--- /dev/null
+ subroutine check_cartgrad
+C Check the gradient of Cartesian coordinates in internal coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.DERIV'
+ include 'COMMON.SCCOR'
+ dimension temp(6,maxres),xx(3),gg(3)
+ indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
+*
+* Check the gradient of the virtual-bond and SC vectors in the internal
+* coordinates.
+*
+ aincr=1.0d-7
+ aincr2=5.0d-8
+ call cartder
+ write (iout,'(a)') '**************** dx/dalpha'
+ write (iout,'(a)')
+ do i=2,nres-1
+ alphi=alph(i)
+ alph(i)=alph(i)+aincr
+ do k=1,3
+ temp(k,i)=dc(k,nres+i)
+ enddo
+ call chainbuild
+ do k=1,3
+ gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
+ xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr))
+ enddo
+ write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
+ & i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ alph(i)=alphi
+ call chainbuild
+ enddo
+ write (iout,'(a)')
+ write (iout,'(a)') '**************** dx/domega'
+ write (iout,'(a)')
+ do i=2,nres-1
+ omegi=omeg(i)
+ omeg(i)=omeg(i)+aincr
+ do k=1,3
+ temp(k,i)=dc(k,nres+i)
+ enddo
+ call chainbuild
+ do k=1,3
+ gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
+ xx(k)=dabs((gg(k)-dxds(k+3,i))/
+ & (aincr*dabs(dxds(k+3,i))+aincr))
+ enddo
+ write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
+ & i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ omeg(i)=omegi
+ call chainbuild
+ enddo
+ write (iout,'(a)')
+ write (iout,'(a)') '**************** dx/dtheta'
+ write (iout,'(a)')
+ do i=3,nres
+ theti=theta(i)
+ theta(i)=theta(i)+aincr
+ do j=i-1,nres-1
+ do k=1,3
+ temp(k,j)=dc(k,nres+j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i-1,nres-1
+ ii = indmat(i-2,j)
+c print *,'i=',i-2,' j=',j-1,' ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dxdv(k,ii))/
+ & (aincr*dabs(dxdv(k,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3)
+ write(iout,'(a)')
+ enddo
+ write (iout,'(a)')
+ theta(i)=theti
+ call chainbuild
+ enddo
+ write (iout,'(a)') '***************** dx/dphi'
+ write (iout,'(a)')
+ do i=4,nres
+ phi(i)=phi(i)+aincr
+ do j=i-1,nres-1
+ do k=1,3
+ temp(k,j)=dc(k,nres+j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i-1,nres-1
+ ii = indmat(i-2,j)
+c print *,'ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dxdv(k+3,ii))/
+ & (aincr*dabs(dxdv(k+3,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3)
+ write(iout,'(a)')
+ enddo
+ phi(i)=phi(i)-aincr
+ call chainbuild
+ enddo
+ write (iout,'(a)') '****************** ddc/dtheta'
+ do i=1,nres-2
+ thet=theta(i+2)
+ theta(i+2)=thet+aincr
+ do j=i,nres
+ do k=1,3
+ temp(k,j)=dc(k,j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i+1,nres-1
+ ii = indmat(i,j)
+c print *,'ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dcdv(k,ii))/
+ & (aincr*dabs(dcdv(k,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ enddo
+ do j=1,nres
+ do k=1,3
+ dc(k,j)=temp(k,j)
+ enddo
+ enddo
+ theta(i+2)=thet
+ enddo
+ write (iout,'(a)') '******************* ddc/dphi'
+ do i=1,nres-3
+ phii=phi(i+3)
+ phi(i+3)=phii+aincr
+ do j=1,nres
+ do k=1,3
+ temp(k,j)=dc(k,j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i+2,nres-1
+ ii = indmat(i+1,j)
+c print *,'ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dcdv(k+3,ii))/
+ & (aincr*dabs(dcdv(k+3,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ enddo
+ do j=1,nres
+ do k=1,3
+ dc(k,j)=temp(k,j)
+ enddo
+ enddo
+ phi(i+3)=phii
+ enddo
+ return
+ end
+C----------------------------------------------------------------------------
+ subroutine check_ecart
+C Check the gradient of the energy in Cartesian coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.SCCOR'
+ common /srutu/ icall
+ dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
+ dimension grad_s(6,maxres)
+ double precision energia(0:n_ene),energia1(0:n_ene)
+ integer uiparm(1)
+ double precision urparm(1)
+ external fdum
+ icg=1
+ nf=0
+ nfl=0
+ call zerograd
+ aincr=1.0D-7
+ print '(a)','CG processor',me,' calling CHECK_CART.'
