forked from lijiext/lammps
205 lines
5.3 KiB
Fortran
Executable File
205 lines
5.3 KiB
Fortran
Executable File
c
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c do a sanity check on index parameters
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subroutine meam_checkindex(num,lim,nidx,idx,ierr)
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implicit none
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integer i,num,lim,nidx,idx(3),ierr
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ierr = 0
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if (nidx.lt.num) then
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ierr = 2
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return
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endif
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do i=1,num
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if ((idx(i).lt.1).or.(idx(i).gt.lim)) then
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ierr = 3
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return
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endif
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enddo
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end
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c
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c Declaration in pair_meam.h:
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c
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c void meam_setup_param(int *, double *, int *, int *, int *);
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c
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c Call in pair_meam.cpp
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c
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c meam_setup_param(&which,&value,&nindex,index,&errorflag);
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c
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c
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c
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c The "which" argument corresponds to the index of the "keyword" array
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c in pair_meam.cpp:
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c
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c 0 = Ec_meam
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c 1 = alpha_meam
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c 2 = rho0_meam
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c 3 = delta_meam
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c 4 = lattce_meam
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c 5 = attrac_meam
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c 6 = repuls_meam
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c 7 = nn2_meam
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c 8 = Cmin_meam
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c 9 = Cmax_meam
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c 10 = rc_meam
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c 11 = delr_meam
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c 12 = augt1
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c 13 = gsmooth_factor
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c 14 = re_meam
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c 15 = ialloy
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c 16 = mixture_ref_t
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c 17 = erose_form
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c 18 = zbl_meam
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c 19 = emb_lin_neg
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c 20 = bkgd_dyn
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subroutine meam_setup_param(which, value, nindex,
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$ index, errorflag)
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use meam_data
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implicit none
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integer which, nindex, index(3), errorflag
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real*8 value
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integer i1, i2
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errorflag = 0
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c 0 = Ec_meam
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if (which.eq.0) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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Ec_meam(index(1),index(2)) = value
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c 1 = alpha_meam
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else if (which.eq.1) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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alpha_meam(index(1),index(2)) = value
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c 2 = rho0_meam
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else if (which.eq.2) then
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call meam_checkindex(1,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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rho0_meam(index(1)) = value
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c 3 = delta_meam
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else if (which.eq.3) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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delta_meam(index(1),index(2)) = value
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c 4 = lattce_meam
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else if (which.eq.4) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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if (value.eq.0) then
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lattce_meam(index(1),index(2)) = "fcc"
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else if (value.eq.1) then
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lattce_meam(index(1),index(2)) = "bcc"
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else if (value.eq.2) then
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lattce_meam(index(1),index(2)) = "hcp"
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else if (value.eq.3) then
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lattce_meam(index(1),index(2)) = "dim"
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else if (value.eq.4) then
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lattce_meam(index(1),index(2)) = "dia"
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else if (value.eq.5) then
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lattce_meam(index(1),index(2)) = 'b1'
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else if (value.eq.6) then
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lattce_meam(index(1),index(2)) = 'c11'
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else if (value.eq.7) then
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lattce_meam(index(1),index(2)) = 'l12'
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else if (value.eq.8) then
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lattce_meam(index(1),index(2)) = 'b2'
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endif
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c 5 = attrac_meam
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else if (which.eq.5) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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attrac_meam(index(1),index(2)) = value
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c 6 = repuls_meam
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else if (which.eq.6) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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repuls_meam(index(1),index(2)) = value
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c 7 = nn2_meam
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else if (which.eq.7) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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i1 = min(index(1),index(2))
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i2 = max(index(1),index(2))
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nn2_meam(i1,i2) = value
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c 8 = Cmin_meam
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else if (which.eq.8) then
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call meam_checkindex(3,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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Cmin_meam(index(1),index(2),index(3)) = value
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c 9 = Cmax_meam
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else if (which.eq.9) then
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call meam_checkindex(3,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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Cmax_meam(index(1),index(2),index(3)) = value
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c 10 = rc_meam
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else if (which.eq.10) then
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rc_meam = value
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c 11 = delr_meam
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else if (which.eq.11) then
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delr_meam = value
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c 12 = augt1
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else if (which.eq.12) then
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augt1 = value
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c 13 = gsmooth
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else if (which.eq.13) then
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gsmooth_factor = value
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c 14 = re_meam
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else if (which.eq.14) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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re_meam(index(1),index(2)) = value
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c 15 = ialloy
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else if (which.eq.15) then
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ialloy = value
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c 16 = mixture_ref_t
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else if (which.eq.16) then
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mix_ref_t = value
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c 17 = erose_form
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else if (which.eq.17) then
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erose_form = value
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c 18 = zbl_meam
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else if (which.eq.18) then
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call meam_checkindex(2,maxelt,nindex,index,errorflag)
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if (errorflag.ne.0) return
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i1 = min(index(1),index(2))
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i2 = max(index(1),index(2))
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zbl_meam(i1,i2) = value
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c 19 = emb_lin_neg
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else if (which.eq.19) then
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emb_lin_neg = value
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c 20 = bkgd_dyn
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else if (which.eq.20) then
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bkgd_dyn = value
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else
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errorflag = 1
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endif
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return
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end
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