#ifdef DEBUG
write (iout,*) "gcart, gxcart, gloc before int_to_cart"
#endif
- do i=1,nct
+ do i=0,nct
do j=1,3
gcart(j,i)=gradc(j,i,icg)
gxcart(j,i)=gradx(j,i,icg)
enddo
#ifdef DEBUG
- if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+ if (i.eq.0) then
+ write (iout,'(i5,2(3f10.5,5x),4f10.5)') i,(gcart(j,i),j=1,3),
+ & (gxcart(j,i),j=1,3)
+ else if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
write (iout,'(i5,2(3f10.5,5x),4f10.5)') i,(gcart(j,i),j=1,3),
& (gxcart(j,i),j=1,3),gloc(i,icg),gloc(i+nphi,icg),
& gloc(ialph(i,1),icg),gloc(ialph(i,1)+nside,icg)
- else
+ else
write (iout,'(i5,2(3f10.5,5x),4f10.5)') i,(gcart(j,i),j=1,3),
& (gxcart(j,i),j=1,3),gloc(i,icg),gloc(i+nphi,icg)
endif