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fix to suit mzoltowski's data coming from hibridon

This commit is contained in:
Guillaume Raffy 2023-06-06 10:15:25 +02:00
parent a299013dc2
commit 4e07b09401
2 changed files with 12 additions and 5 deletions
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7
cs_adiabats_2.f90
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@ -134,7 +134,7 @@ program findmax
nlevuniq=0 nlevuniq=0
do i=1,nlevtot do i=1,nlevtot
write (6,*) 'i = ', i write (6,*) 'i = ', i
read(9,*) sigidx(i),jH2O(i),tau2(i),bid, bid,jCO(i),E_lev(i) read(9,*) sigidx(i),jH2O(i),tau2(i),bid, bid,jCO(i),E_lev(i) ! hibridon's output format
write (6,*) 'sigidx = ', sigidx(i) write (6,*) 'sigidx = ', sigidx(i)
if (sigidx(i).ne.sigidx(i-1)) then if (sigidx(i).ne.sigidx(i-1)) then
nlevuniq=nlevuniq+1 nlevuniq=nlevuniq+1
@ -151,9 +151,9 @@ program findmax
jbmax=maxval(jb) jbmax=maxval(jb)
do jai=0,5 do jai=0,5
taumax=2*jai+1 ! taumax=2*jai+1
! print*, "taumax=",taumax ! print*, "taumax=",taumax
do taui=1,taumax do taui=-4,4,2 ! for mzoltowski
do jbi = 0,10 do jbi = 0,10
! print*, jai,taui,jbi ! print*, jai,taui,jbi
@ -167,6 +167,7 @@ program findmax
enddo enddo
print*, "inist=", inist, "with energy", Elev(inist) print*, "inist=", inist, "with energy", Elev(inist)
if (inist .ne. 0) then ! if inist =0, dont do anything (wrong parity) if (inist .ne. 0) then ! if inist =0, dont do anything (wrong parity)
! stop
! print*, "initial state does not exist" ! print*, "initial state does not exist"
! print*, "inist=", inist ! print*, "inist=", inist

10
readme.md
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@ -9,8 +9,14 @@ inputs: generated from hibridon's job.eadiab and renamed and adapted
- 2 second symmetry - 2 second symmetry
jtot: total angular momentum number jtot: total angular momentum number
lvls.dat : energy levels of the systems lvls.dat : energy levels of the systems
31 2 2 2 0 0 136.563 31 2 2 2 0 0 136.563
<index> <qnum1> <qnum2> <dummy1> <summy2> <qnum3> <energy> <index> <qnum1> <qnum2> <dummy1> <summy2> <qnum3> <energy>
ouputs: bastst=TRUE
cross_<qnum1>_<qnum2>__<qnum3>.dat # J1 IS KP KO J2 Eint(cm-1) Coeffs
outputs:
cross_<qnum1>_<qnum2>__<qnum3>.dat