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253 lines (224 loc) · 6.61 KB
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SR.nist_inp.for
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253 lines (224 loc) · 6.61 KB
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subroutine inp_obs
open(unit=31,file='NIST_cfgs.dat',status='unknown')
open(unit=32,file='NIST_terms.dat',status='unknown')
open(unit=33,file='NIST_energies.dat',status='unknown')
open(unit=34,file='NIST_lines.dat',status='unknown')
call inp_cfgs_nist
call inp_terms_nist
call inp_lines_nist
return
end
!***********************************************************************
subroutine inp_cfgs_nist
!***********************************************************************
!
! Input of configuration list with NIST format
!
implicit none
integer MXCF
parameter (MXCF=18)
integer i,ic
integer icf,ncf
character*10 cf
common/cfbck/icf(MXCF),cf(MXCF),ncf
!... read header
do 100 i=1,3
read(31,*)
100 continue
ic=0
!... read configurations
do 200 i=1,MXCF
if(i.gt.MXCF) then
write(*,*) 'Increase MXCFN. Stop.'
stop
endif
read(31,*,end=201) icf(i),cf(i)
! print*,icf(i),cf(i)
ic=ic+1
200 continue
201 ncf=ic
! print*,ncf
close(unit=31)
return
end
!***********************************************************************
subroutine inp_terms_nist
!***********************************************************************
!
! Input of NIST terms with NIST format
!
implicit none
integer MXCF,MXTN
parameter (MXCF=18,MXTN=30)
integer i,j,iss,ill,ipp,it
character icfterms*10,islterms*3
real*8 enernist
character*200 line1,line2
character dum*1,abin*30,aion*30
integer icf,ncf
character*10 cf
integer cfe,se,le,pe,ne
real*8 ee,egre,eion
common/cfbck/icf(MXCF),cf(MXCF),ncf
common/eei_ls/se(MXTN),le(MXTN),pe(MXTN),cfe(MXTN),ee(MXTN),
| egre,ne
common/eion/eion
!... read headers
do 100 i=1,3
read(32,*)
read(33,*)
100 continue
!... read list of terms
it=0
do 200 i=1,MXTN
if(i.gt.MXTN) then
write(*,*) 'Increase MXTN. Stop.'
stop
endif
read(32,*,end=201) icfterms,islterms,enernist
do 210 j=1,ncf
if(icfterms.eq.cf(j)) then
call SLP(islterms,iss,ill,ipp)
it=it+1
cfe(it)=icf(j)
se(it)=iss
le(it)=ill
pe(it)=ipp
ee(it)=enernist
endif
210 continue
! print*,icfterms,islterms,enernist
! print*,cfe(it),se(it),le(it),pe(it),ee(it)
200 continue
201 ne=it
c... read binding and ionization energies
read(33,'(A)') line1
read(33,'(A)') line2
do 300 i=1,200
dum=line1(i:i)
if(dum.eq.'>') then
abin=line1(i+1:i+31)
aion=line2(i+1:i+31)
endif
300 continue
read(abin,*) egre
read(aion,*) eion
! print*,'binener=',egre
! print*,'ionener=',eion
close(unit=32)
close(unit=33)
return
end
!***********************************************************************
subroutine inp_lines_nist
!***********************************************************************
!
! Input of NIST lines with NIST format
!
implicit none
integer MXCF,MXTN,MXLTN
parameter (MXCF=18,MXTN=30,MXLTN=10)
integer i,j,itr
real*8 aji,ei,ek,fvalue
character acc*3,dum*1,lcf*10,ucf*10,lt*3,ut*3
integer lj,uj
integer iss,ill,ipp
integer icf,ncf
character*10 cf
integer cfe,se,le,pe,ne
real*8 ee,egre
integer lwcfe,lwse,lwle,lwpe,lwgie,upcfe,upse,uple,uppe,upgie
integer ntrane
real*8 akie,facce
common/cfbck/icf(MXCF),cf(MXCF),ncf
common/eei_ls/se(MXTN),le(MXTN),pe(MXTN),cfe(MXTN),ee(MXTN),
| egre,ne
common/eaki_ic/lwcfe(MXLTN),lwse(MXLTN),lwle(MXLTN),lwpe(MXLTN),
| lwgie(MXLTN),upcfe(MXLTN),upse(MXLTN),uple(MXLTN),
| uppe(MXLTN),upgie(MXLTN),akie(MXLTN),ntrane
common/faccbck/facce(MXLTN)
!... read header
do 100 i=1,5
read(34,*)
100 continue
itr=0
do 200 i=1,MXLTN
if(i.gt.MXLTN) then
write(*,*) 'Increase MXLTN. Stop.'
stop
endif
read(34,*,end=201) aji,acc,ei,dum,ek,lcf,lt,lj,ucf,ut,uj
! print*,aji,acc,ei,dum,ek,lcf,lt,lj,ucf,ut,uj
itr=itr+1
akie(itr)=aji
lwgie(itr)=2*lj+1
upgie(itr)=2*uj+1
call accuracy_nist(acc,fvalue)
facce(itr)=fvalue
do 210 j=1,ncf
if(lcf.eq.cf(j)) then
call SLP(lt,iss,ill,ipp)
lwcfe(itr)=icf(j)
lwse(itr)=iss
lwle(itr)=ill
lwpe(itr)=ipp
endif
if(ucf.eq.cf(j)) then
call SLP(ut,iss,ill,ipp)
upcfe(itr)=icf(j)
upse(itr)=iss
uple(itr)=ill
uppe(itr)=ipp
endif
210 continue
! write(*,*) itr,akie(itr),fvalue
! | lwcfe(itr),lwse(itr),lwle(itr),lwpe(itr),lwgie(itr),
! | upcfe(itr),upse(itr),uple(itr),uppe(itr),upgie(itr)
200 continue
201 ntrane=itr
! print*,"read ",ntrane," transitions from NIST"
close(unit=34)
return
end
!***********************************************************************
subroutine SLP(islterms,iss,ill,ipp)
!***********************************************************************
implicit none
character islterms*3
character*1 as,al,ap
integer iss,ill,ipp
as=islterms(1:1)
al=islterms(2:2)
ap=islterms(3:3)
read(as,*) iss
if(al.eq.'S') ill=0
if(al.eq.'P') ill=1
if(al.eq.'D') ill=2
if(al.eq.'F') ill=3
if(al.eq.'G') ill=4
if(al.eq.'H') ill=5
if(ap.eq.' ') ipp=0
if(ap.eq.'*') ipp=1
return
end
!***********************************************************************
subroutine accuracy_nist(acc,fvalue)
!***********************************************************************
implicit none
character*3 acc
real*8 fvalue
!... accuracy is best or equal than fvalue%
if(acc.eq.'AAA') fvalue=0.3d0
if(acc.eq.'AA') fvalue=1.d0
if(acc.eq.'A+') fvalue=2.d0
if(acc.eq.'A') fvalue=3.d0
if(acc.eq.'B+') fvalue=7.d0
if(acc.eq.'B') fvalue=10.d0
if(acc.eq.'C+') fvalue=18.d0
if(acc.eq.'C') fvalue=25.d0
if(acc.eq.'D+') fvalue=40.d0
if(acc.eq.'D') fvalue=50.d0
!... accuracy is worst or equal than fvalue%
if(acc.eq.'E') fvalue=100.d0
return
end