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Added tags to the element and atom arrays

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This commit is contained in:
Alex Selimov 2020-06-29 18:51:01 -04:00
parent de15d0f8ae
commit a47c384a3f
5 changed files with 54 additions and 26 deletions
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6
src/opt_group.f90
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@ -564,7 +564,7 @@ module opt_group
!here as well to make sure they are in the box
do j = 1, basisnum(lat_ele(ie))*size_ele(ie)**3
call apply_periodic(r_interp(:,j))
call add_atom(type_interp(j), sbox_ele(ie), r_interp(:,j))
call add_atom(0,type_interp(j), sbox_ele(ie), r_interp(:,j))
end do
end do
!Once all atoms are added we delete all of the elements
@ -800,7 +800,7 @@ module opt_group
!Add the element, for the sbox we just set it to the same sbox that we get the orientation
!from. In this case it is from the sbox of the first atom in the group.
new_ele = new_ele+1
call add_element(remesh_ele_type, working_esize, ilat, sbox_atom(atom_index(1)),r_new_node)
call add_element(0,remesh_ele_type, working_esize, ilat, sbox_atom(atom_index(1)),r_new_node)
end if
end if
@ -821,7 +821,7 @@ module opt_group
lat_points(ix,iy,iz) = .false.
r = matmul(orient, matmul(fcc_mat, vlat))*lapa(ilat)
new_atom=new_atom+1
call add_atom(basis_type(1,ilat), is, r)
call add_atom(0,basis_type(1,ilat), is, r)
end if
end do
end do