sirius::Augmentation_operator Class Reference

Augmentation charge operator Q(r) of the ultrasoft pseudopotential formalism. More...

#include <augmentation_operator.hpp>

Public Member Functions
	Augmentation_operator (Atom_type const &atom_type__, fft::Gvec const &gvec__, Radial_integrals_aug< false > const &ri__, Radial_integrals_aug< true > const &ri_dq__)
	Constructor. More...
void	generate_pw_coeffs ()
	Generate Q_{xi,xi'}(G) plane wave coefficients. More...
void	generate_pw_coeffs_gvec_deriv (int nu__)
	Generate G-vector derivative Q_{xi,xi'}(G)/dG of the plane-wave coefficients *‍/. More...
auto const &	q_pw () const
double	q_pw (int i__, int ig__) const
double	q_mtrx (int xi1__, int xi2__) const
	Get values of the Q-matrix. More...
auto const &	sym_weight () const
double	sym_weight (int idx__) const
	Weight of Q_{\xi,\xi'}. More...
Atom_type const &	atom_type () const

Private Attributes
Atom_type const &	atom_type_
fft::Gvec const &	gvec_
sddk::mdarray< double, 2 >	q_mtrx_
sddk::mdarray< double, 2 >	q_pw_
sddk::mdarray< double, 1 >	sym_weight_
sddk::mdarray< std::complex< double >, 1 >	zilm_
sddk::mdarray< double, 3 >	ri_values_
sddk::mdarray< double, 3 >	ri_dq_values_
sddk::mdarray< int, 2 >	idx_
sddk::mdarray< int, 1 >	l_by_lm_

Detailed Description

Augmentation charge operator Q(r) of the ultrasoft pseudopotential formalism.

This class generates and stores the plane-wave coefficients of the augmentation charge operator for a given atom type.

Definition at line 110 of file augmentation_operator.hpp.

Constructor & Destructor Documentation

Augmentation_operator()

sirius::Augmentation_operator::Augmentation_operator ( Atom_type const &  atom_type__, fft::Gvec const &  gvec__, Radial_integrals_aug< false > const &  ri__, Radial_integrals_aug< true > const &  ri_dq__  )

inline

Constructor.

Parameters

[in]	atom_type	Atom type instance.
[in]	gvec	G-vector instance.
[in]	radial_integrals	Radial integrals of the Q(r) with spherical Bessel functions.

Definition at line 138 of file augmentation_operator.hpp.

Member Function Documentation

generate_pw_coeffs()

void sirius::Augmentation_operator::generate_pw_coeffs

(

)

Generate Q_{xi,xi'}(G) plane wave coefficients.

Definition at line 29 of file augmentation_operator.cpp.

generate_pw_coeffs_gvec_deriv()

void sirius::Augmentation_operator::generate_pw_coeffs_gvec_deriv

(

int

nu__

)

Generate G-vector derivative Q_{xi,xi'}(G)/dG of the plane-wave coefficients *‍/.

Definition at line 132 of file augmentation_operator.cpp.

q_pw() [1/2]

auto const & sirius::Augmentation_operator::q_pw ( ) const

inline

Definition at line 255 of file augmentation_operator.hpp.

q_pw() [2/2]

double sirius::Augmentation_operator::q_pw ( int  i__, int  ig__  ) const

inline

Definition at line 260 of file augmentation_operator.hpp.

q_mtrx()

double sirius::Augmentation_operator::q_mtrx ( int  xi1__, int  xi2__  ) const

inline

Get values of the Q-matrix.

Definition at line 266 of file augmentation_operator.hpp.

sym_weight() [1/2]

auto const & sirius::Augmentation_operator::sym_weight ( ) const

inline

Definition at line 271 of file augmentation_operator.hpp.

sym_weight() [2/2]

double sirius::Augmentation_operator::sym_weight ( int  idx__ ) const

inline

Weight of Q_{\xi,\xi'}.

2 if off-diagonal (xi != xi'), 1 if diagonal (xi=xi')

Definition at line 278 of file augmentation_operator.hpp.

atom_type()

Atom_type const & sirius::Augmentation_operator::atom_type ( ) const

inline

Definition at line 283 of file augmentation_operator.hpp.

Member Data Documentation

atom_type_

Atom_type const& sirius::Augmentation_operator::atom_type_

private

Definition at line 113 of file augmentation_operator.hpp.

gvec_

fft::Gvec const& sirius::Augmentation_operator::gvec_

private

Definition at line 115 of file augmentation_operator.hpp.

q_mtrx_

sddk::mdarray<double, 2> sirius::Augmentation_operator::q_mtrx_

private

Definition at line 117 of file augmentation_operator.hpp.

q_pw_

sddk::mdarray<double, 2> sirius::Augmentation_operator::q_pw_

private

Definition at line 119 of file augmentation_operator.hpp.

sym_weight_

sddk::mdarray<double, 1> sirius::Augmentation_operator::sym_weight_

private

Definition at line 121 of file augmentation_operator.hpp.

zilm_

sddk::mdarray<std::complex<double>, 1> sirius::Augmentation_operator::zilm_

private

Definition at line 123 of file augmentation_operator.hpp.

ri_values_

sddk::mdarray<double, 3> sirius::Augmentation_operator::ri_values_

private

Definition at line 125 of file augmentation_operator.hpp.

ri_dq_values_

sddk::mdarray<double, 3> sirius::Augmentation_operator::ri_dq_values_

private

Definition at line 126 of file augmentation_operator.hpp.

idx_

sddk::mdarray<int, 2> sirius::Augmentation_operator::idx_

private

Definition at line 128 of file augmentation_operator.hpp.

l_by_lm_

sddk::mdarray<int, 1> sirius::Augmentation_operator::l_by_lm_

private

Definition at line 130 of file augmentation_operator.hpp.

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

• augmentation_operator.hpp
• augmentation_operator.cpp