new set of inputs with modified code (half working), sent by michal just now
This commit is contained in:
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@ -10,14 +10,14 @@
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implicit none
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implicit none
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integer, parameter :: np_f=119 !number of points for function, input
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integer, parameter :: np_f=142 !number of points for function, input
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! integer, parameter :: nps=10000 !number of points we work with in the splint subroutine.
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! integer, parameter :: nps=10000 !number of points we work with in the splint subroutine.
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integer, parameter :: nlevtot=176 ! number of levels, some appear multiple times
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integer, parameter :: nlevtot=165 ! number of levels, some appear multiple times
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integer, parameter :: npar=2 ! number of parities from molscat
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integer, parameter :: npar=2 ! number of parities from molscat
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integer, parameter :: Jmin=0 ! Jtot min
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integer, parameter :: Jmin=0 ! Jtot min
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integer, parameter :: Jmax=1 ! Jtot max
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integer, parameter :: Jmax=5 ! Jtot max
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! integer, parameter :: inist=1 ! initial state, # refers to levels.dat
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! integer, parameter :: inist=1 ! initial state, # refers to levels.dat
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integer, parameter :: nE=5 ! number of energies
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integer, parameter :: nE=500 ! number of energies
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! integer, parameter :: nf=10 !number of functions in input
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! integer, parameter :: nf=10 !number of functions in input
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! double precision, parameter :: c = 137.035999 !in au,
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! double precision, parameter :: c = 137.035999 !in au,
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! c=1/alpha
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! c=1/alpha
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@ -25,7 +25,6 @@
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! double precision, parameter :: amu=1.66d-27 !in kg
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! double precision, parameter :: amu=1.66d-27 !in kg
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! double precision, parameter :: kb=1.38d-23 !in J/K
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! double precision, parameter :: kb=1.38d-23 !in J/K
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! double precision, parameter :: kb2=8.617d-05 !in eV/K
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! double precision, parameter :: kb2=8.617d-05 !in eV/K
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integer :: iostat
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integer :: i,j,k,m,idx,nf,nlevuniq,Jtot,idx_p1,idx_p2
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integer :: i,j,k,m,idx,nf,nlevuniq,Jtot,idx_p1,idx_p2
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integer :: l1,l2,l1min,l1max,l2min,l2max,iE,inist,openi(Jmax+1)
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integer :: l1,l2,l1min,l1max,l2min,l2max,iE,inist,openi(Jmax+1)
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character(2) :: x1,x2,x3
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character(2) :: x1,x2,x3
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@ -36,7 +35,7 @@
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double precision :: Rmax,fmax,ener(nE),Emin,Emax
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double precision :: Rmax,fmax,ener(nE),Emin,Emax
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double precision, allocatable :: func(:,:),proba(:)
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double precision, allocatable :: func(:,:),proba(:)
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double precision :: probalev(nlevtot,npar),probalevtot(nlevtot)
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double precision :: probalev(nlevtot,npar),probalevtot(nlevtot)
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double precision :: probaJ(Jmax+1,nlevtot) ! Jmax+1 as index J=0 won't work
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double precision :: probaJ(Jmax+1,nlevtot) ! Jmax+1 as index J=0 wont work
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double precision :: E_lev(nlevtot),sigidx(nlevtot),erel
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double precision :: E_lev(nlevtot),sigidx(nlevtot),erel
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integer :: jCO(nlevtot),jH2O(nlevtot),ja(nlevtot),jb(nlevtot)
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integer :: jCO(nlevtot),jH2O(nlevtot),ja(nlevtot),jb(nlevtot)
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integer :: tau(nlevtot),tau2(nlevtot),taui,taumax,tauf
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integer :: tau(nlevtot),tau2(nlevtot),taui,taumax,tauf
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@ -61,10 +60,7 @@
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do m=1,npar ! loop over parities
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do m=1,npar ! loop over parities
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idx_p1=Jtot+m*1000
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idx_p1=Jtot+m*1000
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open(idx_p1,status='old')
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open(idx_p1)