+ nf=0
+ icall=0
+ call geom_to_var(nvar,x)
+ call etotal(energia(0))
+ etot=energia(0)
+ call enerprint(energia(0))
+ call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
+ icall =1
+ do i=1,nres
+ write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+ enddo
+ do i=1,nres
+ do j=1,3
+ grad_s(j,i)=gradc(j,i,icg)
+ grad_s(j+3,i)=gradx(j,i,icg)
+ enddo
+ enddo
+ call flush(iout)
+ write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
+ do i=1,nres
+ do j=1,3
+ xx(j)=c(j,i+nres)
+ ddc(j)=dc(j,i)
+ ddx(j)=dc(j,i+nres)
+ enddo
+ do j=1,3
+ dc(j,i)=dc(j,i)+aincr
+ do k=i+1,nres
+ c(j,k)=c(j,k)+aincr
+ c(j,k+nres)=c(j,k+nres)+aincr
+ enddo
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ ggg(j)=(etot1-etot)/aincr
+ dc(j,i)=ddc(j)
+ do k=i+1,nres
+ c(j,k)=c(j,k)-aincr
+ c(j,k+nres)=c(j,k+nres)-aincr
+ enddo
+ enddo
+ do j=1,3
+ c(j,i+nres)=c(j,i+nres)+aincr
+ dc(j,i+nres)=dc(j,i+nres)+aincr
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ ggg(j+3)=(etot1-etot)/aincr
+ c(j,i+nres)=xx(j)
+ dc(j,i+nres)=ddx(j)
+ enddo
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6)
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine check_ecartint
+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'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.MD'
+ include 'COMMON.LOCAL'
+ include 'COMMON.SPLITELE'
+ include 'COMMON.SCCOR'
+ common /srutu/ icall
+ dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
+ & g(maxvar)
+ dimension dcnorm_safe(3),dxnorm_safe(3)
+ dimension grad_s(6,0:maxres),grad_s1(6,0:maxres)
+ double precision phi_temp(maxres),theta_temp(maxres),
+ & alph_temp(maxres),omeg_temp(maxres)
+ double precision energia(0:n_ene),energia1(0:n_ene)
+ integer uiparm(1)
+ double precision urparm(1)
+ external fdum
+ r_cut=2.0d0
+ rlambd=0.3d0
+ icg=1
+ nf=0
+ nfl=0
+ call intout
+c call intcartderiv
+c call checkintcartgrad
+ call zerograd
+ aincr=1.0D-5
+ write(iout,*) 'Calling CHECK_ECARTINT.'
+ nf=0
+ icall=0
+ call geom_to_var(nvar,x)
+ call etotal(energia(0))
+c do i=1,nres
+c write (iout,*) "atu?", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
+ etot=energia(0)
+ call enerprint(energia(0))
+ call flush(iout)
+ write (iout,*) "enter cartgrad"
+c do i=1,nres
+c write (iout,*) gloc_sc(1,i,icg)
+c enddo
+ call flush(iout)
+ call cartgrad
+ write (iout,*) "exit cartgrad"
+ call flush(iout)
+ icall =1
+ do i=1,nres
+ write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+ enddo
+ do j=1,3
+ grad_s(j,0)=gcart(j,0)
+ enddo
+ do i=1,nres
+ do j=1,3
+ grad_s(j,i)=gcart(j,i)
+ grad_s(j+3,i)=gxcart(j,i)
+ enddo
+ enddo
+ write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
+ do i=0,nres
+ do j=1,3
+ xx(j)=c(j,i+nres)
+ ddc(j)=dc(j,i)
+ ddx(j)=dc(j,i+nres)
+ do k=1,3
+ dcnorm_safe(k)=dc_norm(k,i)
+ dxnorm_safe(k)=dc_norm(k,i+nres)
+ enddo
+ enddo
+ do j=1,3
+ dc(j,i)=ddc(j)+aincr
+ call chainbuild_cart
+#ifdef MPI
+c Broadcast the order to compute internal coordinates to the slaves.
