#include <hamilt_sdft_pw.h>

Inheritance diagram for hamilt::HamiltSdftPW< T, Device >:

Collaboration diagram for hamilt::HamiltSdftPW< T, Device >:

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

Public Member Functions
	HamiltSdftPW (elecstate::Potential pot_in, ModulePW::PW_Basis_K wfc_basis, K_Vectors p_kv, pseudopot_cell_vnl nlpp, const UnitCell ucell, const int &npol, Real emin_in, Real *emax_in)
	Construct a new HamiltSdftPW object.

	~HamiltSdftPW ()
	Destroy the HamiltSdftPW object.

void	hPsi (const T psi_in, T hpsi, const int &nbands=1)
	Calculate \hat{H}\|psi>

void	hPsi_norm (const T psi_in, T hpsi, const int &nbands=1)
	Calculate \hat{H}\|psi> and normalize it.

Public Member Functions inherited from hamilt::HamiltPW< T, Device >
	HamiltPW (elecstate::Potential pot_in, ModulePW::PW_Basis_K wfc_basis, K_Vectors p_kv, pseudopot_cell_vnl nlpp, const UnitCell *ucell)

template<typename T_in , typename Device_in = Device>
	HamiltPW (const HamiltPW< T_in, Device_in > *hamilt)

	~HamiltPW ()

void	updateHk (const int ik) override
	for target K point, update consequence of hPsi() and matrix()

void	sPsi (const T psi_in, T spsi, const int nrow, const int npw, const int nbands) const override

void	set_exx_helper (Exx_Helper< T, Device > &exx_helper_in)

void	sPsi (const double psi_in, double spsi, const int nrow, const int npw, const int nbands) const

void	sPsi (const std::complex< double > psi_in, std::complex< double > spsi, const int nrow, const int npw, const int nbands) const

void	sPsi (const std::complex< float > psi_in, std::complex< float > spsi, const int nrow, const int npw, const int nbands) const

void	updateHk (const int ik)
	for target K point, update consequence of hPsi() and matrix()

	HamiltPW (elecstate::Potential pot_in, ModulePW::PW_Basis_K wfc_basis, K_Vectors pkv, pseudopot_cell_vnl , const UnitCell *)

	~HamiltPW ()

void	updateHk (const int ik)
	for target K point, update consequence of hPsi() and matrix()

	HamiltPW (elecstate::Potential pot_in, ModulePW::PW_Basis_K wfc_basis, K_Vectors pkv, pseudopot_cell_vnl , const UnitCell *)

	~HamiltPW ()

void	updateHk (const int ik)
	for target K point, update consequence of hPsi() and matrix()

	HamiltPW (elecstate::Potential pot_in, ModulePW::PW_Basis_K wfc_basis, K_Vectors pkv, pseudopot_cell_vnl , const UnitCell *)

	~HamiltPW ()

Public Member Functions inherited from hamilt::Hamilt< T, Device >
virtual	~Hamilt ()

virtual void	refresh (void)
	refresh status of Hamiltonian, for example, refresh H(R) and S(R) in LCAO case

virtual void	hPsi (const T psi_in, T hpsi, const size_t size) const
	core function: for solving eigenvalues of Hamiltonian with iterative method

virtual void	matrix (MatrixBlock< std::complex< double > > &hk_in, MatrixBlock< std::complex< double > > &sk_in)
	core function: return H(k) and S(k) matrixs for direct solving eigenvalues.

virtual void	matrix (MatrixBlock< double > &hk_in, MatrixBlock< double > &sk_in)

virtual std::vector< T >	matrix ()

Public Attributes
Real *	emin = nullptr
	Emin of the Hamiltonian.

Real *	emax = nullptr
	Emax of the Hamiltonian.

