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Update .xyz file format to include element and atom files

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This commit is contained in:
Alex Selimov 2020-05-26 17:42:48 -04:00
parent e5eec7a7cd
commit 080f19d644
1 changed files with 2 additions and 2 deletions
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src/io.f90
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@ -133,14 +133,14 @@ module io
do i = 1, ele_num do i = 1, ele_num
do inod = 1, ng_node(lat_ele(i)) do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i))
write(11, '(i16, 3f23.15)') basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i) write(11, '(2i16, 3f23.15)') basis_type(ibasis,lat_ele(i)), 0, r_node(:,ibasis,inod,i)
end do end do
end do end do
end do end do
!Write atom positions !Write atom positions
do i = 1, atom_num do i = 1, atom_num
write(11, '(i16, 3f23.15)') type_atom(i), r_atom(:,i) write(11, '(2i16, 3f23.15)') type_atom(i), 1, r_atom(:,i)
end do end do
!Finish writing !Finish writing