Interface to linear algebra BLAS/LAPACK functions. More...

Classes
class	BLACS_grid
	BLACS grid wrapper. More...

struct	constant

class	dmatrix
	Distributed matrix. More...

class	Eigensolver
	Interface to different eigen-solvers. More...

class	Eigensolver_cuda

class	Eigensolver_dlaf

class	Eigensolver_elpa

class	Eigensolver_lapack

class	Eigensolver_magma

class	Eigensolver_magma_gpu

class	Eigensolver_scalapack

class	linalg_base
	Base class for linear algebra interface. More...

class	wrap

Enumerations
enum class	ev_solver_t { lapack , scalapack , elpa , dlaf , magma , magma_gpu , cusolver }
	Type of eigen-value solver. More...

enum class	lib_t { none , blas , lapack , scalapack , gpublas , cublasxt , magma , spla }
	Type of linear algebra backend library. More...

Functions
template<typename M >
void	setup_handler (elpa_t &handle__, int stage__, M const &m__, int na__, int nev__)

std::unique_ptr< Eigensolver >	Eigensolver_factory (std::string name__)

ev_solver_t	get_ev_solver_t (std::string name__)
	Get type of an eigen solver by name (provided as a string). More...

template<typename T >
auto	inverse_sqrt (la::dmatrix< T > &A__, int N__)
	Compute inverse square root of the matrix. More...

template<typename T >
void	check_hermitian (std::string const &name, sddk::matrix< T > const &mtrx, int n=-1)

template<typename T >
real_type< T >	check_hermitian (dmatrix< T > &mtrx__, int n__)

template<typename T >
double	check_identity (dmatrix< T > &mtrx__, int n__)

template<typename T >
double	check_diagonal (dmatrix< T > &mtrx__, int n__, sddk::mdarray< double, 1 > const &diag__)

template<typename T >
void	unitary_similarity_transform (int kind__, dmatrix< T > &A__, dmatrix< T > const &U__, int n__)

auto	get_lib_t (std::string name__)

std::string	to_string (lib_t la__)

ftn_int FORTRAN()	ilaenv (ftn_int ispec, ftn_char name, ftn_char opts, ftn_int n1, ftn_int n2, ftn_int n3, ftn_int *n4, ftn_len name_len, ftn_len opts_len)

ftn_double FORTRAN()	dlamch (ftn_char cmach, ftn_len cmach_len)

int	Csys2blacs_handle (MPI_Comm SysCtxt)

MPI_Comm	Cblacs2sys_handle (int BlacsCtxt)

void	Cblacs_gridinit (int ConTxt, const char order, int nprow, int npcol)

void	Cblacs_gridmap (int ConTxt, int usermap, int ldup, int nprow0, int npcol0)

void	Cblacs_gridinfo (int ConTxt, int nprow, int npcol, int myrow, int mycol)

void	Cfree_blacs_system_handle (int ISysCtxt)

void	Cblacs_barrier (int ConTxt, const char *scope)

void	Cblacs_gridexit (int ConTxt)

void FORTRAN()	psgemm (ftn_char transa, ftn_char transb, ftn_int m, ftn_int n, ftn_int k, ftn_single const aplha, ftn_single const A, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_single const B, ftn_int ib, ftn_int jb, ftn_int const descb, ftn_single const beta, ftn_single C, ftn_int ic, ftn_int jc, ftn_int const *descc, ftn_len transa_len, ftn_len transb_len)

void FORTRAN()	pdgemm (ftn_char transa, ftn_char transb, ftn_int m, ftn_int n, ftn_int k, ftn_double const aplha, ftn_double const A, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_double const B, ftn_int ib, ftn_int jb, ftn_int const descb, ftn_double const beta, ftn_double C, ftn_int ic, ftn_int jc, ftn_int const *descc, ftn_len transa_len, ftn_len transb_len)

void FORTRAN()	pcgemm (ftn_char transa, ftn_char transb, ftn_int m, ftn_int n, ftn_int k, ftn_complex const aplha, ftn_complex const A, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_complex const B, ftn_int ib, ftn_int jb, ftn_int const descb, ftn_complex const beta, ftn_complex C, ftn_int ic, ftn_int jc, ftn_int const *descc, ftn_len transa_len, ftn_len transb_len)

void FORTRAN()	pzgemm (ftn_char transa, ftn_char transb, ftn_int m, ftn_int n, ftn_int k, ftn_double_complex const aplha, ftn_double_complex const A, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_double_complex const B, ftn_int ib, ftn_int jb, ftn_int const descb, ftn_double_complex const beta, ftn_double_complex C, ftn_int ic, ftn_int jc, ftn_int const *descc, ftn_len transa_len, ftn_len transb_len)

void FORTRAN()	descinit (ftn_int const desc, ftn_int m, ftn_int n, ftn_int mb, ftn_int nb, ftn_int irsrc, ftn_int icsrc, ftn_int ictxt, ftn_int lld, ftn_int info)

void FORTRAN()	pctranc (ftn_int m, ftn_int n, ftn_complex alpha, ftn_complex a, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_complex beta, ftn_complex c, ftn_int ic, ftn_int jc, ftn_int const descc)

void FORTRAN()	pztranc (ftn_int m, ftn_int n, ftn_double_complex alpha, ftn_double_complex a, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_double_complex beta, ftn_double_complex c, ftn_int ic, ftn_int jc, ftn_int const descc)

void FORTRAN()	pztranu (ftn_int m, ftn_int n, ftn_double_complex alpha, ftn_double_complex a, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_double_complex beta, ftn_double_complex c, ftn_int ic, ftn_int jc, ftn_int const descc)

