elecstate::ElecState Class Reference

#include <elecstate.h>

Inheritance diagram for elecstate::ElecState:

Collaboration diagram for elecstate::ElecState:

Public Member Functions
	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	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
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

Constructor & Destructor Documentation

ElecState() [1/2]

elecstate::ElecState::ElecState ( )

inline

ElecState() [2/2]

elecstate::ElecState::ElecState ( Charge *  charge_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

Reimplemented in elecstate::ElecStateLCAO< TK >.

cal_tau() [2/3]

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

inlinevirtual

Reimplemented in elecstate::ElecStateLCAO< TK >.

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 *	chg_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

Reimplemented in elecstate::ElecStateLCAO< TK >.

psiToRho() [2/2]

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

inlinevirtual

Reimplemented in elecstate::ElecStateLCAO< TK >.

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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

omega

double elecstate::ElecState::omega = 0.0

volume

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

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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
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/read_wfc_nao_test.cpp