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SR.as_inp.for
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362 lines (329 loc) · 9.81 KB
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!***********************************************************************
subroutine inp_das()
!***********************************************************************
IMPLICIT REAL*8 (A-H,O-P,R-Z)
IMPLICIT INTEGER*4 (I-N)
IMPLICIT INTEGER*4 (Q)
integer DMX
parameter (DMX=100)
integer NMX
parameter (NMX=45)
integer i,ic
real*8 linp
character*250 line
CHARACTER(LEN=8) TITLE,RTITLE
CHARACTER(LEN=5) RAD
CHARACTER(LEN=4) PHASE,RUN
CHARACTER(LEN=4) CUP,BORN,BASIS
CHARACTER(LEN=3) CPU,TARGET
CHARACTER(LEN=1) XDR
CHARACTER(LEN=3) RADOUT,POTOUT,POTL,ORTHOG,STONLZ,FAC,MIXBV
CHARACTER(LEN=4) POTIN,PPOT
CHARACTER(LEN=6) PRINT,TCC
real*8 ALFD(3),RCUT(3)
character*250 das
integer ndas
real*8 lam
integer nvlam,ips,ntlam
common/dasbck/das(DMX),ndas
common/salgebbck/MXVORB,MXCONF,KUTSO,RAD,CUP
common/sminimbck/ALFD,RCUT,NZION,MAXE,NLAM,MCFMX,ORTHOG
common/lambck/lam(NMX),nvlam,ips,ntlam
common/laminpbck/linp(DMX)
namelist/SALGEB/
X BASIS,BDISK,BFOT,BORN,BPASS,
X CPU,CUP,
X ECNTRB,
X FACTJ,FACTL,
X ICFG,IDIAG,IDW,IFILL,INAST,INASTJ,IPAR,ISCALR,ITANAL,
X J2MIN,J2MAX,JNAST,IJNAST, !RM STGJK VARIABLES
X K1,K2,KCOR1,KCOR2,KCUT,KCUT0,KCUTCC,KCUTI,KCUTP,KORB1,KORB2,
X KPOL0,KPOLE,KPOLM,KSUBCF,KUTDSK,KUTM1,KUTOO,KUTOOX,KUTSO,
X KUTSS,KUTSSX,
X LCMIN,LCON,LCON0,LCONI,LCONDW,LCONDWJ,LMAX
X,LRGLAM,LVMIN,LVMAX,LXTRA,
X MBP1MX,MBP2MX,MEKVMX, !NOT FOR USER JOE TO MESS WITH
X MAXJFS,MAXLAM,MXLAMX,MAXLX,MAXLOO,MCFSS,MDEL,MENGB,
X MINJT,MAXJT,MINJTP,MAXJTP,
X MINLT,MAXLT,MINLTP,MAXLTP,MINLTS,MAXLTS,
X MINST,MAXST,MINSTP,MAXSTP,MINSTS,MAXSTS,
X MODE,MPRINT,MSTART,MSTRT0,MXCCF,MXCONF,MXVORB,
X NAST,NASTJ,NASTJP,NASTP,NASTS,
X NMETA,NMETAJ,NMETAG,NMETGJ,NXTRA,
X PHASE,
X QCL0,QCS0,QCUT,QQCUT,
X RAD,RTITLE,RUN,
X TARGET,TITLE,
X XDR
NAMELIST/SMINIM/
X AJUSTX,ALAV,ALFD,ATM,
X BALAN,
X CMXLSA,CMXLSR,CMXICA,CMXICR,
X DHNS0,
X ECNTRB,ECORR,EIMXLS,EIMXIC,ESKPL,ESKPH,
X FAC,
X ibreit,IBWRM,ICAV,IDIAG,IFIX,IGAGR,IGAUGE,IMAXIT,INCLUD,INUKE,
X IOPTIM,IORT,IPOLFN,IREL,irtard,ISHFTLS,ISHFTIC,ITANAL,ITOL,
X IWGHT,IXTRA,IZESP,
X JPRINT,JRAD,JLOWMN,JLOWMX,JUPMN,JUPMX,
X KCUT,KTCC,KUTCA,
X LLOWMN,LLOWMX,LUPMN,LUPMX,
X M,MAXE,MAXLAM,MCFMX,MCFSTO,MDELE,MDEN,MEXPOT,MEXTRE,MGRP,MHF,
X MIXBV,MPNCH,MPRINT,MPSEUD,MRAD,MRED,MSTEP,MULTS,
X NDEN,NFIX,NLAM,NLAMD,NLAMQ,NMETAP,NMETAPJ,NMETAR,NMETARJ,NOCC,
X NPE,NRSLMX,NVAR,NVARD,NVARQ,NZION,
X ORTHOG,
X POTIN,POTL,POTOUT,PPOT,PRINT,
X QED,
X RAD,RADOUT,RCAV,RCUT,RMIN1,RMIN2,RNUKE,RZERO,
