momdls.f90 File Reference

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Functions/Subroutines
subroutine	momdls (fparmi, iparmi, icalc, al, be, bss, iprune, spectr, work, nft, ntotal, ierr)
	Subroutine version of EPRLL family of programs. This routine is intended for use with nonlinear least-squares applications. The routine calculates a MOMD spectrum by averaging spectra for a specified number of orientation using the parameters passed in the fparm and iparm arrays. Spectra are calculated using the Conjugate Gradients version of the Lanczos algorithm. More...

Function/Subroutine Documentation

subroutine momdls	(	double precision, dimension(nfprm)	fparmi,
		integer, dimension(niprm)	iparmi,
		integer	icalc,
		double complex, dimension(ntotal)	al,
		double complex, dimension(ntotal)	be,
		integer, dimension(5,mxdim)	bss,
		integer	iprune,
		double precision, dimension(*)	spectr,
		double precision, dimension(*)	work,
		integer	nft,
		integer	ntotal,
		integer	ierr
	)

Subroutine version of EPRLL family of programs. This routine is intended for use with nonlinear least-squares applications. The routine calculates a MOMD spectrum by averaging spectra for a specified number of orientation using the parameters passed in the fparm and iparm arrays. Spectra are calculated using the Conjugate Gradients version of the Lanczos algorithm.

If the parameter specifying the number of MOMD orientations is not greater than 1, or if there is no potential defined, a single spectral calculation is carried out.

Parameters

al(mxdim)	Diagonal of tridiagonal matrix for spectrum
be(mxdim)	Off-diagonal of tridiagonal matrix for spectrum
cgerr	Residual error in CG solution vector
ntotal	Number of CG steps taken (total number for all orientations in MOMD calculations)
ierr	Error flag

Author

Written by DEB, 26-Sep-91 based on programs from DJS

Definition at line 52 of file momdls.f90.

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