[Wien] gmin and gmax in case.outputd

[Gavin Abo]

Was the change in SRC_dstart/recpr.f from "if(absk(i).gt.gmin)" to 
"if(absk(i).gt.gmin.and.lcore.eqv..false.)" for debugging or was there a 
more technical reason it changed?


Difference of recpr.f between WIEN2k 14.2 and 19.1: 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/recpr.f.png


On 7/4/2019 6:49 AM, delamora wrote:
> I find a small error in case.outputd
> At the beginning of the file I see
> =================
> gmin =    4.80000
> gmax =   12.00000
> ...................
>        KVEC(        27) =     0    0   -8  4.732978    6
>        KVEC(        28) =    -3   -3   -7    4.842637   24
> ...................
>        KVEC(       271) =     7   -1  -19 11.994038   48
>        KVEC(       272) =    11   -1  -17   11.994038   48
>         SIZE INCLUDING STAR MEMBERS =       8801
>  =>  272 FOURIER COEFFICIENTS CALCULATED UP TO GMIN <=
>        272 FOURIER COEFFICIENTS CALCULATED UP TO GMAX
>
> This last GMIN has the wrong number of "FOURIER COEFFICIENTS", it 
> gives 272 and it should be 27
>
> Pablo de la Mora
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190812/fe72660d/attachment.html>