sirius::Ultrasoft_preconditioner< numeric_t > Class Template Reference

#include <ultrasoft_precond_k.hpp>

Inherits sirius::local::OperatorBase.

Public Member Functions
	Ultrasoft_preconditioner (Simulation_context &simulation_context, const Q_operator< double > &q_op, int ispn, const Beta_projectors_base< double > &bp, const fft::Gvec &gkvec)
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)
const Simulation_context &	ctx () const
Public Member Functions inherited from sirius::local::OperatorBase
	OperatorBase (int n)
int	size () const

Private Attributes
Simulation_context &	ctx_
Teter< numeric_t >	P
const Q_operator< double > &	q_op
int	ispn_
const Beta_projectors_base< double > &	bp_
sddk::mdarray< int, 1 >	ipiv_
sddk::mdarray< numeric_t, 2 >	LU_

Detailed Description

template<class numeric_t>
class sirius::Ultrasoft_preconditioner< numeric_t >

Ultrasoft preconditioner for direct minimization.

(1+T)⁻¹ + G R G⊹ where R = -Q (1 + C Q)⁻¹ and G are the "preconditioned" beta projectors, C = B⊹ K B TODO: what is K?

Hasnip, P. J., & Pickard, C. J. (). Electronic energy minimisation with ultrasoft pseudopotentials. , 174(1), 24–29. http://dx.doi.org/10.1016/j.cpc.2005.07.011

Definition at line 152 of file ultrasoft_precond_k.hpp.

Constructor & Destructor Documentation

Ultrasoft_preconditioner()

template<class numeric_t >

sirius::Ultrasoft_preconditioner< numeric_t >::Ultrasoft_preconditioner	(	Simulation_context &	simulation_context,
		const Q_operator< double > &	q_op,
		int	ispn,
		const Beta_projectors_base< double > &	bp,
		const fft::Gvec &	gkvec
	)

Definition at line 179 of file ultrasoft_precond_k.hpp.

Member Function Documentation

apply() [1/2]

template<class numeric_t >

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

Definition at line 230 of file ultrasoft_precond_k.hpp.

apply() [2/2]

template<class numeric_t >

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

Definition at line 239 of file ultrasoft_precond_k.hpp.

ctx()

template<class numeric_t >

const Simulation_context & sirius::Ultrasoft_preconditioner< numeric_t >::ctx ( ) const

inline

Definition at line 162 of file ultrasoft_precond_k.hpp.

Member Data Documentation

ctx_

template<class numeric_t >

Simulation_context& sirius::Ultrasoft_preconditioner< numeric_t >::ctx_

private

Definition at line 169 of file ultrasoft_precond_k.hpp.

P

template<class numeric_t >

Teter<numeric_t> sirius::Ultrasoft_preconditioner< numeric_t >::P

private

Definition at line 170 of file ultrasoft_precond_k.hpp.

q_op

template<class numeric_t >

const Q_operator<double>& sirius::Ultrasoft_preconditioner< numeric_t >::q_op

private

Definition at line 171 of file ultrasoft_precond_k.hpp.

ispn_

template<class numeric_t >

int sirius::Ultrasoft_preconditioner< numeric_t >::ispn_

private

Definition at line 172 of file ultrasoft_precond_k.hpp.

bp_

template<class numeric_t >

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

private

Definition at line 173 of file ultrasoft_precond_k.hpp.

ipiv_

template<class numeric_t >

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

private

Definition at line 174 of file ultrasoft_precond_k.hpp.

LU_

template<class numeric_t >

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

private

Definition at line 175 of file ultrasoft_precond_k.hpp.

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

• ultrasoft_precond_k.hpp