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write(6,*) 'idx_p1=', idx_p1
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read(idx_p1,*) nf
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read(idx_p1,*) nf
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n_adiab(Jtot+1,m)=nf ! store the number of functions for given J, parity
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n_adiab(Jtot+1,m)=nf ! store the number of functions for given J, parity
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if (nf.eq.0) then ! do nothing, only for J=0 in some cases
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if (nf.eq.0) then ! do nothing, only for J=0 in some cases
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@ -73,12 +69,8 @@
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allocate(func(np_f,nf))
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allocate(func(np_f,nf))
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! allocate(proba(nf))
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! allocate(proba(nf))
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write(6,*) 'idx_p1 = ', idx_p1
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do i=np_f,1,-1 ! read in reverse to start from Rmax
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do i=np_f,1,-1 ! read in reverse to start from Rmax
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write(6,*) 'i = ', i
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read(idx_p1,*) R(i),(func(i,j),j=1,nf)
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read(idx_p1,*) R(i),(func(i,j),j=1,nf)
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! write(6,*) 'R(', i, ') = ', R(i)
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! write(6,*) 'func( ', i,',nf=', nf,') = ', func(i,nf)
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enddo
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enddo
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! rewind(idx_p1)
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! rewind(idx_p1)
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close(idx_p1)
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close(idx_p1)
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@ -141,7 +133,7 @@
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c read(5,*) jai, taui, jbi ! read initial state. ja=H2O, jb=CO
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c read(5,*) jai, taui, jbi ! read initial state. ja=H2O, jb=CO
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open(9,file='lvls.dat',status='old')
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open(9,file='level.dat',status='old')
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read(9,*) ! determine the number of unique levels, nlevuniq
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read(9,*) ! determine the number of unique levels, nlevuniq
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nlevuniq=0
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nlevuniq=0
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do i=1,nlevtot
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do i=1,nlevtot
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@ -162,24 +154,24 @@ c read(5,*) jai, taui, jbi ! read initial state. ja=H2O, jb=CO
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jamax=maxval(ja)
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jamax=maxval(ja)
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jbmax=maxval(jb)
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jbmax=maxval(jb)
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do jai=0,9
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do jai=0,5
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taumax=2*jai+1
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taumax=2*jai+1
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! print*, "taumax=",taumax
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! print*, "taumax=",taumax
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do taui=1,taumax
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do taui=1,taumax
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do jbi=0,7
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do jbi=0,10
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! print*, jai,taui,jbi
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! print*, jai,taui,jbi
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inist=0
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inist=0
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write(6,*) 'nlevuniq = ', nlevuniq
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write(6,*) 'nlevuniq = ', nlevuniq
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do i=1,nlevuniq
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do i=1,nlevuniq
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! write(6,*) 'i = ', i
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write(6,*) 'i = ', i
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if ((ja(i).eq.jai) .and. (jb(i).eq.jbi) .and. (tau(i).eq.taui))
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if ((ja(i).eq.jai) .and. (jb(i).eq.jbi) .and. (tau(i).eq.taui))
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& then
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& then
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inist=i ! find number of level corresponding to initial state
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inist=i ! find number of level corresponding to initial state
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endif
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endif
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enddo
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enddo
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print*, "inist=", inist, "with energy", Elev(inist)
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print*, "inist=", inist, "with energy", Elev(inist)
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if (inist .ne. 0) then ! if inist =0, don't do anything (wrong parity)
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if (inist .ne. 0) then ! if inist =0, dont do anything (wrong parity)
