?? distance.f
字號:
subroutine distance(curcom,dist) implicit none real*8 current,currenta,currentb,bbmin,fi real*8 current0,currentest,a,d,bohr,pi real*8 curcom,dist,dista,distb,distest,dif,coc common/sph/a(10),d common/hyperb/bbmin,fi data bohr/0.529177d0/ data pi/3.14159265358979d0/ current0=curcom*1.d-9 dista=3.d0/bohr distb=40.d0/bohr90 d=dista-bbmin currenta=current(0.d0,0.d0) d=distb-bbmin currentb=current(0.d0,0.d0) distest=(distb+dista)/2.d0 write(6,*)dista*bohr,distb*bohr,distest*bohr d=distest-bbmin currentest=current(0.d0,0.d0) write(6,*)currentest dif=current0-currentest coc=dif/current0 if(dabs(coc).lt.1.d-4) goto 100 if(dif.gt.0.d0) then distb=distest else dista=distest endif goto 90100 dist=distest*bohr write(6,*)'Convergence achieved' return end
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