#include <elecstate_pw.h>

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

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

Public Member Functions
	ElecStatePW (ModulePW::PW_Basis_K wfc_basis_in, Charge chr_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	psiToRho (const psi::Psi< T, Device > &psi)
	interface for HSolver to calculate rho from Psi

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 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
Real *	becsum = nullptr

Real **	rho = nullptr

T **	rhog = nullptr

Real **	kin_r = nullptr

ModulePW::PW_Basis_K *	basis = nullptr

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

Protected Member Functions
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
ModulePW::PW_Basis *	rhopw_smooth = nullptr

UnitCell *	ucell = nullptr

const pseudopot_cell_vnl *	ppcell = nullptr

Device *	ctx = {}

bool	init_rho = false

T *	vkb = nullptr

Real *	rho_data = nullptr

T *	rhog_data = nullptr

Real *	kin_r_data = nullptr

T *	wfcr = nullptr

T *	wfcr_another_spin = nullptr

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

using	meta_op = hamilt::meta_pw_op< Real, Device >

using	elecstate_pw_op = elecstate::elecstate_pw_op< Real, Device >

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

using	resmem_var_op = base_device::memory::resize_memory_op< Real, Device >

using	delmem_var_op = base_device::memory::delete_memory_op< Real, Device >

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

using	setmem_complex_op = base_device::memory::set_memory_op< T, Device >

using	resmem_complex_op = base_device::memory::resize_memory_op< T, Device >

using	delmem_complex_op = base_device::memory::delete_memory_op< T, Device >

using	gemv_op = ModuleBase::gemv_op< T, Device >

using	gemm_op = ModuleBase::gemm_op< T, Device >

Member Typedef Documentation

◆ castmem_var_d2h_op

template<typename T , typename Device = base_device::DEVICE_CPU>

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

private

◆ delmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::delmem_complex_op = base_device::memory::delete_memory_op<T, Device>

private

◆ delmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::delmem_var_op = base_device::memory::delete_memory_op<Real, Device>

private

◆ elecstate_pw_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::elecstate_pw_op = elecstate::elecstate_pw_op<Real, Device>

private

◆ gemm_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::gemm_op = ModuleBase::gemm_op<T, Device>

private

◆ gemv_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::gemv_op = ModuleBase::gemv_op<T, Device>

private

◆ meta_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::meta_op = hamilt::meta_pw_op<Real, Device>

private

◆ Real

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::Real = typename GetTypeReal<T>::type

private

◆ resmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::resmem_complex_op = base_device::memory::resize_memory_op<T, Device>

private

◆ resmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::resmem_var_op = base_device::memory::resize_memory_op<Real, Device>

private

◆ setmem_complex_op

template<typename T , typename Device = base_device::DEVICE_CPU>

using elecstate::ElecStatePW< T, Device >::setmem_complex_op = base_device::memory::set_memory_op<T, Device>

private

◆ setmem_var_op

template<typename T , typename Device = base_device::DEVICE_CPU>

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

private

Constructor & Destructor Documentation

◆ ElecStatePW()

template<typename T , typename Device >

elecstate::ElecStatePW< T, Device >::ElecStatePW	(	ModulePW::PW_Basis_K *	wfc_basis_in,
		Charge *	chr_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()

template<typename T , typename Device >

elecstate::ElecStatePW< T, Device >::~ElecStatePW ( )

Member Function Documentation

◆ add_usrho()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::add_usrho ( const psi::Psi< T, Device > & psi )

protected

add to the charge density in reciprocal space the part which is due to the US augmentation.

◆ addusdens_g()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::addusdens_g	(	const Real *	becsum,
		T **	rhog
	)

protected

Non-local pseudopotentials \sum_lm Q_lm(r) \sum_i <psi_i|beta_l><beta_m|psi_i> w_i

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◆ cal_becsum()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::cal_becsum ( const psi::Psi< T, Device > & psi )

calculate becsum for uspp

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◆ cal_tau()

template<typename T , typename Device >

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

virtual

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◆ init_rho_data() [1/2]

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::init_rho_data ( )

init rho_data and kin_r_data

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◆ init_rho_data() [2/2]

void elecstate::ElecStatePW< std::complex< double >, base_device::DEVICE_CPU >::init_rho_data ( )

◆ parallelK()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::parallelK ( )

protected

sum over all pools for rho and ebands

◆ psiToRho()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::psiToRho ( const psi::Psi< T, Device > & psi )

virtual

interface for HSolver to calculate rho from Psi

Reimplemented in elecstate::ElecStatePW_SDFT< T, Device >.

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◆ rhoBandK()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::rhoBandK ( const psi::Psi< T, Device > & psi )

protected

calcualte rho for each k

only occupied band should be calculated. be care of when smearing_sigma is large, wg would less than 0

only occupied band should be calculated.

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◆ updateRhoK()

template<typename T , typename Device >

void elecstate::ElecStatePW< T, Device >::updateRhoK ( const psi::Psi< T, Device > & psi )

protected

calculate electronic charge density on grid points or density matrix in real space the consequence charge density rho saved into rho_out, preparing for charge mixing.

Member Data Documentation

◆ basis

template<typename T , typename Device = base_device::DEVICE_CPU>

ModulePW::PW_Basis_K* elecstate::ElecStatePW< T, Device >::basis = nullptr

◆ becsum

template<typename T , typename Device = base_device::DEVICE_CPU>

Real* elecstate::ElecStatePW< T, Device >::becsum = nullptr

◆ ctx

template<typename T , typename Device = base_device::DEVICE_CPU>

Device* elecstate::ElecStatePW< T, Device >::ctx = {}

protected

◆ init_rho

template<typename T , typename Device = base_device::DEVICE_CPU>

bool elecstate::ElecStatePW< T, Device >::init_rho = false

protected

◆ kin_r

template<typename T , typename Device = base_device::DEVICE_CPU>

Real** elecstate::ElecStatePW< T, Device >::kin_r = nullptr

◆ kin_r_data

template<typename T , typename Device = base_device::DEVICE_CPU>

Real* elecstate::ElecStatePW< T, Device >::kin_r_data = nullptr

protected

◆ ppcell

template<typename T , typename Device = base_device::DEVICE_CPU>

const pseudopot_cell_vnl* elecstate::ElecStatePW< T, Device >::ppcell = nullptr

protected

◆ rho

template<typename T , typename Device = base_device::DEVICE_CPU>

Real** elecstate::ElecStatePW< T, Device >::rho = nullptr

◆ rho_data

template<typename T , typename Device = base_device::DEVICE_CPU>

Real* elecstate::ElecStatePW< T, Device >::rho_data = nullptr

protected

◆ rhog

template<typename T , typename Device = base_device::DEVICE_CPU>

T** elecstate::ElecStatePW< T, Device >::rhog = nullptr

◆ rhog_data

template<typename T , typename Device = base_device::DEVICE_CPU>

T* elecstate::ElecStatePW< T, Device >::rhog_data = nullptr

protected

◆ rhopw_smooth

template<typename T , typename Device = base_device::DEVICE_CPU>

ModulePW::PW_Basis* elecstate::ElecStatePW< T, Device >::rhopw_smooth = nullptr

protected

◆ ucell

template<typename T , typename Device = base_device::DEVICE_CPU>

UnitCell* elecstate::ElecStatePW< T, Device >::ucell = nullptr

protected

◆ vkb

template<typename T , typename Device = base_device::DEVICE_CPU>

T* elecstate::ElecStatePW< T, Device >::vkb = nullptr

mutableprotected

◆ wfcr

template<typename T , typename Device = base_device::DEVICE_CPU>

T* elecstate::ElecStatePW< T, Device >::wfcr = nullptr

protected

◆ wfcr_another_spin

template<typename T , typename Device = base_device::DEVICE_CPU>

T* elecstate::ElecStatePW< T, Device >::wfcr_another_spin = nullptr

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/elecstate_pw_cal_tau.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/hsolver_supplementary_mock.h

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Private Types

Member Typedef Documentation

◆ castmem_var_d2h_op

◆ delmem_complex_op

◆ delmem_var_op

◆ elecstate_pw_op

◆ gemm_op

◆ gemv_op

◆ meta_op

◆ Real

◆ resmem_complex_op

◆ resmem_var_op

◆ setmem_complex_op

◆ setmem_var_op

Constructor & Destructor Documentation

◆ ElecStatePW()

◆ ~ElecStatePW()

Member Function Documentation

◆ add_usrho()

◆ addusdens_g()

◆ cal_becsum()

◆ cal_tau()

◆ init_rho_data() [1/2]

◆ init_rho_data() [2/2]

◆ parallelK()

◆ psiToRho()

◆ rhoBandK()

◆ updateRhoK()

Member Data Documentation

◆ basis

◆ becsum

◆ ctx

◆ init_rho

◆ kin_r

◆ kin_r_data

◆ ppcell

◆ rho

◆ rho_data

◆ rhog

◆ rhog_data

◆ rhopw_smooth

◆ ucell

◆ vkb

◆ wfcr

◆ wfcr_another_spin