diff --git a/lib/reax/cbkcovbon.blk b/lib/reax/cbkcovbon.blk index fb9aea134a..b37545c152 100644 --- a/lib/reax/cbkcovbon.blk +++ b/lib/reax/cbkcovbon.blk @@ -2,5 +2,6 @@ common $/cbkcovbon/ de2(nbotym),de3(nbotym),psi(nbotym), - $ psp(nbotym) + $ psp(nbotym), + $ ltripstaball diff --git a/lib/reax/reax_connect.F b/lib/reax/reax_connect.F index 958605c2e0..e77875124f 100644 --- a/lib/reax/reax_connect.F +++ b/lib/reax/reax_connect.F @@ -186,7 +186,7 @@ c$$$* end if ********************************************************************** ********************************************************************** - subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in) + subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in,ltripstaball_in) ********************************************************************** #include "cbka.blk" @@ -214,6 +214,7 @@ c$$$* end if #include "cbksrtbon1.blk" #include "cbkff.blk" #include "cbksrthb.blk" +#include "cbkcovbon.blk" logical found integer nboncol(nboallmax) integer iball(nboallmax,3) @@ -230,9 +231,10 @@ c$$$ call timer(65) c$$$ close (65) c$$$ end if -c Transfer hbcut and lhbnew from C++ calling function +c Transfer hbcut, lhbnew, and ltripstaball from C++ calling function hbcut = hbcut_in lhbnew = lhbnew_in + ltripstaball = ltripstaball_in do i1=1,na abo(i1)=0.0d0 diff --git a/lib/reax/reax_poten.F b/lib/reax/reax_poten.F index cff08de890..2228f8546b 100644 --- a/lib/reax/reax_poten.F +++ b/lib/reax/reax_poten.F @@ -881,8 +881,10 @@ c are local or else flip a coin ********************************************************************** if (boa.lt.1.00) goto 20 * Stabilization for all triple bonds (not just for CO) in ReaxFF combustion FF -* if ((qa(j1).eq.'C '.and.qa(j2).eq.'O ').or. -* $(qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then + if (ltripstaball.eq.1 .or. + $ (qa(j1).eq.'C '.and.qa(j2).eq.'O ').or. + $ (qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then + ba=(boa-2.50)*(boa-2.50) exphu=exp(-vpar(8)*ba) oboa=abo(j1)-boa @@ -1055,7 +1057,7 @@ c are local or else flip a coin end do -* endif + endif 20 continue