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c print*, "initial state does not exist"
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c print*, "initial state does not exist"
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! print*, "inist=", inist
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! print*, "inist=", inist
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@ -189,7 +181,6 @@ c print*, "initial state does not exist"
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! print*,x1,x2,x3
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! print*,x1,x2,x3
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name_CS='cross_'//x1//'_'//x2//'__'//x3//'.dat'
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name_CS='cross_'//x1//'_'//x2//'__'//x3//'.dat'
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! print*, name_CS
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! print*, name_CS
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write(6, *) 'opening file ', name_CS
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open(26,file=name_CS,status='replace')
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open(26,file=name_CS,status='replace')
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open(400,file='output_adiab',status='replace')
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open(400,file='output_adiab',status='replace')
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@ -199,11 +190,10 @@ c print*, "initial state does not exist"
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Emin=1d0
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Emin=1d0
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Emax=1d3
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Emax=8d2
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do iE=1,nE ! loop over energies
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do iE=1,nE ! loop over energies
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ener(iE)=Emin+(iE-1)*(Emax-Emin)/(nE-1) !define scale for energy
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ener(iE)=Emin+(iE-1)*(Emax-Emin)/(nE-1) !define scale for energy
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write(6,*) 'ener(', iE, ') = ', ener(iE)
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! ener(1)=500d0
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! ener(1)=500d0
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write(400,*) 'energy: ',ener(iE)
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write(400,*) 'energy: ',ener(iE)
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! ener(iE)=10+(iE-1)*20d0 !define scale for energy
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! ener(iE)=10+(iE-1)*20d0 !define scale for energy
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@ -212,7 +202,6 @@ c print*, "initial state does not exist"
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probaJ=0d0
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probaJ=0d0
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crosstot=0d0
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crosstot=0d0
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write(6, *) 'Jmin=', Jmin, ' Jmax=', Jmax
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do Jtot=Jmin,Jmax ! begin loop over Jtot
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do Jtot=Jmin,Jmax ! begin loop over Jtot
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! write(6,*) "E = ", ener(iE), "Jtot = ", Jtot
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! write(6,*) "E = ", ener(iE), "Jtot = ", Jtot
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@ -224,7 +213,7 @@ c print*, "initial state does not exist"
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do m=1,npar ! loop over parities
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do m=1,npar ! loop over parities
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nf=n_adiab(Jtot+1,m)
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nf=n_adiab(Jtot+1,m)
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write(6,*) 'nf = ', nf
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if (nf.eq.0) then ! do nothing, only for J=0 for some cases
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if (nf.eq.0) then ! do nothing, only for J=0 for some cases
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else
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else
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@ -240,19 +229,12 @@ c print*, "initial state does not exist"
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enddo
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enddo
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Etot=ener(iE)+Elev(inist)
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Etot=ener(iE)+Elev(inist)
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write(6, *) 'Elev(', inist, ') = ', Elev(inist)
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write(6, *) 'iE = ', iE
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write(6, *) 'Etot = ', Etot,
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&' Ebarrier(Jtot+1,m,j)=', Ebarrier(Jtot+1,m,j)
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if (Etot.ge.Ebarrier(Jtot+1,m,j)) then
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if (Etot.ge.Ebarrier(Jtot+1,m,j)) then
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proba(j)=1d0
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proba(j)=1d0
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! if (Einf(Jtot+1,m,j).eq.Elev(inist)) then
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! if (Einf(Jtot+1,m,j).eq.Elev(inist)) then
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write(6, *) 'Einf = ', Einf(Jtot+1,m,j),
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if (abs(Einf(Jtot+1,m,j)-Elev(inist)).lt.1d-3) then
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& ' Elev =', Elev(inist)
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if (abs(Einf(Jtot+1,m,j)-Elev(inist)).lt.1d-4) then
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openi(Jtot+1)=openi(Jtot+1)+1 ! count the number of open initial channels
