#include <elecstate_pw_sdft.h>

Inheritance diagram for elecstate::ElecStatePW_SDFT< T, Device >:

Collaboration diagram for elecstate::ElecStatePW_SDFT< T, Device >:

Public Member Functions
	ElecStatePW_SDFT (ModulePW::PW_Basis_K wfc_basis_in, Charge chg_in, K_Vectors pkv_in, UnitCell ucell_in, pseudopot_cell_vnl ppcell_in, ModulePW::PW_Basis rhodpw_in, ModulePW::PW_Basis rhopw_in, ModulePW::PW_Basis_Big bigpw_in)

virtual void	psiToRho (const psi::Psi< T, Device > &psi) override
	interface for HSolver to calculate rho from Psi

Public Member Functions inherited from elecstate::ElecStatePW< T, Device >
	ElecStatePW (ModulePW::PW_Basis_K wfc_basis_in, Charge chg_in, K_Vectors pkv_in, UnitCell ucell_in, pseudopot_cell_vnl ppcell_in, ModulePW::PW_Basis rhodpw_in, ModulePW::PW_Basis rhopw_in, ModulePW::PW_Basis_Big bigpw_in)

	~ElecStatePW ()

virtual void	cal_tau (const psi::Psi< T, Device > &psi)

void	cal_becsum (const psi::Psi< T, Device > &psi)
	calculate becsum for uspp

void	init_rho_data ()
	init rho_data and kin_r_data

void	init_rho_data ()

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	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 ()

Private Types
using	Real = typename GetTypeReal< T >::type

using	setmem_var_op = base_device::memory::set_memory_op< Real, Device >

using	castmem_var_d2h_op = base_device::memory::cast_memory_op< double, Real, base_device::DEVICE_CPU, Device >

Additional Inherited Members
Public Attributes inherited from elecstate::ElecStatePW< T, Device >
Real *	becsum

Real **	rho

T **	rhog

Real **	kin_r

ModulePW::PW_Basis_K *	basis

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

Protected Member Functions inherited from elecstate::ElecStatePW< T, Device >
void	updateRhoK (const psi::Psi< T, Device > &psi)

void	parallelK ()
	sum over all pools for rho and ebands

void	rhoBandK (const psi::Psi< T, Device > &psi)
	calcualte rho for each k

void	add_usrho (const psi::Psi< T, Device > &psi)
	add to the charge density in reciprocal space the part which is due to the US augmentation.

void	addusdens_g (const Real becsum, T *rhog)

Protected Attributes inherited from elecstate::ElecStatePW< T, Device >
ModulePW::PW_Basis *	rhopw_smooth

UnitCell *	ucell

const pseudopot_cell_vnl *	ppcell

Device *	ctx

bool	init_rho

T *	vkb

Real *	rho_data

T *	rhog_data

Real *	kin_r_data

T *	wfcr

T *	wfcr_another_spin