sirius::Non_local_operator< T > Class Template Reference

Non-local part of the Hamiltonian and S-operator in the pseudopotential method. More...

#include <non_local_operator_base.hpp>

Inherited by sirius::D_operator< T >, and sirius::Q_operator< T >.

Public Member Functions
	Non_local_operator (Simulation_context const &ctx__)
	Constructor. More...
template<typename F >
void	apply (sddk::memory_t mem__, int chunk__, int ispn_block__, wf::Wave_functions< T > &op_phi__, wf::band_range br__, beta_projectors_coeffs_t< T > const &beta_coeffs__, sddk::matrix< F > const &beta_phi__) const
	Apply chunk of beta-projectors to all wave functions. More...
template<typename F >
std::enable_if_t< std::is_same< std::complex< T >, F >::value, void >	apply (sddk::memory_t mem__, int chunk__, atom_index_t::local ia__, int ispn_block__, wf::Wave_functions< T > &op_phi__, wf::band_range br__, beta_projectors_coeffs_t< T > const &beta_coeffs__, sddk::matrix< F > &beta_phi__)
	Apply beta projectors from one atom in a chunk of beta projectors to all wave-functions. More...
template<typename F >
void	lmatmul (sddk::matrix< F > &out, sddk::matrix< F > const &B__, int ispn_block__, sddk::memory_t mem_t, identity_t< F > alpha=F{1}, identity_t< F > beta=F{0}) const
	computes α B*Q + β out More...
template<typename F >
void	rmatmul (sddk::matrix< F > &out, sddk::matrix< F > const &B__, int ispn_block__, sddk::memory_t mem_t, identity_t< F > alpha=F{1}, identity_t< F > beta=F{0}) const
	computes α Q*B + β out More...
template<typename F , typename = std::enable_if_t<std::is_same<T, real_type<F>>::value>>
F	value (int xi1__, int xi2__, int ia__)
template<typename F , std::enable_if_t< std::is_same< T, F >::value, bool > = true>
F	value (int xi1__, int xi2__, int ispn__, int ia__)
template<typename F , std::enable_if_t< std::is_same< std::complex< T >, F >::value, bool > = true>
F	value (int xi1__, int xi2__, int ispn__, int ia__)
int	size (int i) const
bool	is_diag () const
template<typename F >
sddk::matrix< F >	get_matrix (int ispn, sddk::memory_t mem) const

Protected Member Functions
Non_local_operator< T > &	operator= (Non_local_operator< T > const &src)=delete
	Non_local_operator (Non_local_operator< T > const &src)=delete

Protected Attributes
Simulation_context const &	ctx_
sddk::device_t	pu_
int	packed_mtrx_size_
int	size_
sddk::mdarray< int, 1 >	packed_mtrx_offset_
sddk::mdarray< T, 3 >	op_
	Non-local operator matrix. More...
bool	is_null_ {false}
bool	is_diag_ {true}
	True if the operator is diagonal in spin. More...

Detailed Description

template<typename T>
class sirius::Non_local_operator< T >

Non-local part of the Hamiltonian and S-operator in the pseudopotential method.

Definition at line 36 of file non_local_operator_base.hpp.

Constructor & Destructor Documentation

Non_local_operator()

template<typename T >

sirius::Non_local_operator< T >::Non_local_operator

(

Simulation_context const &

ctx__

)

Constructor.

Definition at line 35 of file non_local_operator.cpp.

Member Function Documentation

apply() [1/2]

template<class T >

template<class F >

void sirius::Non_local_operator< T >::apply	(	sddk::memory_t	mem__,
		int	chunk__,
		int	ispn_block__,
		wf::Wave_functions< T > &	op_phi__,
		wf::band_range	br__,
		beta_projectors_coeffs_t< T > const &	beta_coeffs__,
		sddk::matrix< F > const &	beta_phi__
	)		const

Apply chunk of beta-projectors to all wave functions.

Template Parameters

F	Type of the subspace matrix

Definition at line 125 of file non_local_operator_base.hpp.

apply() [2/2]

template<class T >

template<class F >

std::enable_if_t< std::is_same< std::complex< T >, F >::value, void > sirius::Non_local_operator< T >::apply	(	sddk::memory_t	mem__,
		int	chunk__,
		atom_index_t::local	ia__,
		int	ispn_block__,
		wf::Wave_functions< T > &	op_phi__,
		wf::band_range	br__,
		beta_projectors_coeffs_t< T > const &	beta_coeffs__,
		sddk::matrix< F > &	beta_phi__
	)

Apply beta projectors from one atom in a chunk of beta projectors to all wave-functions.

