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Fix to bug causing incorrrect positions. Remeshing algorithm works

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master
Alex 5 years ago
parent c698c31ede
commit 56994393a0
1 changed files with 2 additions and 2 deletions
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4
src/opt_group.f90
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@ -370,7 +370,7 @@ module opt_group
do inod = 1, 8 do inod = 1, 8
vlat = ele(:,inod) + (/ix, iy, iz /) vlat = ele(:,inod) + (/ix, iy, iz /)
do i = 1, 3 do i = 1, 3
vlat = vlat + bd_in_lat(2*i-1)-5 vlat(i) = vlat(i) + bd_in_lat(2*i-1)-5
end do end do
r_new_node(:,1,inod) = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam r_new_node(:,1,inod) = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam
end do end do
@ -393,7 +393,7 @@ module opt_group
if(lat_points(ix,iy,iz)) then if(lat_points(ix,iy,iz)) then
vlat = (/ ix, iy, iz /) vlat = (/ ix, iy, iz /)
do i = 1, 3 do i = 1, 3
vlat = vlat + bd_in_lat(2*i-1)-5 vlat(i) = vlat(i) + bd_in_lat(2*i-1)-5
end do end do
r = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam r = matmul(orient, matmul(fcc_mat, vlat))*remesh_lat_pam
call add_atom(remesh_type, sbox_atom(atom_index(1)), r) call add_atom(remesh_type, sbox_atom(atom_index(1)), r)

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