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Working version of CACmb capable of building simple models for lammpsCAC

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This commit is contained in:
Alex Selimov 2020-01-13 20:12:46 -05:00
parent d09ebfa7e0
commit fbae3a1594
6 changed files with 41 additions and 68 deletions
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20
src/elements.f90
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@ -101,10 +101,28 @@ module elements
real(kind=dp), dimension(3,max_ng_node), intent(out) :: cell_mat
integer :: inod, i
real(kind=dp), dimension(3,max_ng_node) :: adjustVar
adjustVar(:,:) = 0.0_dp
select case(trim(ele_type))
case('fcc')
cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, fcc_cell))
if(lmpcac) then
do inod = 1, 8
do i = 1,3
if(is_equal(cubic_cell(i, inod),0.0_dp)) then
adjustVar(i,inod) = -0.5_dp
else
adjustVar(i, inod) = 0.5_dp
end if
end do
end do
adjustVar(:,1:8) = matmul(fcc_mat, adjustVar(:,1:8))
end if
cell_mat(:, 1:8) = fcc_cell + adjustVar(:,1:8)
cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
case default
print *, "Element type ", trim(ele_type), " currently not accepted"
stop