+c if (nfgtasks.gt.1)
+c & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+c call int_from_cart1(.false.)
+ call etotal(energia1(0))
+ etot1=energia1(0)
+!- end split gradient
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
+ dc(j,i)=ddc(j)-aincr
+ call chainbuild_cart
+c call int_from_cart1(.false.)
+ call etotal(energia1(0))
+ etot2=energia1(0)
+ ggg(j)=(etot1-etot2)/(2*aincr)
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
+ dc(j,i)=ddc(j)
+ call chainbuild_cart
+ enddo
+ do j=1,3
+ dc(j,i+nres)=ddx(j)+aincr
+ call chainbuild_cart
+c write (iout,*) "i",i," j",j," dxnorm+ and dxnorm"
+c write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
+c write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
+c write (iout,*) "dxnormnorm",dsqrt(
+c & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
+c write (iout,*) "dxnormnormsafe",dsqrt(
+c & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
+c write (iout,*)
+ call etotal(energia1(0))
+ etot1=energia1(0)
+!- end split gradient
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
+ dc(j,i+nres)=ddx(j)-aincr
+ call chainbuild_cart
+c write (iout,*) "i",i," j",j," dxnorm- and dxnorm"
+c write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
+c write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
+c write (iout,*)
+c write (iout,*) "dxnormnorm",dsqrt(
+c & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
+c write (iout,*) "dxnormnormsafe",dsqrt(
+c & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
+ call etotal(energia1(0))
+ etot2=energia1(0)
+ ggg(j+3)=(etot1-etot2)/(2*aincr)
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
+ dc(j,i+nres)=ddx(j)
+ call chainbuild_cart
+ enddo
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6),(ggg(k)/grad_s(k,i),k=1,6)
+ if (split_ene) then
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg1(k),k=1,6),(grad_s1(k,i),k=1,6),(ggg1(k)/grad_s1(k,i),
+ & k=1,6)
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg(k)+ggg1(k),k=1,6),(grad_s(k,i)+grad_s1(k,i),k=1,6),
+ & ((ggg(k)+ggg1(k))/(grad_s(k,i)+grad_s1(k,i)),k=1,6)
+ endif
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine int_from_cart1(lprn)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer ierror
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.NAMES'
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ logical lprn
+ if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+#if defined(PARINT) && defined(MPI)
+ do i=iint_start,iint_end+1
+#else
+ do i=2,nres
+#endif
+ dnorm1=dist(i-1,i)
+ dnorm2=dist(i,i+1)
+ do j=1,3
+ c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
+ & +(c(j,i+1)-c(j,i))/dnorm2)
+ enddo
+ be=0.0D0
+ if (i.gt.2) then
+ if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
+ tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+ endif
+ if (itype(i-1).ne.10) then
+ tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+ omicron(1,i)=alpha(i-2,i-1,i-1+nres)
+ omicron(2,i)=alpha(i-1+nres,i-1,i)
+ endif
+ if (itype(i).ne.10) then
+ tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+ endif
+ endif
+ omeg(i)=beta(nres+i,i,maxres2,i+1)
+ alph(i)=alpha(nres+i,i,maxres2)
+ theta(i+1)=alpha(i-1,i,i+1)
+ vbld(i)=dist(i-1,i)
+ vbld_inv(i)=1.0d0/vbld(i)
+ vbld(nres+i)=dist(nres+i,i)
+ if (itype(i).ne.10) then
+ vbld_inv(nres+i)=1.0d0/vbld(nres+i)
+ else
+ vbld_inv(nres+i)=0.0d0
+ endif
+ enddo
+
+#if defined(PARINT) && defined(MPI)
+ if (nfgtasks1.gt.1) then
+cd write(iout,*) "iint_start",iint_start," iint_count",
+cd & (iint_count(i),i=0,nfgtasks-1)," iint_displ",
+cd & (iint_displ(i),i=0,nfgtasks-1)
+cd write (iout,*) "Gather vbld backbone"
+cd call flush(iout)
+ time00=MPI_Wtime()
+ call MPI_Allgatherv(vbld(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,vbld(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather vbld_inv"
