corrections to numerical and sccor analytical gradient

[unres.git] / source / unres / src_MD / checkder_p.F

diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index 4d0379e..1896218 100644 (file)
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -284,7 +284,7 @@ C Check the gradient of the energy in Cartesian coordinates.
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=1.0D-5
+      aincr=1.0D-4
       write(iout,*) 'Calling CHECK_ECARTINT.'
       nf=0
       icall=0
@@ -395,6 +395,7 @@ c          call int_from_cart1(.false.)
           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))
@@ -441,6 +442,7 @@ c          write (iout,*)
           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))
@@ -686,7 +688,7 @@ cd    write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
         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',