KPA-preconditioned CG-preconditioner. More...

#include <GPUPreconditioner.h>

Inheritance diagram for GPUCGPreconditioner:

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Collaboration diagram for GPUCGPreconditioner:

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Public Member Functions
	preconditionerRunTimeSelectionDefinitions (GPUCGPreconditioner, "GPU") typedef struct sData

	GPUCGPreconditioner ()

	GPUCGPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

virtual std::string	description () const
	Description of the preconditioner. More...

virtual void	setup ()
	Initialize the preconditioner. More...

virtual void	finish ()
	Clean up memory etc. More...

virtual void	multiply (BlockArray< Complex > const &p, BlockArray< Complex > &q, MatrixSelection::Selection tri) const
	Multiply by the matrix equation. More...

virtual void	precondition (BlockArray< Complex > const &r, BlockArray< Complex > &z) const
	Precondition the equation. More...

Public Member Functions inherited from KPACGPreconditioner
	preconditionerRunTimeSelectionDefinitions (KPACGPreconditioner, "KPA") KPACGPreconditioner()

	KPACGPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

virtual	~KPACGPreconditioner ()

virtual void	CG_init (int iblock) const

virtual void	CG_prec (int iblock, const cArrayView r, cArrayView z) const

virtual void	CG_exit (int iblock) const

Public Member Functions inherited from CGPreconditioner
	preconditionerRunTimeSelectionDefinitions (CGPreconditioner, "cg") CGPreconditioner()

	CGPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

int	solve_block (int ill, const cArrayView r, cArrayView z) const

virtual void	CG_mmul (int iblock, const cArrayView p, cArrayView q) const

virtual Real	CG_compute_norm (const cArrayView a) const

virtual Complex	CG_scalar_product (const cArrayView a, const cArrayView b) const

virtual void	CG_axby_operation (Complex a, cArrayView x, Complex b, const cArrayView y) const

virtual void	CG_constrain (cArrayView r) const

Public Member Functions inherited from NoPreconditioner
	preconditionerRunTimeSelectionDefinitions (NoPreconditioner, "none") NoPreconditioner()

	NoPreconditioner (CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)

	~NoPreconditioner ()

virtual void	update (Real E)
	Update the preconditioner for the next energy. More...

virtual std::pair< int, int >	bstates (Real E, int l1, int l2) const
	Get the number of allowed bound states. More...

virtual void	rhs (BlockArray< Complex > &chi, int ienergy, int instate) const
	Calculate the right-hand side. More...

BlockSymBandMatrix< Complex >	calc_A_block (int ill, int illp, bool twoel=true) const

RadialIntegrals const &	rad_inner () const

RadialIntegrals const &	rad_full () const

RadialIntegrals const &	rad_panel () const

Public Member Functions inherited from PreconditionerBase
	baseClassRunTimeSelectionDefinitions (PreconditionerBase,(CommandLine const &cmd, InputFile const &inp, Parallel const &par, AngularBasis const &ang, Bspline const &bspline_inner, Bspline const &bspline_full, Bspline const &bspline_panel_x, Bspline const &bspline_panel_y)) PreconditionerBase()
	Dummy default constructor needed by the run-time selection. More...

virtual	~PreconditionerBase ()
	Virtual destructor. More...

virtual void	verbose (bool b)
	Set verbosity level. More...

Data Fields
	Data

Protected Attributes
cl_platform_id	platform_

cl_device_id	device_

cl_context	context_

cl_command_queue	queue_

cl_program	program_

std::size_t	Nlocal_

std::size_t	blocksize_

cl_mem_flags	smallDataFlags_

cl_mem_flags	largeDataFlags_

cl_kernel	mabt_

cl_kernel	mml1_

cl_kernel	mml2_dcpl_

cl_kernel	mml2_cpld_

cl_kernel	mml2_dcpl_offset_

cl_kernel	mml2_cpld_offset_

cl_kernel	axby_

cl_kernel	norm_

cl_kernel	spro_

cl_kernel	krdv_

clArray< Complex >	tmp_

clArray< Complex >	tmA_

clArray< Real >	nrm_

clArrayView< Complex >	t_inner_a_

clArrayView< Complex >	t_inner_p_

clArrayView< Complex >	S_inner_a_

clArrayView< Complex >	D_inner_a_

clArrayView< Complex >	Mm1_inner_a_

clArrayView< Complex >	Mm2_inner_a_

clArrayView< Complex >	S_inner_p_

clArrayView< Complex >	D_inner_p_

clArrayView< Complex >	Mm1_inner_p_

clArrayView< Complex >	Mm2_inner_p_

std::vector< clArrayView< Complex > >	M_L_inner_a_

std::vector< clArrayView< Complex > >	M_mLm1_inner_a_

std::vector< clArrayView< Complex > >	M_L_inner_p_

std::vector< clArrayView< Complex > >	M_mLm1_inner_p_

std::vector< clArrayView< LU_int_t > >	R_coupled_p_

std::vector< clArrayView< LU_int_t > >	R_coupled_i_

std::vector< clArrayView< Complex > >	R_coupled_x_

cl_short	nsrcseg_

cl_short	ndstseg_

Protected Attributes inherited from KPACGPreconditioner
iArray	refcount_atom_

iArray	refcount_proj_

cArrays	workspace_

Protected Attributes inherited from CGPreconditioner
iArray	n_

std::size_t	us_axby_

std::size_t	us_mmul_

std::size_t	us_norm_

std::size_t	us_prec_

std::size_t	us_spro_

Protected Attributes inherited from NoPreconditioner
Real	E_

CommandLine const *	cmd_

Parallel const *	par_

InputFile const *	inp_

AngularBasis const *	ang_

std::vector< BlockSymBandMatrix< Complex > >	A_blocks_

std::vector< std::vector< SymBandMatrix< Complex > > >	B1_blocks_

std::vector< std::vector< SymBandMatrix< Complex > > >	B2_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Cu_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Cl_blocks_

std::vector< BlockSymBandMatrix< Complex > >	E_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Fu_blocks_

std::vector< CooMatrix< LU_int_t, Complex > >	Fl_blocks_

int	max_n_

std::vector< std::pair< int, int > >	Nchan_

RadialIntegrals *	rad_inner_

RadialIntegrals *	rad_full_

RadialIntegrals *	rad_panel_

std::array< Array< cArrays >, 2 >	Xp_

std::array< Array< cArrays >, 2 >	Sp_

std::array< cArrays, 2 >	Eb_

std::array< std::vector< HlData >, 2 >	Hl_

std::shared_ptr< LUft >	luS_

Protected Attributes inherited from PreconditionerBase
bool	verbose_

Additional Inherited Members
Protected Member Functions inherited from KPACGPreconditioner
void	lock_kpa_access () const

void	unlock_kpa_access () const

Detailed Description

This nested preconditioner simplifies the Hamiltonian matrix by omitting electron-electron interaction. The block of the matrix can then be written as a sum of simple Kronecker products

\[ \mathsf{A} = E\mathsf{S}\otimes\mathsf{S} - \mathsf{H}_1\otimes\mathsf{S} - \mathsf{S}\otimes\mathsf{H}_2 \,, \]

which can be easily diagonalized (only diagonalization of the small matrices are needed) and so also inverted, which we need for solution of the equations.

Constructor & Destructor Documentation

◆ GPUCGPreconditioner() [1/2]

GPUCGPreconditioner::GPUCGPreconditioner ( )

inline

◆ GPUCGPreconditioner() [2/2]

GPUCGPreconditioner::GPUCGPreconditioner	(	CommandLine const &	cmd,
		InputFile const &	inp,
		Parallel const &	par,
		AngularBasis const &	ang,
		Bspline const &	bspline_inner,
		Bspline const &	bspline_full,
		Bspline const &	bspline_panel_x,
		Bspline const &	bspline_panel_y
	)

inline

Member Function Documentation

◆ description()

std::string GPUCGPreconditioner::description ( ) const

virtual

Simple documentation of the preconditioner.

