elecstate::ElecStateLCAO< TK > Class Template Reference

#include <elecstate_lcao.h>

Inheritance diagram for elecstate::ElecStateLCAO< TK >:

Collaboration diagram for elecstate::ElecStateLCAO< TK >:

Public Member Functions
	ElecStateLCAO ()
	ElecStateLCAO (Charge *chr_in, const K_Vectors *klist_in, int nks_in, ModulePW::PW_Basis *rhopw_in, ModulePW::PW_Basis_Big *bigpw_in)
virtual	~ElecStateLCAO ()
double	get_spin_constrain_energy () override
void	dm2rho (std::vector< TK * > pexsi_DM, std::vector< TK * > pexsi_EDM, DensityMatrix< TK, double > *dm)
	calculate electronic charge density from pointers of density matrix calculated by pexsi
double	get_spin_constrain_energy ()
double	get_spin_constrain_energy ()
void	dm2rho (std::vector< double * > pexsi_DM, std::vector< double * > pexsi_EDM, DensityMatrix< double, double > *dm)
void	dm2rho (std::vector< std::complex< double > * > pexsi_DM, std::vector< std::complex< double > * > pexsi_EDM, DensityMatrix< std::complex< double >, double > *dm)
Public Member Functions inherited from elecstate::ElecState
	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 ()
double	get_dftu_energy ()
double	get_local_pp_energy ()

Static Public Attributes
static int	out_wfc_lcao = 0
static bool	need_psi_grid = true

Additional Inherited Members
Public Attributes inherited from elecstate::ElecState
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

ElecStateLCAO() [1/2]

template<typename TK >

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

inline

ElecStateLCAO() [2/2]

template<typename TK >

elecstate::ElecStateLCAO< TK >::ElecStateLCAO ( Charge *  chr_in, const K_Vectors *  klist_in, int  nks_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

dm2rho() [1/3]

void elecstate::ElecStateLCAO< double >::dm2rho	(	std::vector< double * >	pexsi_DM,
		std::vector< double * >	pexsi_EDM,
		DensityMatrix< double, double > *	dm
	)

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dm2rho() [2/3]

void elecstate::ElecStateLCAO< std::complex< double > >::dm2rho	(	std::vector< std::complex< double > * >	pexsi_DM,
		std::vector< std::complex< double > * >	pexsi_EDM,
		DensityMatrix< std::complex< double >, double > *	dm
	)

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dm2rho() [3/3]

template<typename TK >

void elecstate::ElecStateLCAO< TK >::dm2rho	(	std::vector< TK * >	pexsi_DM,
		std::vector< TK * >	pexsi_EDM,
		DensityMatrix< TK, double > *	dm
	)

calculate electronic charge density from pointers of density matrix calculated by pexsi

Parameters

pexsi_DM	pointers of density matrix (DMK) calculated by pexsi
pexsi_EDM	pointers of energy-weighed density matrix (EDMK) calculated by pexsi, needed by MD, will be stored in DensityMatrix::pexsi_EDM

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.

Member Data Documentation

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

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

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