work done on 17/04/2023
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@ -0,0 +1,2 @@
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a.out
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cross_*.dat
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@ -17,7 +17,7 @@
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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 :: inist=1 ! initial state, # refers to levels.dat
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integer, parameter :: nE=50 ! number of energies
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integer, parameter :: nE=5 ! number of energies
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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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! c=1/alpha
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@ -25,6 +25,7 @@
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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 :: 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 :: l1,l2,l1min,l1max,l2min,l2max,iE,inist,openi(Jmax+1)
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character(2) :: x1,x2,x3
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@ -60,7 +61,10 @@
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do m=1,npar ! loop over parities
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idx_p1=Jtot+m*1000
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open(idx_p1)
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open(idx_p1,status='old')
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write(6,*) 'idx_p1=', idx_p1
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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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if (nf.eq.0) then ! do nothing, only for J=0 in some cases
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@ -71,6 +75,8 @@
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do i=np_f,1,-1 ! read in reverse to start from Rmax
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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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! rewind(idx_p1)
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close(idx_p1)
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@ -164,7 +170,7 @@ c read(5,*) jai, taui, jbi ! read initial state. ja=H2O, jb=CO
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inist=0
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write(6,*) 'nlevuniq = ', 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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& then
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inist=i ! find number of level corresponding to initial state
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@ -181,6 +187,7 @@ c print*, "initial state does not exist"
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! print*,x1,x2,x3
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name_CS='cross_'//x1//'_'//x2//'__'//x3//'.dat'
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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(400,file='output_adiab',status='replace')
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@ -194,6 +201,7 @@ c print*, "initial state does not exist"
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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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write(6,*) 'ener(', iE, ') = ', ener(iE)
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! ener(1)=500d0
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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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@ -202,6 +210,7 @@ c print*, "initial state does not exist"
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probaJ=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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! write(6,*) "E = ", ener(iE), "Jtot = ", Jtot
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@ -213,7 +222,7 @@ c print*, "initial state does not exist"
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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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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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else
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@ -229,12 +238,19 @@ c print*, "initial state does not exist"
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enddo
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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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proba(j)=1d0
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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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& ' 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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stop
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endif
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else
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proba(j)=0d0
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@ -326,7 +342,10 @@ c print*, "initial state does not exist"
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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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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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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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@ -335,9 +354,13 @@ c print*, "initial state does not exist"
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endif
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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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& tauf CS"
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write(6, *) 'nlevuniq = ', 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)*((5.291772d-1)**2)
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if (crosstot(i).ne.0d0) then
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@ -0,0 +1,16 @@
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cs_adiabats_2 provided by Jérôme Loreau
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count adiabats and provide cross sections and rate coefficients for asymetric top-linear molecules
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inputs: generated from hibridon's job.eadiab and renamed and adapted
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`fort.<symmetry>00<jtot>` :
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symmetry: up to 4
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- 1 first symmetry
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- 2 second symmetry
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jtot: total angular momentum number
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lvls.dat : energy levels of the systems
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31 2 2 2 0 0 136.563
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<index> <qnum1> <qnum2> <dummy1> <summy2> <qnum3> <energy>
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ouputs:
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cross_<qnum1>_<qnum2>__<qnum3>.dat
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