Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/lib/meam/meam_setup_global.F
0f6d21acda7blammm-master-deprecated

Last Change
Raw File

meam_setup_global.F
View Options

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
c4science · Help