void FORTRAN()	pstran (ftn_int m, ftn_int n, ftn_single alpha, ftn_single a, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_single beta, ftn_single c, ftn_int ic, ftn_int jc, ftn_int const descc)

void FORTRAN()	pdtran (ftn_int m, ftn_int n, ftn_double alpha, ftn_double a, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_double beta, ftn_double c, ftn_int ic, ftn_int jc, ftn_int const descc)

ftn_int FORTRAN()	numroc (ftn_int n, ftn_int nb, ftn_int iproc, ftn_int isrcproc, ftn_int *nprocs)

ftn_int FORTRAN()	indxl2g (ftn_int indxloc, ftn_int nb, ftn_int iproc, ftn_int isrcproc, ftn_int *nprocs)

ftn_len FORTRAN()	iceil (ftn_int inum, ftn_int idenom)

void FORTRAN()	pzgemr2d (ftn_int m, ftn_int n, ftn_double_complex a, ftn_int ia, ftn_int ja, ftn_int const desca, ftn_double_complex b, ftn_int ib, ftn_int jb, ftn_int const descb, ftn_int *gcontext)

Variables
const std::string	linalg_msg_no_scalapack = "not compiled with ScaLAPACK"

Detailed Description

Interface to linear algebra BLAS/LAPACK functions.

Enumeration Type Documentation

◆ ev_solver_t

enum class sirius::la::ev_solver_t

strong

Type of eigen-value solver.

Enumerator
lapack	LAPACK.
scalapack	ScaLAPACK.
elpa	ELPA solver.
dlaf	DLA-Future solver.
magma	MAGMA with CPU pointers.
magma_gpu	MAGMA with GPU pointers.
cusolver	CUDA eigen-solver.

Definition at line 36 of file eigensolver.hpp.

◆ lib_t

enum class sirius::la::lib_t

strong

Type of linear algebra backend library.

Enumerator
none	None.
blas	CPU BLAS.
lapack	CPU LAPACK.
scalapack	CPU ScaLAPACK.
gpublas	GPU BLAS (cuBlas or ROCblas)
cublasxt	cuBlasXt (cuBlas with CPU pointers and large matrices support)
magma	MAGMA with CPU pointers.
spla	SPLA library. Can take CPU and device pointers.

Definition at line 69 of file linalg_base.hpp.

Function Documentation

◆ setup_handler()

template<typename M >

void sirius::la::setup_handler	(	elpa_t &	handle__,
		int	stage__,
		M const &	m__,
		int	na__,
		int	nev__
	)

Definition at line 18 of file eigenproblem.cpp.

◆ Eigensolver_factory()

std::unique_ptr< Eigensolver > sirius::la::Eigensolver_factory ( std::string name__ )

Definition at line 33 of file eigensolver.cpp.

◆ get_ev_solver_t()

ev_solver_t sirius::la::get_ev_solver_t ( std::string name__ )

inline

Get type of an eigen solver by name (provided as a string).

Definition at line 61 of file eigensolver.hpp.

◆ inverse_sqrt()

template<typename T >

auto sirius::la::inverse_sqrt	(	la::dmatrix< T > &	A__,
		int	N__
	)

inline

Compute inverse square root of the matrix.

As by-product, return the eigen-vectors and the eigen-values of the matrix.

Definition at line 41 of file inverse_sqrt.hpp.

◆ check_hermitian() [1/2]

template<typename T >

void sirius::la::check_hermitian	(	std::string const &	name,
		sddk::matrix< T > const &	mtrx,
		int	n = `-1`
	)

inline

Definition at line 1912 of file linalg.hpp.

◆ check_hermitian() [2/2]

template<typename T >

real_type< T > sirius::la::check_hermitian	(	dmatrix< T > &	mtrx__,
		int	n__
	)

inline

Definition at line 1945 of file linalg.hpp.

◆ check_identity()

template<typename T >

double sirius::la::check_identity	(	dmatrix< T > &	mtrx__,
		int	n__
	)

inline

Definition at line 1968 of file linalg.hpp.

◆ check_diagonal()

template<typename T >

double sirius::la::check_diagonal	(	dmatrix< T > &	mtrx__,
		int	n__,
		sddk::mdarray< double, 1 > const &	diag__
	)

inline

Definition at line 1991 of file linalg.hpp.

◆ unitary_similarity_transform()

template<typename T >

void sirius::la::unitary_similarity_transform	(	int	kind__,
		dmatrix< T > &	A__,
		dmatrix< T > const &	U__,
		int	n__
	)

inline

Perform one of the following operations: A <= U A U^{H} (kind = 0) A <= U^{H} A U (kind = 1)

Definition at line 2018 of file linalg.hpp.

◆ get_lib_t()

auto sirius::la::get_lib_t ( std::string name__ )

inline

Definition at line 89 of file linalg_base.hpp.

◆ to_string()

std::string sirius::la::to_string ( lib_t la__ )

inline

Definition at line 112 of file linalg_base.hpp.

Variable Documentation

◆ linalg_msg_no_scalapack

const std::string sirius::la::linalg_msg_no_scalapack = "not compiled with ScaLAPACK"

Definition at line 59 of file linalg.hpp.

Classes

Enumerations

Functions

Variables

Detailed Description

Enumeration Type Documentation

◆ ev_solver_t

◆ lib_t

Function Documentation

◆ setup_handler()

◆ Eigensolver_factory()

◆ get_ev_solver_t()

◆ inverse_sqrt()

◆ check_hermitian() [1/2]

◆ check_hermitian() [2/2]

◆ check_identity()

◆ check_diagonal()

◆ unitary_similarity_transform()

◆ get_lib_t()

◆ to_string()

Variable Documentation

◆ linalg_msg_no_scalapack