more cray compiler bits

src/NWints/texas/spec_calcint.F

@@ -1951,21 +1951,23 @@ c
 c===============================================================
       subroutine doquarts(isupb,isbl_size,isbl_q,ipoint,
      *                                    ijklpres,nblspec)
+      implicit real*8 (a-h,o-z)
       dimension isbl_q(*) ! dim=nquart
       dimension ijklpres(*) ! dim.=nbls
 c------------------------------------------------
 c For PNL ijklpres(ijkl) is set up to zeros at the very begining
 c------------------------------------------------
          ijklspec=0
-         do 100 iqp=1,isbl_size
+!DIR$ NEXTSCALAR
+         do iqp=1,isbl_size
          iq=isbl_q(ipoint+iqp)
-         if(iq.eq.0) go to 100
+         if(iq.ne.0) then
             ijklspec=ijklspec+1
             ijkl=iqp
 check it in:
             ijklpres(ijkl)=iq
-c
-  100    continue
+         endif
+         enddo
 c
          nblspec=ijklspec
 c

src/atomscf/atomd.F

@@ -273,6 +273,7 @@ c.......................................................................
             nbci = nbc(i)
             do l = 1 , nbci
                ll = noff + l*(l+1)/2
+CDIR$  NEXTSCALAR
                do m = 1 , l
                   mm = noff + m*(m+1)/2
                   lm = lm + 1

src/config/makefile.h

@@ -1668,7 +1668,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CATAMOUNT))
            ifeq ($(_FC),gfortran)
              FOPTIONS += -fdefault-integer-8
 	   else  ifeq ($(_FC),crayftn)
-             FOPTIONS += -d h
+             FOPTIONS += -s integer32
 	   else   
              FOPTIONS += -i4
            endif
@@ -1676,7 +1676,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CATAMOUNT))
          ifeq ($(_FC),gfortran)
            FOPTIONS += -fdefault-integer-8
          else  ifeq ($(_FC),crayftn)
-             FOPTIONS += -e h
+             FOPTIONS += -s integer64
          else
            FOPTIONS += -i8
          endif
@@ -1956,9 +1956,10 @@ endif
         EXPLICITF = TRUE
         CPP = /usr/bin/cpp  -P -C -traditional
         FCONVERT = $(CPP) $(CPPFLAGS) $< > $*.f
-        FOPTIONS   +=   
+        FOPTIONS   +=  -Ktrap=fp 
         FDEBUG   =    -g
-        FOPTIMIZE   +=   -O2
+#       FOPTIMIZE = -O2 -O scalar3,thread0,vector1,ipa0
+        FOPTIMIZE = -O2 -O scalar3,thread0,vector2,ipa2 #-rdm
       endif
       ifeq ($(_FC),craycc)
         COPTIONS   =   -O