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
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