X SCALER,SKIN,STOLB,STONLZ,
X TCC,TINORB,TK0,TOLB,TOLE,TOLTCC,TVARY,
X WLG1,WLG2,
X xmax,
X ZESP
MCFMX=0
ic=0
do 100 i=1,DMX
read(20,'(A)',end=101) line
ic=ic+1
das(i)=line
! write(111,'(A)') das(i) !test
linp(i)=1.d0
100 continue
101 ndas=ic
rewind(20)
NZION=0
ips=0
read(20,SALGEB)
read(20,SMINIM)
ntlam=NLAM
read(20,*) (linp(i),i=1,ntlam)
do 200 i=1,ntlam
! print*,i,linp(i)
if(linp(i).lt.0) then
ips=i
goto 201
endif
200 continue
201 close(unit=20)
c print*,'pseudos starting at',ips
return
end
!***********************************************************************
subroutine inp_comp
!***********************************************************************
c...later open(unit=41,file='ols',status='unknown')
c...later open(unit=42,file='oic',status='unknown')
call inp_ols_as()
call inp_oic_as()
return
end
!***********************************************************************
subroutine inp_ols_as()
!***********************************************************************
implicit none
integer MXT,MXTT
parameter (MXT=150,MXTT=200)
character line*80,dum*2,dum2*6,aterm*6,aegr*15
integer i,j,itr,ss,ll,jmin,jmax,gi
integer nconfigs
real*8 aak
integer k,t(MXT)
integer upcf,upw,upt,lwt,lwcf,lww
integer lwcfc(MXTT),lwsc(MXTT),lwlc(MXTT),lwpc(MXTT),!lwgic(MXTT),
| upcfc(MXTT),upsc(MXTT),uplc(MXTT),uppc(MXTT),!upgic(MXTT),
| ntranc
real*8 akic(MXTT)
integer ierr
integer sc,lc,pc,cfc,gic,nc
real*8 ec,egrc
common/errlogbck/ierr
common/cei_ls/sc(MXT),lc(MXT),pc(MXT),cfc(MXT),gic(MXT),ec(MXT),
| egrc,nc
if (ierr.eq.1) goto 999
open(unit=41,file='ols',status='unknown')
!... read configurations
read(41,*)
read(41,'(A)') line
do 100 i=1,80
dum=line(i:i+1)
if(dum.eq.'CF') then
dum=line(i-2:i-1)
goto 101
endif
100 continue
101 read(dum,*) nconfigs
do 110 i=1,nconfigs+3
read(41,*)
110 continue
!... read ground energy, energy levels and quantum numbers
read(41,'(A)') line
do 200 i=1,80
dum2=line(i:i+6)
if(dum2.eq.'NTERM=') then
aterm=line(i+7:i+12)
elseif(dum2.eq.'E1/RY=') then
aegr=line(i+7:i+23)
goto 201
endif
200 continue
201 read(aterm,*) nc
read(aegr,*) egrc
read(41,*)
if (nc.ge.MXT) then
write(*,*) 'Increase MXT. Stop.'
stop
endif
do 210 i=1,nc
read(41,*) k,t(i),ss,lc(i),cfc(i),ec(i)
sc(i)=abs(ss)
if(ss.lt.0) pc(i)=1
if(ss.gt.0) pc(i)=0
210 continue
read(41,*)
read(41,*)
!... compute statistic weigth gi
do 220 i=1,nc
ss=(sc(i)-1)/2
ll=lc(i)
jmin=abs(ss-ll)
jmax=ss+ll
gi=0
do 230 j=jmin,jmax,1
gi=gi+2*j+1
230 continue
gic(i)=gi
220 continue
!... read computed transition data
itr=0
do 300 i=1,MXTT
if(i.gt.MXTT) then
write(*,*) 'Increase MXTT. Stop.'