Reimplemented from KPACGPreconditioner.

◆ finish()

void GPUCGPreconditioner::finish ( )

virtual

This function is called when the preconditioner will no longer be used to release resources. To re-enable the same preconditioner then would require a new call to setup.

Reimplemented from KPACGPreconditioner.

◆ multiply()

void GPUCGPreconditioner::multiply	(	BlockArray< Complex > const &	p,
		BlockArray< Complex > &	q,
		MatrixSelection::Selection	tri
	)		const

virtual

This function implements matrix multiplication by the matrix of the set of equations that is to be solved.

Reimplemented from NoPreconditioner.

◆ precondition()

void GPUCGPreconditioner::precondition	(	BlockArray< Complex > const &	r,
		BlockArray< Complex > &	z
	)		const

virtual

This function preconditions the equation, solving the preconditioner equation

\[ \mathbf{M}\mathbf{z} = \mathbf{r} \ . \]

It may use the MPI environment.

Reimplemented from CGPreconditioner.

◆ preconditionerRunTimeSelectionDefinitions()

GPUCGPreconditioner::preconditionerRunTimeSelectionDefinitions	(	GPUCGPreconditioner	,
		"GPU"
	)

inline

Link the structure to a disk file.

Try to load data from a disk file.

Save data to disk.

One-electron hamiltonian diagonalization.

Diagonal parts of one-electron hamiltonians.

Filename.

◆ setup()

void GPUCGPreconditioner::setup ( )

virtual

This function contains all computation intensive preparations for the preconditioner, e.g. computation of radial integrals. It may use only SMP environment.

Reimplemented from KPACGPreconditioner.

