elpadiagonalizer_module Module Reference

Diagonalizer type using ELPA backend. More...

Data Types
type	elpadiagonalizer
	Diagonalizer class. More...

Functions/Subroutines
subroutine	initialize_elpa
	Initialize the ELPA library. More...
subroutine	diagonalize_backend_elpa (this, matrix_elements, num_eigenpair, z_mat, w, all_procs, option, integrals)
	Diagonalization kernel. More...
subroutine	elpa_assert (sub, msg, err)
	Check ELPA error code. More...

Variables
integer, parameter	elpaint = c_int

Detailed Description

Diagonalizer type using ELPA backend.

Authors

J Benda

Date

2019

This module will be built only if ELPA (and ScaLAPACK) is available.

Function/Subroutine Documentation

diagonalize_backend_elpa()

subroutine elpadiagonalizer_module::diagonalize_backend_elpa	(	class(elpadiagonalizer)	this,
		class(scalapackmatrix), intent(in)	matrix_elements,
		integer, intent(in)	num_eigenpair,
		real(wp), dimension(:,:), intent(inout), allocatable	z_mat,
		real(wp), dimension(:), intent(inout), allocatable	w,
		logical, intent(in)	all_procs,
		type(options), intent(in)	option,
		class(baseintegral), intent(in)	integrals
	)

Diagonalization kernel.

Authors

J Benda

Date

2019

Perform the diagonalization of a symmetric cyclically block-distributed ScaLAPACK matrix. Use the ELPA library. It is assumed that the library has been initialized prior to this call. The eigenvectors will be stored in z_mat, eigenvalues in w, both of which will be allocated by this subroutine.

Definition at line 92 of file ELPADiagonalizer_module.f90.

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elpa_assert()

subroutine elpadiagonalizer_module::elpa_assert	(	character(len=*), intent(in)	sub,
		character(len=*), intent(in)	msg,
		integer(elpaint), intent(in)	err
	)

Check ELPA error code.

Authors

J Benda

Date

2019

Verify that the given ELPA error code is equal to ELPA_OK. If not, print the given error message and terminate the program.

Definition at line 168 of file ELPADiagonalizer_module.f90.

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initialize_elpa()

subroutine elpadiagonalizer_module::initialize_elpa

Initialize the ELPA library.

Authors

J Benda

Date

2019

Set upt the ELPA library for use. This needs to be called once at the beginning of the program. Initialization of the library selects a specific version of the API to use when communicating with the library. Currently, the API of version 20181112 is used.

Definition at line 72 of file ELPADiagonalizer_module.f90.

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Variable Documentation

elpaint

integer, parameter elpadiagonalizer_module::elpaint = c_int

Definition at line 47 of file ELPADiagonalizer_module.f90.