ZPE updated printed and polyomial function can except one parameter

Trovemaster · Jan 3, 2019 · a5e4f81 · a5e4f81
1 parent fb32a8e
commit a5e4f81
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Showing 2 changed files with 6 additions and 3 deletions.
diff --git a/dipole.f90 b/dipole.f90
@@ -126,6 +126,7 @@ subroutine dm_tranint
  enddo
  end do
  !
+ if (iverbose>=2) write(out,'(/"Zero point energy (ZPE) = ",f18.6," (global zero, used for intensities)")') intensity%ZPE
  if (iverbose>=4) write(out,"(/'Partition funciton = ',f18.4,' T = ',f12.2)") intensity%part_func,intensity%temperature
  !
  endif
@@ -1211,7 +1212,6 @@ subroutine dm_intensity(Jval,iverbose)
  quantaI%iJ_ID,quantaF%iJ_ID,1,1,linestr
  !
  else
-
  !
  write(transunit,"(i12,1x,i12,2x,es10.4,4x,f16.6)") & 
  quantaF%iroot,quantaI%iroot,A_einst,nu_if

diff --git a/functions.f90 b/functions.f90
@@ -1028,11 +1028,14 @@ function poten_polynom(r,parameters) result(f)
  N = size(parameters)
  !
  v0 = parameters(1)
+ !
+ f = v0
+ !
+ if (N==1) return 
+ !
  r0 = parameters(2)
  !
  y = (r-r0)
- !
- f = v0
  do k=3,N 
  f = f + parameters(k)*y**(k-2)
  enddo