git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@265 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/meam/meam_data.F

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+
+      module meam_data
+
+      integer, parameter :: maxelt = 5
+
+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 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 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 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)
+      integer ibar_meam(maxelt),ielt_meam(maxelt)
+      character*3 lattce_meam(maxelt,maxelt)
+      integer nn2_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
+      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