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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
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
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)
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))
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)
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))
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
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',
x(i)=xi
enddo
write (iout,'(/2a)')' Variable Numerical Analytical',