_gatefield()

◆ get_hartree_energy()

◆ get_local_pp_energy()

◆ get_solvent_model_Acav()

◆ get_solvent_model_Ael()

◆ get_spin_constrain_energy()

◆ getNewRho()

◆ getRho()

◆ init_ks()

◆ init_nelec_spin()

◆ init_scf()

◆ print_psi() [1/2]

◆ print_psi() [2/2]

◆ psiToRho() [1/2]

◆ psiToRho() [2/2]

◆ set_exx() [1/2]

◆ set_exx() [2/2]

Member Data Documentation

◆ bandgap

◆ bandgap_dw

◆ bandgap_up

◆ bigpw

◆ charge

◆ classname

◆ eferm

◆ ekb

◆ f_en

◆ iter

◆ klist

◆ nelec_spin

◆ pot

◆ skip_weights

◆ vnew

◆ vnew_exist

◆ wg