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Added potential gradient columns

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5228 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2010-11-08 16:21:17 +00:00
parent f9c3f5b405
commit 40ea8e4d34
3 changed files with 11 additions and 6 deletions
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3
lib/reax/cbkcovbon.blk
View File

@ -2,5 +2,6 @@
common common
$/cbkcovbon/ de2(nbotym),de3(nbotym),psi(nbotym), $/cbkcovbon/ de2(nbotym),de3(nbotym),psi(nbotym),
$ psp(nbotym) $ psp(nbotym),
$ ltripstaball

6
lib/reax/reax_connect.F
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@ -186,7 +186,7 @@ c$$$* end if
********************************************************************** **********************************************************************
********************************************************************** **********************************************************************
subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in) subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in,ltripstaball_in)
********************************************************************** **********************************************************************
#include "cbka.blk" #include "cbka.blk"
@ -214,6 +214,7 @@ c$$$* end if
#include "cbksrtbon1.blk" #include "cbksrtbon1.blk"
#include "cbkff.blk" #include "cbkff.blk"
#include "cbksrthb.blk" #include "cbksrthb.blk"
#include "cbkcovbon.blk"
logical found logical found
integer nboncol(nboallmax) integer nboncol(nboallmax)
integer iball(nboallmax,3) integer iball(nboallmax,3)
@ -230,9 +231,10 @@ c$$$ call timer(65)
c$$$ close (65) c$$$ close (65)
c$$$ end if 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 hbcut = hbcut_in
lhbnew = lhbnew_in lhbnew = lhbnew_in
ltripstaball = ltripstaball_in
do i1=1,na do i1=1,na
abo(i1)=0.0d0 abo(i1)=0.0d0

8
lib/reax/reax_poten.F
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@ -881,8 +881,10 @@ c are local or else flip a coin
********************************************************************** **********************************************************************
if (boa.lt.1.00) goto 20 if (boa.lt.1.00) goto 20
* Stabilization for all triple bonds (not just for CO) in ReaxFF combustion FF * Stabilization for all triple bonds (not just for CO) in ReaxFF combustion FF
* if ((qa(j1).eq.'C '.and.qa(j2).eq.'O ').or. if (ltripstaball.eq.1 .or.
* $(qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then $ (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) ba=(boa-2.50)*(boa-2.50)
exphu=exp(-vpar(8)*ba) exphu=exp(-vpar(8)*ba)
oboa=abo(j1)-boa oboa=abo(j1)-boa
@ -1055,7 +1057,7 @@ c are local or else flip a coin
end do end do
* endif endif
20 continue 20 continue