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lammps/lib/meam/meam_data.F
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meam_data.F
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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
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