+cd call flush(iout)
+ call MPI_Allgatherv(vbld_inv(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,vbld_inv(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather vbld side chain"
+cd call flush(iout)
+ call MPI_Allgatherv(vbld(iint_start+nres),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,vbld(nres+1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather vbld_inv side chain"
+cd call flush(iout)
+ call MPI_Allgatherv(vbld_inv(iint_start+nres),
+ & iint_count(fg_rank1),MPI_DOUBLE_PRECISION,vbld_inv(nres+1),
+ & iint_count(0),iint_displ(0),MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather theta"
+cd call flush(iout)
+ call MPI_Allgatherv(theta(iint_start+1),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,theta(2),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather phi"
+cd call flush(iout)
+ call MPI_Allgatherv(phi(iint_start+1),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,phi(2),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+#ifdef CRYST_SC
+cd write (iout,*) "Gather alph"
+cd call flush(iout)
+ call MPI_Allgatherv(alph(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,alph(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather omeg"
+cd call flush(iout)
+ call MPI_Allgatherv(omeg(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,omeg(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+#endif
+ time_gather=time_gather+MPI_Wtime()-time00
+ endif
+#endif
+ do i=1,nres-1
+ do j=1,3
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=2,nres-1
+ do j=1,3
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ enddo
+ if (lprn) then
+ do i=2,nres
+ write (iout,1212) restyp(itype(i)),i,vbld(i),
+ &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
+ &rad2deg*alph(i),rad2deg*omeg(i)
+ enddo
+ endif
+ 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
+#ifdef TIMING
+ time_intfcart=time_intfcart+MPI_Wtime()-time01
+#endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine check_eint
+C Check the gradient of energy in internal coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ common /srutu/ icall
+ dimension x(maxvar),gana(maxvar),gg(maxvar)
+ integer uiparm(1)
+ double precision urparm(1)
+ double precision energia(0:n_ene),energia1(0:n_ene),
+ & energia2(0:n_ene)
+ character*6 key
+ external fdum
+ call zerograd
+ aincr=1.0D-7
+ print '(a)','Calling CHECK_INT.'
+ nf=0
+ nfl=0
+ icg=1
+ call geom_to_var(nvar,x)
+ call var_to_geom(nvar,x)
+ call chainbuild
+ icall=1
+ print *,'ICG=',ICG
+ call etotal(energia(0))
+ etot = energia(0)
+ call enerprint(energia(0))
+ print *,'ICG=',ICG
+#ifdef MPL
+ if (MyID.ne.BossID) then
+ call mp_bcast(x(1),8*(nvar+3),BossID,fgGroupID)
+ nf=x(nvar+1)
+ nfl=x(nvar+2)
+ icg=x(nvar+3)
+ endif
+#endif
+ nf=1
+ nfl=3
+cd write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar)
+ call gradient(nvar,x,nf,gana,uiparm,urparm,fdum)
+cd write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
+ icall=1
+ do i=1,nvar
+ xi=x(i)
+ x(i)=xi-0.5D0*aincr
+ call var_to_geom(nvar,x)
+ call chainbuild
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ x(i)=xi+0.5D0*aincr
+ call var_to_geom(nvar,x)
+ call chainbuild
+ call etotal(energia2(0))
+ etot2=energia2(0)
+ gg(i)=(etot2-etot1)/aincr
+ write (iout,*) i,etot1,etot2
+ x(i)=xi
+ enddo
+ write (iout,'(/2a)')' Variable Numerical Analytical',
+ & ' RelDiff*100% '
+ do i=1,nvar
+ if (i.le.nphi) then
+ ii=i
+ key = ' phi'
+ else if (i.le.nphi+ntheta) then
+ ii=i-nphi
+ key=' theta'
+ else if (i.le.nphi+ntheta+nside) then
+ ii=i-(nphi+ntheta)
+ key=' alpha'
+ else
+ ii=i-(nphi+ntheta+nside)
+ key=' omega'
+ endif
+ write (iout,'(i3,a,i3,3(1pd16.6))')
+ & i,key,ii,gg(i),gana(i),
+ & 100.0D0*dabs(gg(i)-gana(i))/(dabs(gana(i))+aincr)
+ enddo
+ return
+ end
projects / unres.git / blobdiff