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