enddo
enddo
endif
+ if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5)))
if (oldion.eq.1) then
do i=1,ntyp_molec(5)
- read(iion,*) msc(i,5),restok(i,5)
+ read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
print *,msc(i,5),restok(i,5)
enddo
ip(5)=0.2
if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp)
- allocate (ichargecat(ntyp_molec(5)))
+ if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5)))
! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
if (oldion.eq.0) then
if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode