diff options
Diffstat (limited to 'Molquery.f')
| -rwxr-xr-x | Molquery.f | 18 |
1 files changed, 9 insertions, 9 deletions
@@ -17,12 +17,12 @@ c****************************************************************************** c*****the species is an atom: c*****search for it in the list of elements done in M.E. - if (atom1(lim1line) .lt. 100.) then - if (neq .eq. 0) then + if (atom1(lim1line) < 100.) then + if (neq == 0) then return else do n=1,neq - if (iabatom .eq. iorder(n)) molflag = 1 + if (iabatom == iorder(n)) molflag = 1 return enddo endif @@ -31,7 +31,7 @@ c*****search for it in the list of elements done in M.E. c*****the species is a molecule: c*****halt if M.E. wasn't done or didn't include this species else - if (neq .eq. 0) then + if (neq == 0) then lscreen = lscreen + 2 write (array,1001) iabatom call prinfo (lscreen) @@ -41,9 +41,9 @@ c*****halt if M.E. wasn't done or didn't include this species iaa = ia ibb = ib do n=1,neq - if (ia.eq.iorder(n) .or. ib.eq.iorder(n)) molflag = ia + if (ia==iorder(n) .or. ib==iorder(n)) molflag = ia enddo - if (molflag .eq. 0) then + if (molflag == 0) then lscreen = lscreen + 2 write (array,1002) iabatom call prinfo (lscreen) @@ -52,8 +52,8 @@ c*****halt if M.E. wasn't done or didn't include this species molflag = 1 c*****if molecule is a hydride, the non-H element will be varied - if (ia.eq.1 .or. ib.eq.1) then - if (ia .eq. 1) then + if (ia==1 .or. ib==1) then + if (ia == 1) then iabatom = ib else iabatom = ia @@ -67,7 +67,7 @@ c*****for other molecules, the user specifies which element will be varied call getnum (nchars,ikount+1,xnum,shortnum) iabatom = int(xnum+0.0001) - if (iabatom.ne.ia .and. iabatom.ne.ib) then + if (iabatom/=ia .and. iabatom/=ib) then write (array,1003) stop endif |