C Check the gradient of Cartesian coordinates in internal coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
* Check the gradient of the virtual-bond and SC vectors in the internal
* coordinates.
*
- aincr=1.5d-7
- aincr2=2.5d-8
+ print '("Calling CHECK_ECART",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
+ aincr2=0.5d0*aincr
call cartder
write (iout,'(a)') '**************** dx/dalpha'
write (iout,'(a)')
C Check the gradient of the energy in Cartesian coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
nf=0
nfl=0
call zerograd
- aincr=1.0D-7
- print '(a)','CG processor',me,' calling CHECK_CART.'
+ print '("Calling CHECK_ECART",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
nf=0
icall=0
call geom_to_var(nvar,x)
c call intcartderiv
c call checkintcartgrad
call zerograd
- aincr=8.0D-7
- write(iout,*) 'Calling CHECK_ECARTINT.'
+c aincr=8.0D-7
+c aincr=1.0D-7
+ print '("Calling CHECK_ECARTINT",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_ECARTINT",1pd12.3)') aincr
nf=0
icall=0
call geom_to_var(nvar,x)
write (iout,*) "exit cartgrad"
call flush(iout)
icall =1
+ write (iout,*) "gcard and gxcart"
do i=1,nres
- write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+ write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+ & (gxcart(j,i),j=1,3)
enddo
do j=1,3
grad_s(j,0)=gcart(j,0)
C Check the gradient of energy in internal coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
character*6 key
external fdum
call zerograd
- aincr=1.0D-7
- print '(a)','Calling CHECK_INT.'
+c aincr=1.0D-7
+ print '("Calling CHECK_INT",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_INT",1pd12.3)') aincr
nf=0
nfl=0
icg=1
xi=x(i)
x(i)=xi-0.5D0*aincr
call var_to_geom(nvar,x)
- call chainbuild
+ call chainbuild_extconf
call etotal(energia1(0))
etot1=energia1(0)
x(i)=xi+0.5D0*aincr
call var_to_geom(nvar,x)
- call chainbuild
+ call chainbuild_extconf
call etotal(energia2(0))
etot2=energia2(0)
gg(i)=(etot2-etot1)/aincr