sirius::InverseS_k< numeric_t > Class Template Reference

#include <inverse_overlap.hpp>

Inherits sirius::local::Overlap_operator.

Public Member Functions
	InverseS_k (Simulation_context &simulation_context, const Q_operator< double > &q_op, const Beta_projectors_base< double > &bp, int ispn)
sddk::mdarray< numeric_t, 2 >	apply (const sddk::mdarray< numeric_t, 2 > &X, sddk::memory_t pm=sddk::memory_t::none)
void	apply (sddk::mdarray< numeric_t, 2 > &Y, const sddk::mdarray< numeric_t, 2 > &X, sddk::memory_t pm=sddk::memory_t::none)
Public Member Functions inherited from sirius::local::Overlap_operator
	Overlap_operator (Simulation_context &simulation_context, int n)
const Simulation_context &	ctx () const
int	size () const
	global dimension of the operator More...

Public Attributes
const std::string	label {"inverse overlap"}

Private Member Functions
void	initialize (const Beta_projectors_base< double > &bp)

Private Attributes
const Q_operator< double > &	q_op_
const Beta_projectors_base< double > &	bp_
const int	ispn_
sddk::mdarray< numeric_t, 2 >	LU_
sddk::mdarray< int, 1 >	ipiv_

Additional Inherited Members
Protected Attributes inherited from sirius::local::Overlap_operator
Simulation_context &	ctx_
int	n_

Detailed Description

template<class numeric_t>
class sirius::InverseS_k< numeric_t >

Ref: 10.1016/j.cpc.2005.07.011 Electronic energy minimisation with ultrasoft pseudopotentials Hasnip & Pickard

Definition at line 103 of file inverse_overlap.hpp.

Constructor & Destructor Documentation

InverseS_k()

template<class numeric_t >

sirius::InverseS_k< numeric_t >::InverseS_k ( Simulation_context &  simulation_context, const Q_operator< double > &  q_op, const Beta_projectors_base< double > &  bp, int  ispn  )

inline

Definition at line 106 of file inverse_overlap.hpp.

Member Function Documentation

apply() [1/2]

template<class numeric_t >

sddk::mdarray< numeric_t, 2 > sirius::InverseS_k< numeric_t >::apply	(	const sddk::mdarray< numeric_t, 2 > &	X,
		sddk::memory_t	pm = sddk::memory_t::none
	)

apply wfct computes (X + Beta*P*Beta^H*X) where P = -Q*(I + B*Q)⁻¹

Definition at line 257 of file inverse_overlap.hpp.

apply() [2/2]

template<class numeric_t >

void sirius::InverseS_k< numeric_t >::apply	(	sddk::mdarray< numeric_t, 2 > &	Y,
		const sddk::mdarray< numeric_t, 2 > &	X,
		sddk::memory_t	pm = sddk::memory_t::none
	)

apply wfct computes (X + Beta*P*Beta^H*X) where P = -Q*(I + B*Q)⁻¹

Definition at line 194 of file inverse_overlap.hpp.

initialize()

template<class numeric_t >

void sirius::InverseS_k< numeric_t >::initialize ( const Beta_projectors_base< double > &  bp )

private

Definition at line 159 of file inverse_overlap.hpp.

Member Data Documentation

label

template<class numeric_t >

const std::string sirius::InverseS_k< numeric_t >::label {"inverse overlap"}

Definition at line 121 of file inverse_overlap.hpp.

q_op_

template<class numeric_t >

const Q_operator<double>& sirius::InverseS_k< numeric_t >::q_op_

private

Definition at line 125 of file inverse_overlap.hpp.

bp_

template<class numeric_t >

const Beta_projectors_base<double>& sirius::InverseS_k< numeric_t >::bp_

private

Definition at line 126 of file inverse_overlap.hpp.

ispn_

template<class numeric_t >

const int sirius::InverseS_k< numeric_t >::ispn_

private

Definition at line 127 of file inverse_overlap.hpp.

LU_

template<class numeric_t >

sddk::mdarray<numeric_t, 2> sirius::InverseS_k< numeric_t >::LU_

private

Definition at line 129 of file inverse_overlap.hpp.

ipiv_

template<class numeric_t >

sddk::mdarray<int, 1> sirius::InverseS_k< numeric_t >::ipiv_

private

Definition at line 130 of file inverse_overlap.hpp.

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

• inverse_overlap.hpp