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Remove bomh bond-order-scaling coefficient 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2009-03-12 22:57:44 +00:00
parent b960f4a534
commit 5086d7f399
1 changed files with 6 additions and 8 deletions
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14
lib/reax/reax_connect.F
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@ -311,21 +311,20 @@ c$$$ call mdsav(1,qfile(nprob))
ehulp=zero ehulp=zero
ehulpp=zero ehulpp=zero
ehulppp=zero ehulppp=zero
bomh=bom(itype)
if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then
rhulp2=dis/rob2(ih1,ih2) rhulp2=dis/rob2(ih1,ih2)
rh2p=rhulp2**ptp(itype) rh2p=rhulp2**ptp(itype)
ehulpp=bomh*exp(pdp(itype)*rh2p) ehulpp=exp(pdp(itype)*rh2p)
end if end if
if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then
rhulp3=dis/rob3(ih1,ih2) rhulp3=dis/rob3(ih1,ih2)
rh2pp=rhulp3**popi(itype) rh2pp=rhulp3**popi(itype)
ehulppp=bomh*exp(pdo(itype)*rh2pp) ehulppp=exp(pdo(itype)*rh2pp)
end if end if
if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then
rh2=rhulp**bop2(itype) rh2=rhulp**bop2(itype)
ehulp=bomh*(1.0+cutoff)*exp(bop1(itype)*rh2) ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2)
end if end if
bor=ehulp+ehulpp+ehulppp bor=ehulp+ehulpp+ehulppp
@ -724,21 +723,20 @@ c$$$ call mdsav(1,qfile(nprob))
ehulp=zero ehulp=zero
ehulpp=zero ehulpp=zero
ehulppp=zero ehulppp=zero
bomh=bom(itype)
if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then
rhulp2=dis/rob2(ih1,ih2) rhulp2=dis/rob2(ih1,ih2)
rh2p=rhulp2**ptp(itype) rh2p=rhulp2**ptp(itype)
ehulpp=bomh*exp(pdp(itype)*rh2p) ehulpp=exp(pdp(itype)*rh2p)
end if end if
if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then
rhulp3=dis/rob3(ih1,ih2) rhulp3=dis/rob3(ih1,ih2)
rh2pp=rhulp3**popi(itype) rh2pp=rhulp3**popi(itype)
ehulppp=bomh*exp(pdo(itype)*rh2pp) ehulppp=exp(pdo(itype)*rh2pp)
end if end if
if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then
rh2=rhulp**bop2(itype) rh2=rhulp**bop2(itype)
ehulp=bomh*(1.0+cutoff)*exp(bop1(itype)*rh2) ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2)
end if end if
bor=ehulp+ehulpp+ehulppp bor=ehulp+ehulpp+ehulppp