Representation of the local operator. More...

#include <local_operator.hpp>

Classes
struct	v_local_index_t

Public Member Functions
	Local_operator (Simulation_context const &ctx__, fft::spfft_transform_type< T > &fft_coarse__, std::shared_ptr< fft::Gvec_fft > gvec_coarse_fft__, Potential *potential__=nullptr)
	Constructor. More...

void	prepare_k (fft::Gvec_fft const &gkvec_p__)
	Prepare the k-point dependent arrays. More...

void	apply_h (fft::spfft_transform_type< T > &spfftk__, std::shared_ptr< fft::Gvec_fft > gkvec_fft__, wf::spin_range spins__, wf::Wave_functions< T > const &phi__, wf::Wave_functions< T > &hphi__, wf::band_range br__)
	Apply local part of Hamiltonian to pseudopotential wave-functions. More...

void	apply_fplapw (fft::spfft_transform_type< T > &spfftik__, std::shared_ptr< fft::Gvec_fft > gkvec_fft__, wf::band_range b__, wf::Wave_functions< T > &phi__, wf::Wave_functions< T > hphi__, wf::Wave_functions< T > ophi__, wf::Wave_functions< T > bzphi__, wf::Wave_functions< T > bxyphi__)
	Apply local part of LAPW Hamiltonian and overlap operators. More...

T	v0 (int ispn__) const
	Apply magnetic field to the full-potential wave-functions. More...

Private Attributes
Simulation_context const &	ctx_
	Common parameters. More...

fft::spfft_transform_type< T > &	fft_coarse_
	Coarse-grid FFT driver for this operator. More...

std::shared_ptr< fft::Gvec_fft >	gvec_coarse_p_
	Distribution of the G-vectors for the FFT transformation. More...

sddk::mdarray< T, 1 >	pw_ekin_
	Kinetic energy of G+k plane-waves. More...

sddk::mdarray< T, 2 >	gkvec_cart_

std::array< std::unique_ptr< Smooth_periodic_function< T > >, 6 >	veff_vec_
	Effective potential components and unit step function on a coarse FFT grid. More...

sddk::mdarray< std::complex< T >, 1 >	vphi_
	Temporary array to store [V*phi](G) More...

sddk::mdarray< std::complex< T >, 1 >	buf_rg_
	Temporary array to store psi_{up}(r). More...

T	v0_ [2]
	V(G=0) matrix elements. More...

Detailed Description

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

Representation of the local operator.

The following functionality is implementated:

application of the local part of Hamiltonian (kinetic + potential) to the wave-functions in the PP-PW case
application of the interstitial part of H and O in the case of FP-LAPW
application of the interstitial part of effective magnetic field to the first-variational functios
remapping of potential and unit-step functions from fine to coarse mesh of G-vectors

Definition at line 207 of file local_operator.hpp.

Constructor & Destructor Documentation

◆ Local_operator()

template<typename T >

sirius::Local_operator< T >::Local_operator	(	Simulation_context const &	ctx__,
		fft::spfft_transform_type< T > &	fft_coarse__,
		std::shared_ptr< fft::Gvec_fft >	gvec_coarse_fft__,
		Potential *	potential__ = `nullptr`
	)

Constructor.

Prepares k-point independent part of the local potential. If potential is provided, it is mapped to the coarse FFT grid, otherwise the constant potential is assumed for the debug and benchmarking purposes. In the case of GPU-enabled FFT driver all effective fields on the coarse grid are copied to the device and remain there until the local operator is destroyed.

Parameters

[in]	ctx	Simulation context.
[in]	fft_coarse	Explicit FFT driver for the coarse mesh.
[in]	gvec_coarse_p	FFT-friendly G-vector distribution for the coarse mesh.
[in]	potential	Effective potential and magnetic fields \( V_{eff}({\bf r}) \) and \( {\bf B}_{eff}({\bf r}) \) on the fine FFT grid.

Definition at line 34 of file local_operator.cpp.

Member Function Documentation

◆ prepare_k()

template<typename T >

void sirius::Local_operator< T >::prepare_k ( fft::Gvec_fft const & gkvec_p__ )

Prepare the k-point dependent arrays.

Parameters

[in] gkvec_p FFT-friendly G+k vector partitioning.

Definition at line 179 of file local_operator.cpp.

◆ apply_h()

template<typename T >

void sirius::Local_operator< T >::apply_h	(	fft::spfft_transform_type< T > &	spfftk__,
		std::shared_ptr< fft::Gvec_fft >	gkvec_fft__,
		wf::spin_range	spins__,
		wf::Wave_functions< T > const &	phi__,
		wf::Wave_functions< T > &	hphi__,
		wf::band_range	br__
	)

Apply local part of Hamiltonian to pseudopotential wave-functions.

Parameters

[in]	spfftk	SpFFT transform object for G+k vectors.
[in]	gkvec_p	FFT-friendly G+k vector partitioning.
[in]	spins	Range of wave-function spins to which Hloc is applied.
[in]	phi	Input wave-functions.
[out]	hphi	Local hamiltonian applied to wave-function.
[in]	idx0	Starting index of wave-functions.
[in]	n	Number of wave-functions to which H is applied.

