From 5086d7f399a5b532e1d9a3814ee456b1bd5bb58b Mon Sep 17 00:00:00 2001 From: athomps Date: Thu, 12 Mar 2009 22:57:44 +0000 Subject: [PATCH] Remove bomh bond-order-scaling coefficient git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2638 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/reax/reax_connect.F | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/lib/reax/reax_connect.F b/lib/reax/reax_connect.F index 2b7ecc15c8..886a68b8f3 100644 --- a/lib/reax/reax_connect.F +++ b/lib/reax/reax_connect.F @@ -311,21 +311,20 @@ c$$$ call mdsav(1,qfile(nprob)) ehulp=zero ehulpp=zero ehulppp=zero - bomh=bom(itype) if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then rhulp2=dis/rob2(ih1,ih2) rh2p=rhulp2**ptp(itype) - ehulpp=bomh*exp(pdp(itype)*rh2p) + ehulpp=exp(pdp(itype)*rh2p) end if if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then rhulp3=dis/rob3(ih1,ih2) rh2pp=rhulp3**popi(itype) - ehulppp=bomh*exp(pdo(itype)*rh2pp) + ehulppp=exp(pdo(itype)*rh2pp) end if if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then rh2=rhulp**bop2(itype) - ehulp=bomh*(1.0+cutoff)*exp(bop1(itype)*rh2) + ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2) end if bor=ehulp+ehulpp+ehulppp @@ -724,21 +723,20 @@ c$$$ call mdsav(1,qfile(nprob)) ehulp=zero ehulpp=zero ehulppp=zero - bomh=bom(itype) if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then rhulp2=dis/rob2(ih1,ih2) rh2p=rhulp2**ptp(itype) - ehulpp=bomh*exp(pdp(itype)*rh2p) + ehulpp=exp(pdp(itype)*rh2p) end if if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then rhulp3=dis/rob3(ih1,ih2) rh2pp=rhulp3**popi(itype) - ehulppp=bomh*exp(pdo(itype)*rh2pp) + ehulppp=exp(pdo(itype)*rh2pp) end if if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then rh2=rhulp**bop2(itype) - ehulp=bomh*(1.0+cutoff)*exp(bop1(itype)*rh2) + ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2) end if bor=ehulp+ehulpp+ehulppp