Represent the k-point independent part of Hamiltonian. More...

#include <hamiltonian.hpp>

Public Member Functions
	Hamiltonian0 (Potential &potential__, bool precompute_lapw__)
	Constructor. More...

	Hamiltonian0 (Hamiltonian0< T > &&src)=default
	Default move constructor.

Hamiltonian_k< T >	operator() (K_point< T > &kp__) const
	Return a Hamiltonian for the given k-point. More...

Simulation_context &	ctx () const

Potential &	potential () const

Local_operator< T > &	local_op () const

Q_operator< T > &	Q () const

D_operator< T > &	D () const

auto const &	hmt (int ia__) const

template<spin_block_t sblock>
void	apply_hmt_to_apw (Atom const &atom__, int ngv__, sddk::mdarray< std::complex< T >, 2 > &alm__, sddk::mdarray< std::complex< T >, 2 > &halm__) const
	Apply the muffin-tin part of the Hamiltonian to the apw basis functions of an atom. More...

void	add_o1mt_to_apw (Atom const &atom__, int num_gkvec__, sddk::mdarray< std::complex< T >, 2 > &alm__) const
	Add correction to LAPW overlap arising in the infinite-order relativistic approximation (IORA). More...

void	apply_bmt (wf::Wave_functions< T > &psi__, std::vector< wf::Wave_functions< T > > &bpsi__) const
	Apply muffin-tin part of magnetic filed to the wave-functions. More...

void	apply_so_correction (wf::Wave_functions< T > &psi__, std::vector< wf::Wave_functions< T > > &hpsi__) const
	Apply SO correction to the first-variational LAPW wave-functions. More...

Private Member Functions
	Hamiltonian0 (Hamiltonian0< T > const &src)=delete

Hamiltonian0< T > &	operator= (Hamiltonian0< T > const &src)=delete

Private Attributes
Simulation_context &	ctx_
	Simulation context. More...

Potential *	potential_ {nullptr}
	Alias for the potential. More...

Unit_cell &	unit_cell_
	Alias for unit cell. More...

std::unique_ptr< Local_operator< T > >	local_op_
	Local part of the Hamiltonian operator. More...

std::unique_ptr< D_operator< T > >	d_op_
	D operator (non-local part of Hamiltonian). More...

std::unique_ptr< Q_operator< T > >	q_op_
	Q operator (non-local part of S-operator). More...

std::vector< sddk::mdarray< std::complex< T >, 2 > >	hmt_

Detailed Description

template<typename T>
class sirius::Hamiltonian0< T >

Represent the k-point independent part of Hamiltonian.

Template Parameters

T	Precision of the wave-functions (float or double).

Definition at line 74 of file hamiltonian.hpp.

Constructor & Destructor Documentation

◆ Hamiltonian0()

template<typename T >

sirius::Hamiltonian0< T >::Hamiltonian0	(	Potential &	potential__,
		bool	precompute_lapw__
	)

Constructor.

Definition at line 35 of file hamiltonian.cpp.

◆ ~Hamiltonian0()

template<typename T >

sirius::Hamiltonian0< T >::~Hamiltonian0

Definition at line 94 of file hamiltonian.cpp.

Member Function Documentation

◆ operator()()

template<typename T >

Hamiltonian_k< T > sirius::Hamiltonian0< T >::operator() ( K_point< T > & kp__ ) const

inline

Return a Hamiltonian for the given k-point.

Definition at line 530 of file hamiltonian.hpp.

◆ ctx()

template<typename T >

Simulation_context & sirius::Hamiltonian0< T >::ctx ( ) const

inline

Definition at line 114 of file hamiltonian.hpp.

◆ potential()

template<typename T >

Potential & sirius::Hamiltonian0< T >::potential ( ) const

inline

Definition at line 119 of file hamiltonian.hpp.

◆ local_op()

template<typename T >

Local_operator< T > & sirius::Hamiltonian0< T >::local_op ( ) const

inline

Definition at line 124 of file hamiltonian.hpp.

◆ Q()

template<typename T >

Q_operator< T > & sirius::Hamiltonian0< T >::Q ( ) const

inline

Definition at line 129 of file hamiltonian.hpp.

◆ D()

template<typename T >

D_operator< T > & sirius::Hamiltonian0< T >::D ( ) const

inline

Definition at line 134 of file hamiltonian.hpp.

◆ hmt()

template<typename T >

auto const & sirius::Hamiltonian0< T >::hmt ( int ia__ ) const

inline

Definition at line 139 of file hamiltonian.hpp.

