[Wien] WIEN2k 12 fft_modules symmetry

2012-07-30 Thread Peter Blaha
Yes, I can confirm that the missing real*8 in pimach is a bug, even when it does not show up in optimized compilations. One should insert IMPLICIT REAL*8 (A-H,O-Z) in function pimach (bottom of SRC_lapw0/fftpack_helpers.f file). As L.Marks already pointed out, the kurki.f problem is not really

[Wien] WIEN2k 12 fft_modules symmetry

2012-07-29 Thread Gavin Abo
Thanks, Prof. Marks. Your explanation is better than mine. Yes, almost certainly the default -r4 is used for -O2, but by luck it is not truncating the variable. By the way, do you think it is also by luck that the ifort compiler produces an x symmetry executable that does not crash with a

[Wien] WIEN2k 12 fft_modules symmetry

2012-07-29 Thread Laurence Marks
If the first declaration is lm(2,49) then in later ones it does not matter (in standard fortran) if it is declared lm(2,1), lm(2,*) or lm(2,48) -- although lm(2,50) could be problematic. The reason is that the size of the array is 2*49 and so long as this is not exceeded everything is fine -- the