diff --git a/tools/eam_database/create.f b/tools/eam_database/create.f index 2bdf49dd0d..528b4251db 100644 --- a/tools/eam_database/create.f +++ b/tools/eam_database/create.f @@ -73,8 +73,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes) rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes) else - do 1 i=1,27 -1 read(10,*)vtmp + do i=1,27 + read(10,*)vtmp + end do goto 11 endif close(10) @@ -94,28 +95,29 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc rst=0.5 dr=rc/(nr-1.0) fmax=-1.0 - do 3 i1=1,ntypes - do 3 i2=1,i1 - if ( i1 .eq. i2) then - do 4 i=1,nr - r=(i-1.0)*dr - if (r .lt. rst) r=rst - call prof(i1,r,fvalue) - if (fmax .lt. fvalue) fmax=fvalue - rhor(i,i1)=fvalue - call pair(i1,i2,r,psi) - z2r(i,i1,i2)=r*psi -4 continue - else - do 5 i=1,nr - r=(i-1.0)*dr - if (r .lt. rst) r=rst - call pair(i1,i2,r,psi) - z2r(i,i1,i2)=r*psi - z2r(i,i2,i1)=z2r(i,i1,i2) -5 continue - endif -3 continue + do i1=1,ntypes + do i2=1,i1 + if ( i1 .eq. i2) then + do i=1,nr + r=(i-1.0)*dr + if (r .lt. rst) r=rst + call prof(i1,r,fvalue) + if (fmax .lt. fvalue) fmax=fvalue + rhor(i,i1)=fvalue + call pair(i1,i2,r,psi) + z2r(i,i1,i2)=r*psi + end do + else + do i=1,nr + r=(i-1.0)*dr + if (r .lt. rst) r=rst + call pair(i1,i2,r,psi) + z2r(i,i1,i2)=r*psi + z2r(i,i2,i1)=z2r(i,i1,i2) + end do + endif + end do + end do rhom=fmax if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax if (rhom .lt. 100.0) rhom=100.0 @@ -239,10 +241,11 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc 10 continue 11 format(i5,2g15.5,a8) 12 format(5e24.16) - do 13 i1=1,ntypes - do 13 i2=1,i1 - write(1,12)(z2r(i,i1,i2),i=1,nr) -13 continue + do i1=1,ntypes + do i2=1,i1 + write(1,12)(z2r(i,i1,i2),i=1,nr) + end do + end do close(1) return end