Description: Patches to the FORTRAN source . * Enable FEFF to calculate chi * Modify array dimensioning for increased capacity . Author: Carlo Segre --- ifeffit-1.2.11d.orig/src/feff6/feff.f +++ ifeffit-1.2.11d/src/feff6/feff.f @@ -117,11 +117,11 @@ c Dump out fbetac for central ato call genfmt (ipr3, critcw, sig2g, iorder) endif -c if (mchi .eq. 1) then -c call echo('Calculating chi...') -c call ff2chi (ipr4, critcw, s02, tk, thetad, icsig, -c 1 vrcorr, vicorr) -c endif + if (mchi .eq. 1) then + call echo('Calculating chi...') + call ff2chi (ipr4, critcw, s02, tk, thetad, icsig, + 1 vrcorr, vicorr) + endif call echo('Feff done. Have a nice day.') end --- ifeffit-1.2.11d.orig/src/lib/iff_show.f +++ ifeffit-1.2.11d/src/lib/iff_show.f @@ -431,8 +431,8 @@ c character*(*) s, t , messg*256 integer k, j, istrln external istrln - k = max(13, istrln(s)) - j = max(2, istrln(t)) + k = min(max(13, istrln(s)),256) + j = min(max(2, istrln(t)), 252-k) write(messg,11) s(1:k), ' = ', t(1:j) call echo(messg) 11 format('$',3a) @@ -443,8 +443,8 @@ c character*(*) s, t , messg*256 integer k, j, istrln external istrln - k = max(14, istrln(s)) - j = max(2, istrln(t)) + k = min(max(14, istrln(s)), 256) + j = min(max(2, istrln(t)), 253-k) write(messg,11) s(1:k), ': ', t(1:j) call echo(messg) 11 format (3a)