◆ apply_hmt_to_apw()

template<typename T >

template<spin_block_t sblock>

template void sirius::Hamiltonian0< T >::apply_hmt_to_apw< spin_block_t::nm >	(	Atom const &	atom__,
		int	ngv__,
		sddk::mdarray< std::complex< T >, 2 > &	alm__,
		sddk::mdarray< std::complex< T >, 2 > &	halm__
	)		const

Apply the muffin-tin part of the Hamiltonian to the apw basis functions of an atom.

The following matrix is computed:

\[ b_{L_2 \nu_2}^{\alpha}({\bf G'}) = \sum_{L_1 \nu_1} \sum_{L_3} a_{L_1\nu_1}^{\alpha}({\bf G'}) \langle u_{\ell_1\nu_1}^{\alpha} | h_{L3}^{\alpha} | u_{\ell_2\nu_2}^{\alpha} \rangle \langle Y_{L_1} | R_{L_3} | Y_{L_2} \rangle \]

Definition at line 100 of file hamiltonian.cpp.

◆ add_o1mt_to_apw()

template<typename T >

void sirius::Hamiltonian0< T >::add_o1mt_to_apw	(	Atom const &	atom__,
		int	num_gkvec__,
		sddk::mdarray< std::complex< T >, 2 > &	alm__
	)		const

Add correction to LAPW overlap arising in the infinite-order relativistic approximation (IORA).

Definition at line 128 of file hamiltonian.cpp.

◆ apply_bmt()

template<typename T >

void sirius::Hamiltonian0< T >::apply_bmt	(	wf::Wave_functions< T > &	psi__,
		std::vector< wf::Wave_functions< T > > &	bpsi__
	)		const

Apply muffin-tin part of magnetic filed to the wave-functions.

Definition at line 156 of file hamiltonian.cpp.

◆ apply_so_correction()

template<typename T >

void sirius::Hamiltonian0< T >::apply_so_correction	(	wf::Wave_functions< T > &	psi__,
		std::vector< wf::Wave_functions< T > > &	hpsi__
	)		const

Apply SO correction to the first-variational LAPW wave-functions.

Raising and lowering operators:

\[ L_{\pm} Y_{\ell m}= (L_x \pm i L_y) Y_{\ell m} = \sqrt{\ell(\ell+1) - m(m \pm 1)} Y_{\ell m \pm 1} \]

apply L_{+} operator *‍/

Definition at line 215 of file hamiltonian.cpp.

Member Data Documentation

◆ ctx_

template<typename T >

Simulation_context& sirius::Hamiltonian0< T >::ctx_

private

Simulation context.

Definition at line 78 of file hamiltonian.hpp.

◆ potential_

template<typename T >

Potential* sirius::Hamiltonian0< T >::potential_ {nullptr}

private

Alias for the potential.

Definition at line 81 of file hamiltonian.hpp.

◆ unit_cell_

template<typename T >

Unit_cell& sirius::Hamiltonian0< T >::unit_cell_

private

Alias for unit cell.

Definition at line 84 of file hamiltonian.hpp.

◆ local_op_

template<typename T >

std::unique_ptr<Local_operator<T> > sirius::Hamiltonian0< T >::local_op_

private

Local part of the Hamiltonian operator.

Definition at line 87 of file hamiltonian.hpp.

◆ d_op_

template<typename T >

std::unique_ptr<D_operator<T> > sirius::Hamiltonian0< T >::d_op_

private

D operator (non-local part of Hamiltonian).

Definition at line 90 of file hamiltonian.hpp.

◆ q_op_

template<typename T >

std::unique_ptr<Q_operator<T> > sirius::Hamiltonian0< T >::q_op_

private

Q operator (non-local part of S-operator).

Definition at line 93 of file hamiltonian.hpp.

◆ hmt_

template<typename T >

std::vector<sddk::mdarray<std::complex<T>, 2> > sirius::Hamiltonian0< T >::hmt_

private

Definition at line 95 of file hamiltonian.hpp.

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

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Hamiltonian0()

◆ ~Hamiltonian0()

Member Function Documentation

◆ operator()()

◆ ctx()

◆ potential()

◆ local_op()

◆ Q()

◆ D()

◆ hmt()

◆ apply_hmt_to_apw()

◆ add_o1mt_to_apw()

◆ apply_bmt()

◆ apply_so_correction()

Member Data Documentation

◆ ctx_

◆ potential_

◆ unit_cell_

◆ local_op_

◆ d_op_

◆ q_op_

◆ hmt_