implicit none include "DIMENSIONS" include "COMMON.CALC-single" integer i,j,k,l,ii,nf,n,uiparm(1) double precision x(maxene) double precision rmsave(maxT),fdum,rjunk external fdum,funclik double precision quot,quotl,f,T0 /300.0d0/ character*8 ename(maxene) common /names/ ename c print *,"start" read(1,*) nene,sigma2,temper(1) nT = 1 write (2,*) "nene",nene," nT",nT," sigma",sigma2 read(1,*) (ename(i),i=1,nene) read(1,*) (weight(i),i=1,nene) c read(1,*) (iweight(i),i=1,nene) read(1,*) (mask(i),i=1,nene) c read(1,*) (temper(i),i=1,nT) i=0 do c print *,"i=",i read(1,*,end=10,err=10) ii,(enetb(j,i+1),j=1,nene),ener0(i+1), & rmstab(i+1),rjunk,rjunk,qtab(i+1) i=i+1 enddo 10 continue nconf=i do i=1,nconf entfac(i)=0.0d0 enddo write (2,*) "nconf",nconf write (2,'(i5,2x,a4,f10.5,2i5)') & (i,ename(i),weight(i),iweight(i),mask(i),i=1,nene) sigma2=sigma2*sigma2 c Transfer weights to variables call w2x(n,x) call funclik(n,x,nf,f,uiparm,rmsave,fdum) do i=1,nconf write (2,'(i5,2e15.5)') i,ener0(i),ener(i) enddo write (2,*) "rmsave",(rmsave(i),i=1,nT),"f",f call minsumsl(n,x,f) write (2,*) "n",n," x",(x(i),i=1,n) write (2,'(i5,2x,a4,f10.5,i5)') & (j,ename(j),weight(j),iweight(j),j=1,nene) write (2,*) "f",f call funclik(n,x,nf,f,uiparm,rmsave,fdum) write (2,*) "rmsave",(rmsave(i),i=1,nT),"f",f c do i=10,30 c do k=10,30 c weight(6)=0.1d0*i c weight(1)=0.1d0*k c write (2,'(i5,2x,a4,f10.5,i5)') c & (j,ename(j),weight(j),iweight(j),j=1,nene) c call funclik(nene,weight,nf,f,uiparm,rmsave,fdum) c write (2,*) "f",f c enddo c enddo stop end c------------------------------------------------------------------------------- subroutine funclik(n,x,nf,f,uiparm,rmsave,ufparm) implicit none include "DIMENSIONS" include "COMMON.CALC-single" character*8 ename(maxene) common /names/ ename integer n,nf double precision f double precision x(n) integer uiparm double precision ufparm external ufparm double precision ww(maxene),sumlik(maxT),rmsave(maxT) integer it,i,j double precision beta,over,boltz,sumQ,emin,ee, & sumover call x2w(n,x) f=0.0d0 do iT=1,nT do i=1,nene ww(i)=weight(i) enddo beta=1.0d0/(temper(iT)*1.987D-3) write (2,*) "iT",iT," temper",temper(iT)," beta",beta write (2,'(i5,2x,a4,2f10.5,i5)') c write (2,'(i5,2x,a4,2f10.5,i5,f10.5)') c & (i,ename(i),weight(i),ww(i),iweight(i),ft(iweight(i),iT), & (i,ename(i),weight(i),ww(i),iweight(i), & i=21,20+n) c write (2,*) "beta",beta emin=1.0d10 do i=1,nconf ener(i)=0.0d0 do j=1,nene ener(i)=ener(i)+ww(j)*enetb(j,i) enddo ee = ener(i)-entfac(i)/beta if (ee.lt.emin) emin=ee enddo rmsave(it)=0.0d0 sumlik(it)=0.0d0 sumQ=0.0d0 sumover=0.0d0 do i=1,nconf over=dexp(-0.5d0*rmstab(i)**2/sigma2) c if (temper(iT).gt.340.0d0) over=1.0d0-over sumover=sumover+over boltz=-beta*(ener(i)-emin)+entfac(i) c write (2,*) i,ener(i),entfac(i),rmstab(i),over,boltz, c & dexp(boltz) sumQ=sumQ+dexp(boltz) rmsave(iT)=rmsave(iT)+rmstab(i)*dexp(boltz) sumlik(iT)=sumlik(iT)+over*boltz enddo sumlik(it)=sumlik(iT)-dlog(sumQ)*sumover rmsave(iT)=rmsave(iT)/sumQ write (2,*) iT,temper(iT),rmsave(iT),sumlik(iT),sumQ,sumover c write (2,*) iT,temper(iT),rmsave(iT),sumlik(iT),sumQ,sumover f=f-sumlik(iT) enddo return end c------------------------------------------------------------------------------- subroutine grad(n,x,nf,g,uiparm,urparm,ufparm) implicit none integer n,nf,uiparm(1) double precision x(n),g(n),urparm(1),ufparm external ufparm integer i double precision xi,fplus,fminus,delta/1.0d-9/,delta2/2.0d-9/ do i=1,n xi=x(i) x(i)=xi+delta call funclik(n,x,nf,fplus,uiparm,urparm,ufparm) x(i)=xi-delta call funclik(n,x,nf,fminus,uiparm,urparm,ufparm) g(i)=(fplus-fminus)/delta2 c write(2,*) i,fplus,fminus,g(i) enddo return end c------------------------------------------------------------------------------- double precision function fdum() fdum=0.0d0 return end c------------------------------------------------------------------------------- logical function stopx(idum) integer idum stopx=.false. return end c------------------------------------------------------------------------------- subroutine x2w(n,x) include "DIMENSIONS" include "COMMON.CALC-single" integer n,i,ii double precision x(n) double precision fabs ii=0 do i=1,nene if (mask(i).gt.0) then ii=ii+1 weight(i)=fabs(x(ii)) endif enddo return end c------------------------------------------------------------------------------- subroutine w2x(n,x) include "DIMENSIONS" include "COMMON.CALC-single" integer n,i,ii double precision x(maxene) ii=0 do i=1,nene if (mask(i).gt.0) then ii=ii+1 x(ii)=weight(i) endif enddo n=ii return end c------------------------------------------------------------------------------- double precision function fabs(x) double precision x double precision a /1.0d4/ if (dabs(x).gt.1.0d-2) then fabs = dabs(x) else fabs = dlog(dexp(a*x)+dexp(-a*x))/a endif return end