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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10836 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-10-01 13:43:14 +00:00
parent 3356e53476
commit 0bbc1aae7b
1 changed files with 44 additions and 0 deletions
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44
lib/meam/meam_setup_param.F
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@ -1,3 +1,23 @@
c
c do a sanity check on index parameters
subroutine meam_checkindex(num,lim,nidx,idx,ierr)
implicit none
integer i,num,lim,nidx,idx(3),ierr
ierr = 0
if (nidx.lt.num) then
ierr = 2
return
endif
do i=1,num
if ((idx(i).lt.1).or.(idx(i).gt.lim)) then
ierr = 3
return
endif
enddo
end
c
c Declaration in pair_meam.h:
c
@ -48,22 +68,32 @@ c 20 = bkgd_dyn
c 0 = Ec_meam
if (which.eq.0) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
Ec_meam(index(1),index(2)) = value
c 1 = alpha_meam
else if (which.eq.1) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
alpha_meam(index(1),index(2)) = value
c 2 = rho0_meam
else if (which.eq.2) then
call meam_checkindex(1,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
rho0_meam(index(1)) = value
c 3 = delta_meam
else if (which.eq.3) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
delta_meam(index(1),index(2)) = value
c 4 = lattce_meam
else if (which.eq.4) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
if (value.eq.0) then
lattce_meam(index(1),index(2)) = "fcc"
else if (value.eq.1) then
@ -86,24 +116,34 @@ c 4 = lattce_meam
c 5 = attrac_meam
else if (which.eq.5) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
attrac_meam(index(1),index(2)) = value
c 6 = repuls_meam
else if (which.eq.6) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
repuls_meam(index(1),index(2)) = value
c 7 = nn2_meam
else if (which.eq.7) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
i1 = min(index(1),index(2))
i2 = max(index(1),index(2))
nn2_meam(i1,i2) = value
c 8 = Cmin_meam
else if (which.eq.8) then
call meam_checkindex(3,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
Cmin_meam(index(1),index(2),index(3)) = value
c 9 = Cmax_meam
else if (which.eq.9) then
call meam_checkindex(3,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
Cmax_meam(index(1),index(2),index(3)) = value
c 10 = rc_meam
@ -124,6 +164,8 @@ c 13 = gsmooth
c 14 = re_meam
else if (which.eq.14) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
re_meam(index(1),index(2)) = value
c 15 = ialloy
@ -140,6 +182,8 @@ c 17 = erose_form
c 18 = zbl_meam
else if (which.eq.18) then
call meam_checkindex(2,maxelt,nindex,index,errorflag)
if (errorflag.ne.0) return
i1 = min(index(1),index(2))
i2 = max(index(1),index(2))
zbl_meam(i1,i2) = value