2007-01-31 05:53:58 +08:00
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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_global(int *, int *, double *, int *, double *, double *,
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c double *, double *, double *, double *, double *,
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c double *, double *, double *, double *, double *,
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c double *, double *, 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_global(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
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c alat,esub,asub,t0,t1,t2,t3,rozero,ibar);
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c
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c
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subroutine meam_setup_global(nelt, lat, z, ielement, atwt, alpha,
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$ b0, b1, b2, b3, alat, esub, asub,
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$ t0, t1, t2, t3, rozero, ibar)
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use meam_data
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implicit none
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integer nelt, lat, ielement, ibar
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real*8 z, atwt, alpha, b0, b1, b2, b3
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real*8 alat, esub, asub, t0, t1, t2, t3
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real*8 rozero
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dimension lat(nelt), ielement(nelt), ibar(nelt)
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dimension z(nelt), atwt(nelt), alpha(nelt)
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dimension b0(nelt), b1(nelt), b2(nelt), b3(nelt)
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dimension alat(nelt), esub(nelt), asub(nelt)
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dimension t0(nelt), t1(nelt), t2(nelt), t3(nelt), rozero(nelt)
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integer i
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real*8 tmplat(maxelt)
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neltypes = nelt
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do i = 1,nelt
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if (lat(i).eq.0) then
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lattce_meam(i,i) = 'fcc'
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else if (lat(i).eq.1) then
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lattce_meam(i,i) = 'bcc'
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else if (lat(i).eq.2) then
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lattce_meam(i,i) = 'hcp'
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else if (lat(i).eq.3) then
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lattce_meam(i,i) = 'dim'
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else if (lat(i).eq.4) then
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lattce_meam(i,i) = 'dia'
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else
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c unknown
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endif
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Z_meam(i) = z(i)
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ielt_meam(i) = ielement(i)
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alpha_meam(i,i) = alpha(i)
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beta0_meam(i) = b0(i)
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beta1_meam(i) = b1(i)
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beta2_meam(i) = b2(i)
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beta3_meam(i) = b3(i)
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tmplat(i) = alat(i)
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Ec_meam(i,i) = esub(i)
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A_meam(i) = asub(i)
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t0_meam(i) = t0(i)
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t1_meam(i) = t1(i)
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t2_meam(i) = t2(i)
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t3_meam(i) = t3(i)
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rho0_meam(i) = rozero(i)
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ibar_meam(i) = ibar(i)
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if (lattce_meam(i,i).eq.'fcc') then
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re_meam(i,i) = tmplat(i)/sqrt(2.d0)
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elseif (lattce_meam(i,i).eq.'bcc') then
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re_meam(i,i) = tmplat(i)*sqrt(3.d0)/2.d0
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elseif (lattce_meam(i,i).eq.'hcp') then
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re_meam(i,i) = tmplat(i)
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elseif (lattce_meam(i,i).eq.'dim') then
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re_meam(i,i) = tmplat(i)
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elseif (lattce_meam(i,i).eq.'dia') then
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re_meam(i,i) = tmplat(i)*sqrt(3.d0)/4.d0
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else
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c error
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endif
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enddo
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c Set some defaults
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rc_meam = 4.0
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delr_meam = 0.1
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attrac_meam(:,:) = 0.0
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repuls_meam(:,:) = 0.0
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Cmax_meam(:,:,:) = 2.8
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Cmin_meam(:,:,:) = 2.0
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ebound_meam(:,:) = (2.8d0**2)/(4.d0*(2.8d0-1.d0))
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delta_meam(:,:) = 0.0
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nn2_meam(:,:) = 0
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2011-02-23 04:30:53 +08:00
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zbl_meam(:,:) = 1
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2007-01-31 05:53:58 +08:00
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gsmooth_factor = 99.0
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augt1 = 1
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2009-08-19 01:02:09 +08:00
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ialloy = 0
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2011-02-23 04:30:53 +08:00
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mix_ref_t = 0
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2011-07-20 02:31:58 +08:00
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emb_lin_neg = 0
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bkgd_dyn = 0
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2011-02-23 04:30:53 +08:00
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erose_form = 0
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2007-01-31 05:53:58 +08:00
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return
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end
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