Thanks a lot for that Jonathon. The code is helping me understand the algorithm, in particular the implementation of the double sum.
Currently in the process of reproducing it in python to get around my essentially complete lack of knowledge in fortran so I can properly understand it. On Thu, 16 May 2024 at 22:44, Jonathan WRIGHT <wri...@esrf.fr> wrote: > Dear Matthew > > That fortran snippet was corrected in Appendix 1 of Andreev's paper here: > > https://doi.org/10.1107/S002188989300891X > > It is a shame that implicit none was not part of fortran 77. The google > search > resul leading me to that was: > > > https://www.researchgate.net/publication/359342753_Program_RietESD_for_correction_of_estimated_standard_deviations_obtained_in_Rietveld-refinement_programs > > https://www.iucr.org/resources/other-directories/software/rietesd > > Presumably similar things are computed as SCOR in fullprof output list > files > (Serial CORelation). There is some discussion in Hill and Madsen: > > https://doi.org/10.1107/S0021889886090076 > > ... who give the citations for Pawley 1980 and Scott 1983 to locate the > origins > of those estimates. > > Best regards, > > Jon > > > > On 14/05/2024 10:56, Matthew Rowles wrote: > > Hi all > > > > Just been reading Berar & Lelann (J Appl Cryst 24:1-5). > > > > In the paper's appendix, there is some Fortran code implementing their > ESD > > multiplier calculation. > > This code was added to the end of the CHISQ subroutine in DBW3.2 > > > > I'm interested in line 10: > > COREL = (DEL**2/Y(I)) + CD > > > > Should CD be XD? Is this a typo? > > > > If not, does anyone know what CD represents? > > > > image.png > > > > > > Thanks > > > > > > Matthew > > > > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com> > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
