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Latest attempts to get the lammpscac data format working

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Alex Selimov 2019-12-04 21:03:13 -05:00
parent c1150ae4b1
commit 591762d259
1 changed files with 3 additions and 3 deletions
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6
src/mode_create.f90
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@ -95,9 +95,9 @@ module mode_create
do inod = 1, 8 do inod = 1, 8
do i = 1,3 do i = 1,3
if(is_equal(cubic_cell(i, inod),0.0_dp)) then if(is_equal(cubic_cell(i, inod),0.0_dp)) then
adjustVar(i,inod) = -0.5_dp*esize adjustVar(i,inod) = -0.5_dp
else else
adjustVar(i, inod) = 0.5_dp*esize adjustVar(i, inod) = 0.5_dp
end if end if
end do end do
end do end do
@ -113,7 +113,7 @@ module mode_create
do inod = 1, max_ng_node do inod = 1, max_ng_node
do ibasis = 1, basisnum(1) do ibasis = 1, basisnum(1)
r_node_temp(:,ibasis,inod) = lattice_parameter*matmul(orient, & r_node_temp(:,ibasis,inod) = lattice_parameter*matmul(orient, &
matmul(fcc_mat, esize*(cubic_cell(:,inod)+adjustVar(:,inod)))) & matmul(fcc_mat, (esize+1)*cubic_cell(:,inod)+adjustVar(:,inod))) &
+ basis_pos(:,ibasis,1) + basis_pos(:,ibasis,1)
end do end do
end do end do