Definition at line 210 of file non_local_operator_base.hpp.

lmatmul()

template<class T >

template<class F >

void sirius::Non_local_operator< T >::lmatmul	(	sddk::matrix< F > &	out,
		sddk::matrix< F > const &	B__,
		int	ispn_block__,
		sddk::memory_t	mem_t,
		identity_t< F >	alpha = F{1},
		identity_t< F >	beta = F{0}
	)		const

computes α B*Q + β out

Definition at line 266 of file non_local_operator_base.hpp.

rmatmul()

template<class T >

template<class F >

void sirius::Non_local_operator< T >::rmatmul	(	sddk::matrix< F > &	out,
		sddk::matrix< F > const &	B__,
		int	ispn_block__,
		sddk::memory_t	mem_t,
		identity_t< F >	alpha = F{1},
		identity_t< F >	beta = F{0}
	)		const

computes α Q*B + β out

Definition at line 305 of file non_local_operator_base.hpp.

value() [1/3]

template<typename T >

template<typename F , typename = std::enable_if_t<std::is_same<T, real_type<F>>::value>>

F sirius::Non_local_operator< T >::value ( int  xi1__, int  xi2__, int  ia__  )

inline

Definition at line 91 of file non_local_operator_base.hpp.

value() [2/3]

template<typename T >

template<typename F , std::enable_if_t< std::is_same< T, F >::value, bool > = true>

F sirius::Non_local_operator< T >::value ( int  xi1__, int  xi2__, int  ispn__, int  ia__  )

inline

Definition at line 97 of file non_local_operator_base.hpp.

value() [3/3]

template<typename T >

template<typename F , std::enable_if_t< std::is_same< std::complex< T >, F >::value, bool > = true>

F sirius::Non_local_operator< T >::value ( int  xi1__, int  xi2__, int  ispn__, int  ia__  )

inline

Definition at line 104 of file non_local_operator_base.hpp.

size()

template<class T >

int sirius::Non_local_operator< T >::size

(

int

i

)

const

Definition at line 341 of file non_local_operator.cpp.

is_diag()

template<typename T >

bool sirius::Non_local_operator< T >::is_diag ( ) const

inline

Definition at line 113 of file non_local_operator_base.hpp.

get_matrix()

template<class T >

template<class F >

template sddk::matrix< std::complex< double > > sirius::Non_local_operator< T >::get_matrix	(	int	ispn,
		sddk::memory_t	mem
	)		const

Definition at line 353 of file non_local_operator.cpp.

Member Data Documentation

ctx_

template<typename T >

Simulation_context const& sirius::Non_local_operator< T >::ctx_

protected

Definition at line 39 of file non_local_operator_base.hpp.

pu_

template<typename T >

sddk::device_t sirius::Non_local_operator< T >::pu_

protected

Definition at line 41 of file non_local_operator_base.hpp.

packed_mtrx_size_

template<typename T >

int sirius::Non_local_operator< T >::packed_mtrx_size_

protected

Definition at line 43 of file non_local_operator_base.hpp.

size_

template<typename T >

int sirius::Non_local_operator< T >::size_

protected

Definition at line 45 of file non_local_operator_base.hpp.

packed_mtrx_offset_

template<typename T >

sddk::mdarray<int, 1> sirius::Non_local_operator< T >::packed_mtrx_offset_

protected

Definition at line 47 of file non_local_operator_base.hpp.

op_

template<typename T >

sddk::mdarray<T, 3> sirius::Non_local_operator< T >::op_

protected

Non-local operator matrix.

Definition at line 50 of file non_local_operator_base.hpp.

is_null_

template<typename T >

bool sirius::Non_local_operator< T >::is_null_ {false}

protected

Definition at line 52 of file non_local_operator_base.hpp.

is_diag_

template<typename T >

bool sirius::Non_local_operator< T >::is_diag_ {true}

protected

True if the operator is diagonal in spin.

Definition at line 55 of file non_local_operator_base.hpp.

---

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

• non_local_operator_base.hpp
• non_local_operator.cpp