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lammps/lib/meam/meam_setup_param.F
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meam_setup_param.F
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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
c void meam_setup_param(int *, double *, int *, int *, int *);
c
c Call in pair_meam.cpp
c
c meam_setup_param(&which,&value,&nindex,index,&errorflag);
c
c
c
c The "which" argument corresponds to the index of the "keyword" array
c in pair_meam.cpp:
c
c 0 = Ec_meam
c 1 = alpha_meam
c 2 = rho0_meam
c 3 = delta_meam
c 4 = lattce_meam
c 5 = attrac_meam
c 6 = repuls_meam
c 7 = nn2_meam
c 8 = Cmin_meam
c 9 = Cmax_meam
c 10 = rc_meam
c 11 = delr_meam
c 12 = augt1
c 13 = gsmooth_factor
c 14 = re_meam
c 15 = ialloy
c 16 = mixture_ref_t
c 17 = erose_form
c 18 = zbl_meam
c 19 = emb_lin_neg
c 20 = bkgd_dyn
subroutine meam_setup_param(which, value, nindex,
$ index, errorflag)
use meam_data
implicit none
integer which, nindex, index(3), errorflag
real*8 value
integer i1, i2
errorflag = 0
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
lattce_meam(index(1),index(2)) = "bcc"
else if (value.eq.2) then
lattce_meam(index(1),index(2)) = "hcp"
else if (value.eq.3) then
lattce_meam(index(1),index(2)) = "dim"
else if (value.eq.4) then
lattce_meam(index(1),index(2)) = "dia"
else if (value.eq.5) then
lattce_meam(index(1),index(2)) = 'b1'
else if (value.eq.6) then
lattce_meam(index(1),index(2)) = 'c11'
else if (value.eq.7) then
lattce_meam(index(1),index(2)) = 'l12'
else if (value.eq.8) then
lattce_meam(index(1),index(2)) = 'b2'
endif
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
else if (which.eq.10) then
rc_meam = value
c 11 = delr_meam
else if (which.eq.11) then
delr_meam = value
c 12 = augt1
else if (which.eq.12) then
augt1 = value
c 13 = gsmooth
else if (which.eq.13) then
gsmooth_factor = value
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
else if (which.eq.15) then
ialloy = value
c 16 = mixture_ref_t
else if (which.eq.16) then
mix_ref_t = value
c 17 = erose_form
else if (which.eq.17) then
erose_form = value
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
c 19 = emb_lin_neg
else if (which.eq.19) then
emb_lin_neg = value
c 20 = bkgd_dyn
else if (which.eq.20) then
bkgd_dyn = value
else
errorflag = 1
endif
return
end
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