#include <hamilt_pw.h>

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

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

Public Member Functions
	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 ()

Protected Types
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
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 = {}

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

Additional Inherited Members
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

Member Typedef Documentation

◆ delmem_complex_op

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

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

protected

◆ gemm_op

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

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

protected

◆ gemv_op

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

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

protected

◆ Real

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

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

private

◆ resmem_complex_op

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

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

protected

◆ setmem_complex_op

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

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

protected

◆ syncmem_op

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

using hamilt::HamiltPW< T, Device >::syncmem_op = base_device::memory::synchronize_memory_op<T, Device, Device>

protected

Constructor & Destructor Documentation

◆ HamiltPW() [1/5]

template<typename T , typename Device >

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
	)

◆ HamiltPW() [2/5]

template<typename T , typename Device >

template<typename T_in , typename Device_in >

hamilt::HamiltPW< T, Device >::HamiltPW ( const HamiltPW< T_in, Device_in > * hamilt )

explicit

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◆ ~HamiltPW() [1/4]

template<typename T , typename Device >

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

◆ HamiltPW() [3/5]

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

◆ ~HamiltPW() [2/4]

hamilt::HamiltPW< double >::~HamiltPW ( )

◆ HamiltPW() [4/5]

hamilt::HamiltPW< std::complex< double > >::HamiltPW	(	elecstate::Potential *	pot_in,
		ModulePW::PW_Basis_K *	wfc_basis,
		K_Vectors *	pkv,
		pseudopot_cell_vnl *	,
		const UnitCell *
	)

◆ ~HamiltPW() [3/4]

hamilt::HamiltPW< std::complex< double > >::~HamiltPW ( )

◆ HamiltPW() [5/5]

hamilt::HamiltPW< std::complex< float > >::HamiltPW	(	elecstate::Potential *	pot_in,
		ModulePW::PW_Basis_K *	wfc_basis,
		K_Vectors *	pkv,
		pseudopot_cell_vnl *	,
		const UnitCell *
	)

◆ ~HamiltPW() [4/4]

hamilt::HamiltPW< std::complex< float > >::~HamiltPW ( )

Member Function Documentation

◆ set_exx_helper()

template<typename T , typename Device >

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

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◆ sPsi() [1/4]

void hamilt::HamiltPW< double, base_device::DEVICE_CPU >::sPsi	(	const double *	psi_in,
		double *	spsi,
		const int	nrow,
		const int	npw,
		const int	nbands
	)		const

◆ sPsi() [2/4]

void hamilt::HamiltPW< std::complex< double >, base_device::DEVICE_CPU >::sPsi	(	const std::complex< double > *	psi_in,
		std::complex< double > *	spsi,
		const int	nrow,
		const int	npw,
		const int	nbands
	)		const

◆ sPsi() [3/4]

void hamilt::HamiltPW< std::complex< float >, base_device::DEVICE_CPU >::sPsi	(	const std::complex< float > *	psi_in,
		std::complex< float > *	spsi,
		const int	nrow,
		const int	npw,
		const int	nbands
	)		const

◆ sPsi() [4/4]

template<typename T , typename Device >

void hamilt::HamiltPW< T, Device >::sPsi	(	const T *	psi_in,
		T *	spsi,
		const int	nrow,
		const int	npw,
		const int	nbands
	)		const

overridevirtual

Reimplemented from hamilt::Hamilt< T, Device >.

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◆ updateHk() [1/4]

void hamilt::HamiltPW< double >::updateHk ( const int ik )

virtual

for target K point, update consequence of hPsi() and matrix()

Reimplemented from hamilt::Hamilt< T, Device >.

◆ updateHk() [2/4]

void hamilt::HamiltPW< std::complex< double > >::updateHk ( const int ik )

virtual

for target K point, update consequence of hPsi() and matrix()

Reimplemented from hamilt::Hamilt< T, Device >.

◆ updateHk() [3/4]

void hamilt::HamiltPW< std::complex< float > >::updateHk ( const int ik )

virtual

for target K point, update consequence of hPsi() and matrix()

Reimplemented from hamilt::Hamilt< T, Device >.

◆ updateHk() [4/4]

template<typename T , typename Device >

void hamilt::HamiltPW< T, Device >::updateHk ( const int ik )

overridevirtual

for target K point, update consequence of hPsi() and matrix()

Reimplemented from hamilt::Hamilt< T, Device >.

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Member Data Documentation

◆ ctx

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

Device* hamilt::HamiltPW< T, Device >::ctx = {}

protected

◆ ppcell

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

const pseudopot_cell_vnl* hamilt::HamiltPW< T, Device >::ppcell = nullptr

protected

◆ qq_nt

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

Real* hamilt::HamiltPW< T, Device >::qq_nt = nullptr

protected

◆ qq_so

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

T* hamilt::HamiltPW< T, Device >::qq_so = nullptr

protected

◆ ucell

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

const UnitCell* const hamilt::HamiltPW< T, Device >::ucell = nullptr

protected

◆ vkb

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

T* hamilt::HamiltPW< T, Device >::vkb = nullptr

mutableprotected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/hamilt_pw.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/hamilt_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/test/test_hamilt_sto.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_stodft/test/test_sto_tool.cpp

Public Member Functions

Protected Types

Protected Attributes

Private Types

Additional Inherited Members

Member Typedef Documentation

◆ delmem_complex_op

◆ gemm_op

◆ gemv_op

◆ Real

◆ resmem_complex_op

◆ setmem_complex_op

◆ syncmem_op

Constructor & Destructor Documentation

◆ HamiltPW() [1/5]

◆ HamiltPW() [2/5]

◆ ~HamiltPW() [1/4]

◆ HamiltPW() [3/5]

◆ ~HamiltPW() [2/4]

◆ HamiltPW() [4/5]

◆ ~HamiltPW() [3/4]

◆ HamiltPW() [5/5]

◆ ~HamiltPW() [4/4]

Member Function Documentation

◆ set_exx_helper()

◆ sPsi() [1/4]

◆ sPsi() [2/4]

◆ sPsi() [3/4]

◆ sPsi() [4/4]

◆ updateHk() [1/4]

◆ updateHk() [2/4]

◆ updateHk() [3/4]

◆ updateHk() [4/4]

Member Data Documentation

◆ ctx

◆ ppcell

◆ qq_nt

◆ qq_so

◆ ucell

◆ vkb