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Fix to numbering on interpolated atoms

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master
Alex Selimov 5 years ago
parent fa24b59028
commit 975e2b3fc1
1 changed files with 4 additions and 2 deletions
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6
src/io.f90
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@ -150,7 +150,7 @@ module io
subroutine write_lmp(file) subroutine write_lmp(file)
!This subroutine writes out a .lmp style dump file !This subroutine writes out a .lmp style dump file
character(len=100), intent(in) :: file character(len=100), intent(in) :: file
integer :: write_num, i, iatom, type_interp(max_basisnum*max_esize**3) integer :: write_num, i, iatom, type_interp(max_basisnum*max_esize**3), interp_num
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), mass real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), mass
open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind') open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')
@ -192,13 +192,15 @@ module io
end do end do
!Write refined element atomic positions !Write refined element atomic positions
interp_num = 0
do i = 1, ele_num do i = 1, ele_num
call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp) call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
select case(trim(adjustl(type_ele(i)))) select case(trim(adjustl(type_ele(i))))
case('fcc') case('fcc')
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3 do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
interp_num = interp_num+1
call apply_periodic(r_interp(:,iatom)) call apply_periodic(r_interp(:,iatom))
write(11, '(2i16, 3f23.15)') atom_num+iatom, type_interp(iatom), r_interp(:,iatom) write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
end do end do
end select end select
end do end do

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