c call intcartderiv
c call checkintcartgrad
call zerograd
- aincr=1.0D-5
- write(iout,*) 'Calling CHECK_ECARTINT.'
+c aincr=1.0D-4
+ aincr=checkgrad_inc
+ write(iout,*) 'Calling CHECK_ECARTINT.',aincr
nf=0
icall=0
call geom_to_var(nvar,x)
if (.not.split_ene) then
call etotal(energia1(0))
etot1=energia1(0)
+c write (iout,*) "i",i," etot",etot," etot1",etot1
else
!- split gradient
call etotal_long(energia1(0))
if (.not.split_ene) then
call etotal(energia1(0))
etot1=energia1(0)
+c write (iout,*) "i",i," etot",etot," etot1",etot1
else
!- split gradient
call etotal_long(energia1(0))
call etotal(energia2(0))
etot2=energia2(0)
gg(i)=(etot2-etot1)/aincr
- write (iout,*) i,etot1,etot2
+c write (iout,*) i,etot1,etot2
x(i)=xi
enddo
write (iout,'(/2a)')' Variable Numerical Analytical',