Public Attributes inherited from hamilt::Hamilt< T, Device >
std::string	classname = "none"

int	non_first_scf =0

Operator< T, Device > *	ops = nullptr
	first node operator, add operations from each operators

Private Attributes
int	npwk_max = 0
	maximum number of plane waves

int	npol = 0
	number of polarizations

std::vector< int > &	ngk
	number of G vectors

Additional Inherited Members
Protected Types inherited from hamilt::HamiltPW< T, Device >
using	gemv_op = ModuleBase::gemv_op< T, Device >

using	gemm_op = ModuleBase::gemm_op< T, 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	syncmem_op = base_device::memory::synchronize_memory_op< T, Device, Device >

Protected Types inherited from hamilt::Hamilt< T, Device >
using	syncmem_op = base_device::memory::synchronize_memory_op< T, Device, Device >

Protected Attributes inherited from hamilt::HamiltPW< T, Device >
const pseudopot_cell_vnl *	ppcell = nullptr

const UnitCell *const	ucell = nullptr

T *	vkb = nullptr

Real *	qq_nt = nullptr

T *	qq_so = nullptr

Device *	ctx = {}

Protected Attributes inherited from hamilt::Hamilt< T, Device >
Device *	ctx = {}

Member Typedef Documentation

◆ Real

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

using hamilt::HamiltSdftPW< T, Device >::Real = typename GetTypeReal<T>::type

Constructor & Destructor Documentation

◆ HamiltSdftPW()

template<typename T , typename Device >

hamilt::HamiltSdftPW< T, Device >::HamiltSdftPW	(	elecstate::Potential *	pot_in,
		ModulePW::PW_Basis_K *	wfc_basis,
		K_Vectors *	p_kv,
		pseudopot_cell_vnl *	nlpp,
		const UnitCell *	ucell,
		const int &	npol,
		Real *	emin_in,
		Real *	emax_in
	)

Construct a new HamiltSdftPW object.

Parameters

pot_in	potential
wfc_basis	pw basis for wave functions
p_kv	k vectors
npol	the length of wave function is npol * npwk_max
emin_in	Emin of the Hamiltonian
emax_in	Emax of the Hamiltonian

◆ ~HamiltSdftPW()

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

hamilt::HamiltSdftPW< T, Device >::~HamiltSdftPW ( )

inline

Destroy the HamiltSdftPW object.

Member Function Documentation

◆ hPsi()

template<typename T , typename Device >

void hamilt::HamiltSdftPW< T, Device >::hPsi	(	const T *	psi_in,
		T *	hpsi,
		const int &	nbands = `1`
	)

Calculate \hat{H}|psi>

Parameters

psi_in	input wave function
hpsi	output wave function
nbands	number of bands

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◆ hPsi_norm()

template<typename T , typename Device >

void hamilt::HamiltSdftPW< T, Device >::hPsi_norm	(	const T *	psi_in,
		T *	hpsi,
		const int &	nbands = `1`
	)

Calculate \hat{H}|psi> and normalize it.

Parameters

psi_in	input wave function
hpsi	output wave function
nbands	number of bands

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Member Data Documentation

◆ emax

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

Real* hamilt::HamiltSdftPW< T, Device >::emax = nullptr

Emax of the Hamiltonian.

◆ emin

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

Real* hamilt::HamiltSdftPW< T, Device >::emin = nullptr

Emin of the Hamiltonian.

◆ ngk

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

std::vector<int>& hamilt::HamiltSdftPW< T, Device >::ngk

private

number of G vectors

◆ npol

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

int hamilt::HamiltSdftPW< T, Device >::npol = 0

private

number of polarizations

◆ npwk_max

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

int hamilt::HamiltSdftPW< T, Device >::npwk_max = 0

private

maximum number of plane waves

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/hamilt_sdft_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/hamilt_sdft_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/test/test_sto_tool.cpp

Public Types

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Member Typedef Documentation

◆ Real

Constructor & Destructor Documentation

◆ HamiltSdftPW()

◆ ~HamiltSdftPW()

Member Function Documentation

◆ hPsi()

◆ hPsi_norm()

Member Data Documentation

◆ emax

◆ emin

◆ ngk

◆ npol

◆ npwk_max