qs_condnum Module Reference

Calculation of overlap matrix condition numbers. More...

Functions/Subroutines
subroutine, public	overlap_condnum (matrixkp_s, condnum, iunit, norml1, norml2, use_arnoldi, blacs_env)
	Calculation of the overlap matrix Condition Number.

Detailed Description

Calculation of overlap matrix condition numbers.

History

Author

JGH (14.11.2016)

Function/Subroutine Documentation

overlap_condnum()

subroutine, public qs_condnum::overlap_condnum	(	type(dbcsr_p_type), dimension(:, :), pointer	matrixkp_s,
		real(kind=dp), dimension(2), intent(inout)	condnum,
		integer, intent(in)	iunit,
		logical, intent(in)	norml1,
		logical, intent(in)	norml2,
		logical, intent(in)	use_arnoldi,
		type(cp_blacs_env_type), pointer	blacs_env
	)

Calculation of the overlap matrix Condition Number.

Parameters

matrixkp_s	The overlap matrices to be calculated (kpoints, optional)
condnum	Condition numbers for 1 and 2 norm
iunit	output unit
norml1	logical: calculate estimate to 1-norm
norml2	logical: calculate estimate to 1-norm and 2-norm condition number
use_arnoldi	logical: use Arnoldi iteration to estimate 2-norm condition number
blacs_env	...

Date

07.11.2016

History

Author

JHU

Version

1.0

Definition at line 65 of file qs_condnum.F.

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