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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3129 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-08-31 15:46:30 +00:00
parent 5e18b620f3
commit c798aa703a
1 changed files with 17 additions and 4 deletions
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21
lib/meam/meam_setup_done.F
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@ -105,8 +105,21 @@ c here or in the input file)
c If i<j and term is unset, use default values (e.g. mean of i-i and j-j) c If i<j and term is unset, use default values (e.g. mean of i-i and j-j)
else if (j.gt.i) then else if (j.gt.i) then
if (Ec_meam(i,j).eq.0.d0) then if (Ec_meam(i,j).eq.0.d0) then
Ec_meam(i,j) = (Ec_meam(i,i)+Ec_meam(j,j))/2.d0 if (lattce_meam(i,j).eq.'l12') then
$ - delta_meam(i,j) Ec_meam(i,j) = (3*Ec_meam(i,i)+Ec_meam(j,j))/4.d0
$ - delta_meam(i,j)
else if (lattce_meam(i,j).eq.'c11') then
if (lattce_meam(i,i).eq.'dia') then
Ec_meam(i,j) = (2*Ec_meam(i,i)+Ec_meam(j,j))/3.d0
$ - delta_meam(i,j)
else
Ec_meam(i,j) = (Ec_meam(i,i)+2*Ec_meam(j,j))/3.d0
$ - delta_meam(i,j)
endif
else
Ec_meam(i,j) = (Ec_meam(i,i)+Ec_meam(j,j))/2.d0
$ - delta_meam(i,j)
endif
endif endif
if (alpha_meam(i,j).eq.0.d0) then if (alpha_meam(i,j).eq.0.d0) then
alpha_meam(i,j) = (alpha_meam(i,i)+alpha_meam(j,j))/2.d0 alpha_meam(i,j) = (alpha_meam(i,i)+alpha_meam(j,j))/2.d0
@ -179,8 +192,8 @@ c allocate coeff memory
allocate(phirar5(nr,(neltypes*(neltypes+1))/2)) allocate(phirar5(nr,(neltypes*(neltypes+1))/2))
allocate(phirar6(nr,(neltypes*(neltypes+1))/2)) allocate(phirar6(nr,(neltypes*(neltypes+1))/2))
c HACK for debug: compute phi_meam for Ni3Si equilibrium spacing c HACK for debug: compute phi_meam for NiC equilibrium spacing
r = 2.47770216 r = 2.007
phitmp = phi_meam(r,1,2) phitmp = phi_meam(r,1,2)
c loop over pairs of element types c loop over pairs of element types