module meam_data integer, parameter :: maxelt = 5 real*8 , external :: fm_exp c cutforce = force cutoff c cutforcesq = force cutoff squared real*8 cutforce,cutforcesq c Ec_meam = cohesive energy c re_meam = nearest-neighbor distance c Omega_meam = atomic volume c B_meam = bulk modulus c Z_meam = number of first neighbors for reference structure c ielt_meam = atomic number of element c A_meam = adjustable parameter c alpha_meam = sqrt(9*Omega*B/Ec) c rho0_meam = density scaling parameter c delta_meam = heat of formation for alloys c beta[0-3]_meam = electron density constants c t[0-3]_meam = coefficients on densities in Gamma computation c rho_ref_meam = background density for reference structure c ibar_meam(i) = selection parameter for Gamma function for elt i, c lattce_meam(i,j) = lattce configuration for elt i or alloy (i,j) c neltypes = maximum number of element type defined c eltind = index number of pair (similar to Voigt notation; ij = ji) c phir = pair potential function array c phirar[1-6] = spline coeffs c attrac_meam = attraction parameter in Rose energy c repuls_meam = repulsion parameter in Rose energy c nn2_meam = 1 if second nearest neighbors are to be computed, else 0 c zbl_meam = 1 if zbl potential for small r to be use, else 0 c emb_lin_neg = 1 if linear embedding function for rhob to be used, else 0 c bkgd_dyn = 1 if reference densities follows Dynamo, else 0 c Cmin_meam, Cmax_meam = min and max values in screening cutoff c rc_meam = cutoff distance for meam c delr_meam = cutoff region for meam c ebound_meam = factor giving maximum boundary of sceen fcn ellipse c augt1 = flag for whether t1 coefficient should be augmented c ialloy = flag for newer alloy formulation (as in dynamo code) c mix_ref_t = flag to recover "old" way of computing t in reference config c erose_form = selection parameter for form of E_rose function c gsmooth_factor = factor determining length of G smoothing region c vind[23]D = Voight notation index maps for 2 and 3D c v2D,v3D = array of factors to apply for Voight notation c nr,dr = pair function discretization parameters c nrar,rdrar = spline coeff array parameters real*8 Ec_meam(maxelt,maxelt),re_meam(maxelt,maxelt) real*8 Omega_meam(maxelt),Z_meam(maxelt) real*8 A_meam(maxelt),alpha_meam(maxelt,maxelt),rho0_meam(maxelt) real*8 delta_meam(maxelt,maxelt) real*8 beta0_meam(maxelt),beta1_meam(maxelt) real*8 beta2_meam(maxelt),beta3_meam(maxelt) real*8 t0_meam(maxelt),t1_meam(maxelt) real*8 t2_meam(maxelt),t3_meam(maxelt) real*8 rho_ref_meam(maxelt) integer ibar_meam(maxelt),ielt_meam(maxelt) character*3 lattce_meam(maxelt,maxelt) integer nn2_meam(maxelt,maxelt) integer zbl_meam(maxelt,maxelt) integer eltind(maxelt,maxelt) integer neltypes real*8, allocatable :: phir(:,:) real*8, allocatable :: phirar(:,:),phirar1(:,:),phirar2(:,:), $ phirar3(:,:),phirar4(:,:),phirar5(:,:),phirar6(:,:) real*8 attrac_meam(maxelt,maxelt),repuls_meam(maxelt,maxelt) real*8 Cmin_meam(maxelt,maxelt,maxelt) real*8 Cmax_meam(maxelt,maxelt,maxelt) real*8 rc_meam,delr_meam,ebound_meam(maxelt,maxelt) integer augt1, ialloy, mix_ref_t, erose_form integer emb_lin_neg, bkgd_dyn real*8 gsmooth_factor integer vind2D(3,3),vind3D(3,3,3) integer v2D(6),v3D(10) integer nr,nrar real*8 dr,rdrar end module