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openi(Jtot+1)=openi(Jtot+1)+1 ! count the number of open initial channels
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stop
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endif
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endif
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else
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else
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proba(j)=0d0
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proba(j)=0d0
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@ -344,10 +326,7 @@ c print*, "initial state does not exist"
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! enddo
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! enddo
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! enddo
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! enddo
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write(6, *) "openi(", Jtot+1, ")=", openi(Jtot+1)
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crossJ(Jtot+1,i)=openi(Jtot+1)*crossJ(Jtot+1,i)*(2d0*Jtot+1d0)
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crossJ(Jtot+1,i)=openi(Jtot+1)*crossJ(Jtot+1,i)*(2d0*Jtot+1d0)
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write(6, *) "crossJ(", Jtot+1, ", ", i,")=", crossJ(Jtot+1,i)
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crosstot(i)=crosstot(i)+crossJ(Jtot+1,i)
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crosstot(i)=crosstot(i)+crossJ(Jtot+1,i)
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if (crossJ(Jtot+1,i).ne.0d0) then
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if (crossJ(Jtot+1,i).ne.0d0) then
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write(300+i,*) ener(iE), Jtot, crossJ(Jtot+1,i)
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write(300+i,*) ener(iE), Jtot, crossJ(Jtot+1,i)
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@ -356,13 +335,9 @@ c print*, "initial state does not exist"
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endif
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endif
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enddo
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enddo
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write(6, *) "writing header"
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write(26,*)" energy jbi jai taui jbf jaf
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write(26,*)" energy jbi jai taui jbf jaf
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& tauf CS"
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& tauf CS"
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write(6, *) 'nlevuniq = ', nlevuniq
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do i=1,nlevuniq
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do i=1,nlevuniq
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write(6, *) "crosstot(", i, ")=", crosstot(i)
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crosstot(i)=crosstot(i)*pi/((2d0*jai+1d0)*(2d0*jbi+1d0)*wavek2)
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crosstot(i)=crosstot(i)*pi/((2d0*jai+1d0)*(2d0*jbi+1d0)*wavek2)
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crosstot(i)=crosstot(i)*((5.291772d-1)**2)
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crosstot(i)=crosstot(i)*((5.291772d-1)**2)
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if (crosstot(i).ne.0d0) then
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if (crosstot(i).ne.0d0) then
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@ -0,0 +1,165 @@
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1 0 0 0 0 0 0.000
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2 0 0 0 0 1 2.956
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3 0 0 0 0 2 8.869
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4 0 0 0 0 3 17.739
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5 0 0 0 0 4 29.564
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6 1 0 1 1 0 37.162
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7 1 0 1 1 1 40.118
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8 0 0 0 0 5 44.347
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9 1 0 1 1 2 46.031
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10 1 0 1 1 3 54.901
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11 0 0 0 0 6 62.085
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12 1 0 1 1 4 66.726
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13 2 0 0 2 0 70.133
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14 2 0 0 2 1 73.090
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15 2 0 0 2 2 79.003
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16 1 0 1 1 5 81.509
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17 0 0 0 0 7 82.780
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18 2 0 0 2 3 87.872
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19 2 -2 1 1 0 95.210
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20 2 -2 1 1 1 98.166
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21 1 0 1 1 6 99.247
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22 2 0 0 2 4 99.698
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23 2 -2 1 1 2 104.079
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24 0 0 0 0 8 106.432
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25 2 -2 1 1 3 112.949
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26 2 0 0 2 5 114.480
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27 1 0 1 1 7 119.942
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28 2 -2 1 1 4 124.774
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29 2 0 0 2 6 132.219
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30 0 0 0 0 9 133.040
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31 2 2 2 0 0 136.563
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32 2 2 2 0 1 139.519
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33 2 -2 1 1 5 139.557
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34 3 0 1 3 0 142.369
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35 1 0 1 1 8 143.594
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36 3 0 1 3 1 145.326
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37 2 2 2 0 2 145.432
