Richmol

Trovemaster · Jan 23, 2019 · 325f1b4 · 325f1b4
1 parent b98170f
commit 325f1b4
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Showing 2 changed files with 8,525 additions and 5 deletions.
diff --git a/dipole.f90 b/dipole.f90
@@ -348,7 +348,7 @@ subroutine dm_intensity(Jval,iverbose)
  real(rk), allocatable :: vecI(:), vecF(:)
  real(rk),allocatable :: half_linestr(:)
  !
- integer(ik) :: jind,nlevels
+ integer(ik) :: jind,nlevels,j1,j2
  !
  integer(ik) :: iroot,NlevelsI,NlevelsF,nlower,k,k_,iLF,iflag_rich
  !
@@ -429,7 +429,7 @@ subroutine dm_intensity(Jval,iverbose)
  do indI = 1, nJ
  !
  jI = Jval(indI)
- write(char_jI,'(i12)') nint(jI)
+ write(char_jI,'(i12)') min(nint(Ji),nint(jF))
  do indF = 1, nJ
  !
  jF = Jval(indF)
@@ -438,7 +438,7 @@ subroutine dm_intensity(Jval,iverbose)
  !
  if (nint(abs(jI-jF))>1.or.nint(jI+jF)==0) cycle
  !
- write(char_Jf,'(i12)') nint(jF)
+ write(char_Jf,'(i12)') max(nint(Ji),nint(jF))
  !
  ! New RICHMOL format - one file for x,y,z
  !
@@ -447,8 +447,8 @@ subroutine dm_intensity(Jval,iverbose)
  !
  call IOstart(trim(filename),richunit(indI,indF))
  !
- open(unit = richunit(indI,indF), action = 'write',status='replace' , file = filename)
- !
+ if (Jf>=Ji) &
+  open(unit = richunit(indI,indF), action = 'write',status='replace' , file = filename)
  !
  write(richunit(indI,indF),"('Start richmol format')")
  !