Field Documentation

◆ axby_

cl_kernel GPUCGPreconditioner::axby_

protected

◆ blocksize_

std::size_t GPUCGPreconditioner::blocksize_

protected

◆ context_

cl_context GPUCGPreconditioner::context_

protected

◆ D_inner_a_

clArrayView<Complex> GPUCGPreconditioner::D_inner_a_

protected

◆ D_inner_p_

clArrayView<Complex> GPUCGPreconditioner::D_inner_p_

protected

◆ Data

GPUCGPreconditioner::Data

◆ device_

cl_device_id GPUCGPreconditioner::device_

protected

◆ krdv_

cl_kernel GPUCGPreconditioner::krdv_

protected

◆ largeDataFlags_

cl_mem_flags GPUCGPreconditioner::largeDataFlags_

protected

◆ M_L_inner_a_

std::vector<clArrayView<Complex> > GPUCGPreconditioner::M_L_inner_a_

protected

◆ M_L_inner_p_

std::vector<clArrayView<Complex> > GPUCGPreconditioner::M_L_inner_p_

protected

◆ M_mLm1_inner_a_

std::vector<clArrayView<Complex> > GPUCGPreconditioner::M_mLm1_inner_a_

protected

◆ M_mLm1_inner_p_

std::vector<clArrayView<Complex> > GPUCGPreconditioner::M_mLm1_inner_p_

protected

◆ mabt_

cl_kernel GPUCGPreconditioner::mabt_

protected

◆ Mm1_inner_a_

clArrayView<Complex> GPUCGPreconditioner::Mm1_inner_a_

protected

◆ Mm1_inner_p_

clArrayView<Complex> GPUCGPreconditioner::Mm1_inner_p_

protected

◆ Mm2_inner_a_

clArrayView<Complex> GPUCGPreconditioner::Mm2_inner_a_

protected

◆ Mm2_inner_p_

clArrayView<Complex> GPUCGPreconditioner::Mm2_inner_p_

protected

◆ mml1_

cl_kernel GPUCGPreconditioner::mml1_

protected

◆ mml2_cpld_

cl_kernel GPUCGPreconditioner::mml2_cpld_

protected

◆ mml2_cpld_offset_

cl_kernel GPUCGPreconditioner::mml2_cpld_offset_

protected

◆ mml2_dcpl_

cl_kernel GPUCGPreconditioner::mml2_dcpl_

protected

◆ mml2_dcpl_offset_

cl_kernel GPUCGPreconditioner::mml2_dcpl_offset_

protected

◆ ndstseg_

cl_short GPUCGPreconditioner::ndstseg_

protected

◆ Nlocal_

std::size_t GPUCGPreconditioner::Nlocal_

protected

◆ norm_

cl_kernel GPUCGPreconditioner::norm_

protected

◆ nrm_

clArray<Real> GPUCGPreconditioner::nrm_

mutableprotected

◆ nsrcseg_

cl_short GPUCGPreconditioner::nsrcseg_

protected

◆ platform_

cl_platform_id GPUCGPreconditioner::platform_

protected

◆ program_

cl_program GPUCGPreconditioner::program_

protected

◆ queue_

cl_command_queue GPUCGPreconditioner::queue_

protected

◆ R_coupled_i_

std::vector<clArrayView<LU_int_t> > GPUCGPreconditioner::R_coupled_i_

protected

◆ R_coupled_p_

std::vector<clArrayView<LU_int_t> > GPUCGPreconditioner::R_coupled_p_

protected

◆ R_coupled_x_

std::vector<clArrayView<Complex> > GPUCGPreconditioner::R_coupled_x_

protected

◆ S_inner_a_

clArrayView<Complex> GPUCGPreconditioner::S_inner_a_

protected

◆ S_inner_p_

clArrayView<Complex> GPUCGPreconditioner::S_inner_p_

protected

◆ smallDataFlags_

cl_mem_flags GPUCGPreconditioner::smallDataFlags_

protected

◆ spro_

cl_kernel GPUCGPreconditioner::spro_

protected

◆ t_inner_a_

clArrayView<Complex> GPUCGPreconditioner::t_inner_a_

protected

◆ t_inner_p_

clArrayView<Complex> GPUCGPreconditioner::t_inner_p_

protected

◆ tmA_

clArray<Complex> GPUCGPreconditioner::tmA_

mutableprotected

◆ tmp_

clArray<Complex> GPUCGPreconditioner::tmp_

mutableprotected

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

src/preconditioners/GPUPreconditioner.h
src/preconditioners/GPUPreconditioner.cpp

Public Member Functions

Data Fields

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ GPUCGPreconditioner() [1/2]

◆ GPUCGPreconditioner() [2/2]

Member Function Documentation

◆ description()

◆ finish()

◆ multiply()

◆ precondition()

◆ preconditionerRunTimeSelectionDefinitions()

◆ setup()

Field Documentation

◆ axby_

◆ blocksize_

◆ context_

◆ D_inner_a_

◆ D_inner_p_

◆ Data

◆ device_

◆ krdv_

◆ largeDataFlags_

◆ M_L_inner_a_

◆ M_L_inner_p_

◆ M_mLm1_inner_a_

◆ M_mLm1_inner_p_

◆ mabt_

◆ Mm1_inner_a_

◆ Mm1_inner_p_

◆ Mm2_inner_a_

◆ Mm2_inner_p_

◆ mml1_

◆ mml2_cpld_

◆ mml2_cpld_offset_

◆ mml2_dcpl_

◆ mml2_dcpl_offset_

◆ ndstseg_

◆ Nlocal_

◆ norm_

◆ nrm_

◆ nsrcseg_

◆ platform_

◆ program_

◆ queue_

◆ R_coupled_i_

◆ R_coupled_p_

◆ R_coupled_x_

◆ S_inner_a_

◆ S_inner_p_

◆ smallDataFlags_

◆ spro_

◆ t_inner_a_

◆ t_inner_p_

◆ tmA_

◆ tmp_