stop
endif
read(41,*,end=301) upcf,upt,upw,lwcf,lwt,lww,aak
if(aak.eq.0.d0) goto 300
itr=itr+1
akic(itr)=aak
do 310 j=1,nc
if(upt.eq.t(j)) then
upcfc(itr)=cfc(j)
upsc(itr)=sc(j)
uplc(itr)=lc(j)
uppc(itr)=pc(j)
endif
if(lwt.eq.t(j)) then
lwcfc(itr)=cfc(j)
lwsc(itr)=sc(j)
lwlc(itr)=lc(j)
lwpc(itr)=pc(j)
endif
310 continue
300 continue
301 ntranc=itr
close(unit=41)
return
999 return
end
!***********************************************************************
subroutine inp_oic_as()
!***********************************************************************
implicit none
integer MXL,MXLT
parameter(MXL=400,MXLT=3500)
character line*80,dum*2,dum2*7,alev*6,aegr*15
integer i,j,ss,jj,itr
integer nconfigs,nlevels
real*8 egr,aak
integer k,lv(MXL),tt,is(MXL),il(MXL),igi(MXL),ip(MXL),icf(MXL)
real*8 dek(MXL)
integer upcf,upw,uplv,lwlv,lwcf,lww
integer ierr
integer lwcfc,lwsc,lwlc,lwpc,lwgic,upcfc,upsc,uplc,uppc,upgic
integer ntranc
real*8 akic
common/errlogbck/ierr
common/caki_ic/lwcfc(MXLT),lwsc(MXLT),lwlc(MXLT),lwpc(MXLT),
| lwgic(MXLT),upcfc(MXLT),upsc(MXLT),uplc(MXLT),
| uppc(MXLT),upgic(MXLT),akic(MXLT),ntranc
if (ierr.eq.1) goto 999
open(unit=42,file='oic',status='unknown')
c... read configurations
read(42,*)
read(42,'(A)') line
do 100 i=1,80
dum=line(i:i+1)
if(dum.eq.'CF') then
dum=line(i-2:i-1)
goto 101
endif
100 continue
101 read(dum,*) nconfigs
do 110 i=1,nconfigs+3
read(42,*)
110 continue
c... read ground energy, energy levels and quantum numbers
read(42,'(A)') line
do 200 i=1,80
dum2=line(i:i+6)
if(dum2.eq.'NLEVEL=') then
alev=line(i+7:i+12)
elseif(dum2.eq.'E1/RY= ') then
aegr=line(i+7:i+23)
goto 201
endif
200 continue
201 read(alev,*) nlevels
read(aegr,*) egr
read(42,*)
if (nlevels.ge.MXL) then
write(*,*) 'Increase MXL. Stop.'
stop
endif
do 210 i=1,nlevels
read(42,*) k,lv(i),tt,ss,il(i),jj,icf(i),dek(i)
is(i)=abs(ss)
igi(i)=jj+1
if(ss.lt.0) ip(i)=1
if(ss.gt.0) ip(i)=0
210 continue
read(42,*)
read(42,*)
c... read computed transition data
itr=0
do 300 i=1,MXLT
if(i.gt.MXLT) then
write(*,*) 'Increase MXLT. Stop.'
stop
endif
read(42,*,end=301) upcf,uplv,upw,lwcf,lwlv,lww,aak
itr=itr+1
akic(itr)=dabs(aak)
do 310 j=1,nlevels
if(uplv.eq.lv(j)) then
upcfc(itr)=icf(j)
upsc(itr)=is(j)
uplc(itr)=il(j)
uppc(itr)=ip(j)
upgic(itr)=igi(j)
endif
if(lwlv.eq.lv(j)) then
lwcfc(itr)=icf(j)
lwsc(itr)=is(j)
lwlc(itr)=il(j)
lwpc(itr)=ip(j)
lwgic(itr)=igi(j)
endif
310 continue
! if (lwcfc(itr).eq.1) then
! write(*,*) itr,akic(itr),
! | lwcfc(itr),lwsc(itr),lwlc(itr),lwpc(itr),lwgic(itr),
! | upcfc(itr),upsc(itr),uplc(itr),uppc(itr),upgic(itr)
! endif
300 continue
301 ntranc=itr
! print*,"read ",ntranc," transitions from AS"
close(unit=42)
return
999 return
end