Spin range can take the following values:

[0, 0]: apply H_{uu} to the up- component of wave-functions
[1, 1]: apply H_{dd} to the dn- component of wave-functions
[0, 1]: apply full Hamiltonian to the spinor wave-functions

Local Hamiltonian includes kinetic term and local part of potential.

Definition at line 283 of file local_operator.cpp.

◆ apply_fplapw()

template<typename T >

void sirius::Local_operator< T >::apply_fplapw	(	fft::spfft_transform_type< T > &	spfftik__,
		std::shared_ptr< fft::Gvec_fft >	gkvec_fft__,
		wf::band_range	b__,
		wf::Wave_functions< T > &	phi__,
		wf::Wave_functions< T > *	hphi__,
		wf::Wave_functions< T > *	ophi__,
		wf::Wave_functions< T > *	bzphi__,
		wf::Wave_functions< T > *	bxyphi__
	)

Apply local part of LAPW Hamiltonian and overlap operators.

Parameters

[in]	spfftk	SpFFT transform object for G+k vectors.
[in]	gkvec_p	FFT-friendly G+k vector partitioning.
[in]	N	Starting index of wave-functions.
[in]	n	Number of wave-functions to which H and O are applied.
[in]	phi	Input wave-functions [always on CPU].
[out]	hphi	LAPW Hamiltonian applied to wave-function [CPU \|\| GPU].
[out]	ophi	LAPW overlap matrix applied to wave-function [CPU \|\| GPU].

Only plane-wave part of output wave-functions is changed.

Definition at line 477 of file local_operator.cpp.

◆ v0()

template<typename T >

T sirius::Local_operator< T >::v0 ( int ispn__ ) const

inline

Apply magnetic field to the full-potential wave-functions.

In case of collinear magnetism only Bz is applied to phi and stored in the first component of bphi. In case of non-collinear magnetims Bx-iBy is also applied and stored in the third component of bphi. The second component of bphi is used to store -Bz|phi>.

Parameters

[in]	spfftk	SpFFT transform object for G+k vectors.
[in]	phi	Input wave-functions.
[out]	bphi	Output vector of magentic field components, applied to the wave-functions.
[in]	br	Range of bands to which B is applied.

Definition at line 324 of file local_operator.hpp.

Member Data Documentation

◆ ctx_

template<typename T >

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

private

Common parameters.

Definition at line 211 of file local_operator.hpp.

◆ fft_coarse_

template<typename T >

fft::spfft_transform_type<T>& sirius::Local_operator< T >::fft_coarse_

private

Coarse-grid FFT driver for this operator.

Definition at line 214 of file local_operator.hpp.

◆ gvec_coarse_p_

template<typename T >

std::shared_ptr<fft::Gvec_fft> sirius::Local_operator< T >::gvec_coarse_p_

private

Distribution of the G-vectors for the FFT transformation.

Definition at line 217 of file local_operator.hpp.

◆ pw_ekin_

template<typename T >

sddk::mdarray<T, 1> sirius::Local_operator< T >::pw_ekin_

private

Kinetic energy of G+k plane-waves.

Definition at line 220 of file local_operator.hpp.

◆ gkvec_cart_

template<typename T >

sddk::mdarray<T, 2> sirius::Local_operator< T >::gkvec_cart_

private

Definition at line 222 of file local_operator.hpp.

◆ veff_vec_

template<typename T >

std::array<std::unique_ptr<Smooth_periodic_function<T> >, 6> sirius::Local_operator< T >::veff_vec_

private

Effective potential components and unit step function on a coarse FFT grid.

The following elements are stored in the array:

V(r) + B_z(r) (in PP-PW case) or V(r) (in FP-LAPW case)
V(r) - B_z(r) (in PP-PW case) or B_z(r) (in FP-LAPW case)
B_x(r)
B_y(r)
Theta(r) (in FP-LAPW case)
inverse of 1 + relative mass (needed for ZORA LAPW)

Definition at line 244 of file local_operator.hpp.

◆ vphi_

template<typename T >

sddk::mdarray<std::complex<T>, 1> sirius::Local_operator< T >::vphi_

private

Temporary array to store [V*phi](G)

Definition at line 247 of file local_operator.hpp.

◆ buf_rg_

template<typename T >

sddk::mdarray<std::complex<T>, 1> sirius::Local_operator< T >::buf_rg_

private

Temporary array to store psi_{up}(r).

The size of the array is equal to the size of FFT buffer.

Definition at line 251 of file local_operator.hpp.

◆ v0_

template<typename T >

T sirius::Local_operator< T >::v0_[2]

private

V(G=0) matrix elements.

Definition at line 254 of file local_operator.hpp.

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

Classes

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Local_operator()

Member Function Documentation

◆ prepare_k()

◆ apply_h()

◆ apply_fplapw()

◆ v0()

Member Data Documentation

◆ ctx_

◆ fft_coarse_

◆ gvec_coarse_p_

◆ pw_ekin_

◆ gkvec_cart_

◆ veff_vec_

◆ vphi_

◆ buf_rg_

◆ v0_