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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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6
lib/reax/reax_connect.F
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@ -186,7 +186,7 @@ c$$$* end if
**********************************************************************
**********************************************************************
subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in)
subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in,ltripstaball_in)
**********************************************************************
#include "cbka.blk"
@ -214,6 +214,7 @@ c$$$* 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