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38 3 0 1 3 2 151.238
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39 2 0 0 2 7 152.914
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40 2 2 2 0 3 154.301
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41 2 -2 1 1 6 157.295
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42 3 0 1 3 3 160.108
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43 0 0 0 0 10 162.604
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44 2 2 2 0 4 166.127
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45 1 0 1 1 9 170.202
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46 3 0 1 3 4 171.934
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47 2 0 0 2 8 176.565
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48 2 -2 1 1 7 177.990
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49 2 2 2 0 5 180.909
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50 3 0 1 3 5 186.716
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51 2 2 2 0 6 198.648
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52 1 0 1 1 10 199.766
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53 2 -2 1 1 8 201.642
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54 2 0 0 2 9 203.173
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55 3 0 1 3 6 204.454
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56 3 -2 2 2 0 206.696
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57 3 -2 2 2 1 209.652
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58 3 -2 2 2 2 215.565
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59 2 2 2 0 7 219.343
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60 4 0 0 4 0 222.369
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61 3 -2 2 2 3 224.435
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62 3 0 1 3 7 225.150
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63 4 0 0 4 1 225.326
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64 2 -2 1 1 9 228.250
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65 4 0 0 4 2 231.239
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66 2 0 0 2 10 232.738
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67 3 -2 2 2 4 236.260
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68 4 0 0 4 3 240.108
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69 2 2 2 0 8 242.995
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70 3 0 1 3 8 248.801
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71 3 -2 2 2 5 251.043
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72 4 0 0 4 4 251.934
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73 2 -2 1 1 10 257.814
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74 4 0 0 4 5 266.716
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75 3 -2 2 2 6 268.781
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76 2 2 2 0 9 269.603
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77 3 0 1 3 9 275.409
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78 4 -2 1 3 0 276.015
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79 4 -2 1 3 1 278.971
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80 4 0 0 4 6 284.455
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81 4 -2 1 3 2 284.884
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82 3 2 3 1 0 287.299
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83 3 -2 2 2 7 289.476
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84 3 2 3 1 1 290.255
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85 4 -2 1 3 3 293.753
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86 3 2 3 1 2 296.168
|
||||||
|
87 2 2 2 0 10 299.167
|
||||||
|
88 3 0 1 3 10 304.973
|
||||||
|
89 3 2 3 1 3 305.038
|
||||||
|
90 4 0 0 4 7 305.150
|
||||||
|
91 4 -2 1 3 4 305.579
|
||||||
|
92 3 -2 2 2 8 313.128
|
||||||
|
93 4 2 2 2 0 316.467
|
||||||
|
94 3 2 3 1 4 316.863
|
||||||
|
95 4 2 2 2 1 319.424
|
||||||
|
96 4 -2 1 3 5 320.361
|
||||||
|
97 4 2 2 2 2 325.336
|
||||||
|
98 5 0 1 5 0 327.096
|
||||||
|
99 4 0 0 4 8 328.801
|
||||||
|
100 5 0 1 5 1 330.053
|
||||||
|
101 3 2 3 1 5 331.646
|
||||||
|
102 4 2 2 2 3 334.206
|
||||||
|
103 5 0 1 5 2 335.965
|
||||||
|
104 4 -2 1 3 6 338.100
|
||||||
|
105 3 -2 2 2 9 339.736
|
||||||
|
106 5 0 1 5 3 344.835
|
||||||
|
107 4 2 2 2 4 346.032
|
||||||
|
108 3 2 3 1 6 349.384
|
||||||
|
109 4 0 0 4 9 355.409
|
||||||
|
110 5 0 1 5 4 356.661
|
||||||
|
111 4 -2 1 3 7 358.795
|
||||||
|
112 4 2 2 2 5 360.814
|
||||||
|
113 3 -2 2 2 10 369.300
|
||||||
|
114 3 2 3 1 7 370.079
|
||||||
|
115 5 0 1 5 5 371.443
|
||||||
|
116 4 2 2 2 6 378.552
|
||||||
|
117 4 -2 1 3 8 382.447
|
||||||
|
118 4 0 0 4 10 384.974
|
||||||
|
119 4 -4 3 1 0 385.845
|
||||||
|
120 4 -4 3 1 1 388.802
|
||||||
|
121 5 0 1 5 6 389.181
|
||||||
|
122 3 2 3 1 8 393.731
|
||||||
|
123 4 -4 3 1 2 394.715
|
||||||
|
124 4 2 2 2 7 399.247
|
||||||
|
125 4 -4 3 1 3 403.584
|
||||||
|
126 4 -2 1 3 9 409.055
|
||||||
|
127 5 0 1 5 7 409.877
|
||||||
|
128 4 -4 3 1 4 415.410
|
||||||
|
129 5 -2 2 4 0 417.096
|
||||||
|
130 5 -2 2 4 1 420.052
|
||||||
|
131 3 2 3 1 9 420.339
|
||||||
|
132 4 2 2 2 8 422.899
|
||||||
|
133 5 -2 2 4 2 425.965
|
||||||
|
134 4 -4 3 1 5 430.192
|
||||||
|
135 5 0 1 5 8 433.528
|
||||||
|
136 5 -2 2 4 3 434.835
|
||||||
|
137 4 -2 1 3 10 438.619
|
||||||
|
138 5 -2 2 4 4 446.660
|
||||||
|
139 4 -4 3 1 6 447.931
|
||||||
|
140 4 2 2 2 9 449.507
|
||||||
|
141 3 2 3 1 10 449.903
|
||||||
|
142 5 0 1 5 9 460.136
|
||||||
|
143 5 -2 2 4 5 461.443
|
||||||
|
144 4 -4 3 1 7 468.626
|
||||||
|
145 4 2 2 2 10 479.071
|
||||||
|
146 5 -2 2 4 6 479.181
|
||||||
|
147 5 0 1 5 10 489.700
|
||||||
|
148 4 -4 3 1 8 492.277
|
||||||
|
149 4 4 4 0 0 494.643
|
||||||
|
150 4 4 4 0 1 497.600
|
||||||
|
151 5 -2 2 4 7 499.876
|
||||||
|
152 4 4 4 0 2 503.513
|
||||||
|
153 4 4 4 0 3 512.382
|
||||||
|
154 4 -4 3 1 9 518.885
|
||||||
|
155 5 -2 2 4 8 523.528
|
||||||
|
156 4 4 4 0 4 524.208
|
||||||
|
157 4 4 4 0 5 538.990
|
||||||
|
158 4 -4 3 1 10 548.450
|
||||||
|
159 5 -2 2 4 9 550.136
|
||||||
|
160 4 4 4 0 6 556.729
|
||||||
|
161 4 4 4 0 7 577.424
|
||||||
|
162 5 -2 2 4 10 579.700
|
||||||
|
163 4 4 4 0 8 601.075
|
||||||
|
164 4 4 4 0 9 627.683
|
||||||
|
165 4 4 4 0 10 657.248
|
||||||
Loading…
Reference in New Issue