spglib_f08.F90

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module spglib_f08
 
  use iso_c_binding, only: c_char, c_int, c_double, c_ptr, c_null_char, c_f_pointer, c_associated
 
  implicit none
 
  private
 
  enum, bind(C)
    enumerator ::  SPGLIB_SUCCESS = 0
    enumerator ::  SPGERR_SPACEGROUP_SEARCH_FAILED
    enumerator ::  SPGERR_CELL_STANDARDIZATION_FAILED
    enumerator ::  SPGERR_SYMMETRY_OPERATION_SEARCH_FAILED
    enumerator ::  SPGERR_ATOMS_TOO_CLOSE
    enumerator ::  SPGERR_POINTGROUP_NOT_FOUND
    enumerator ::  spgerr_niggli_failed
    enumerator ::  spgerr_delaunay_failed
    enumerator ::  spgerr_array_size_shortage
    enumerator ::  spgerr_none
  end enum
 
  type :: spglibspacegrouptype
    integer(c_int) :: number
    character(len=11) :: international_short
    character(len=20) :: international_full
    character(len=32) :: international
    character(len=7) :: schoenflies
    integer(c_int) :: hall_number
    character(len=17) :: hall_symbol
    character(len=6) :: choice
    character(len=6) :: pointgroup_international
    character(len=4) :: pointgroup_schoenflies
    integer(c_int) :: arithmetic_crystal_class_number
    character(len=7) :: arithmetic_crystal_class_symbol
  end type spglibspacegrouptype
 
  type :: spglibdataset
    integer(c_int) :: spacegroup_number
    integer(c_int) :: hall_number
    character(len=11) :: international_symbol
    character(len=17) :: hall_symbol
    character(len=6) :: choice
    real(c_double)  :: transformation_matrix(3, 3)
    real(c_double)  :: origin_shift(3)
    integer(c_int) :: n_operations
    integer(c_int), allocatable :: rotations(:, :, :)
    real(c_double), allocatable :: translations(:, :)
    integer(c_int) :: n_atoms
    integer(c_int), allocatable :: wyckoffs(:)
    character(len=7), allocatable :: site_symmetry_symbols(:)
    integer(c_int), allocatable :: equivalent_atoms(:) !Beware mapping refers to positions starting at 0
    integer(c_int), allocatable :: crystallographic_orbits(:) !Beware mapping refers to positions starting at 0
    real(c_double) :: primitive_lattice(3, 3)
    integer(c_int), allocatable :: mapping_to_primitive(:) !Beware mapping refers to positions starting at 0
    integer(c_int) :: n_std_atoms
    real(c_double) :: std_lattice(3, 3)
    integer(c_int), allocatable :: std_types(:)
    real(c_double), allocatable :: std_positions(:, :)
    real(c_double)  :: std_rotation_matrix(3, 3)
    integer(c_int), allocatable :: std_mapping_to_primitive(:) !Beware mapping refers to positions starting at 0
    character(len=6) :: pointgroup_symbol
    integer(kind(SPGLIB_SUCCESS)) :: spglib_error
  end type spglibdataset
 
  interface
 
    function spg_get_symmetry(rotation, translation, max_size, lattice, &
    & position, types, num_atom, symprec) bind(c)
      import c_int, c_double
      integer(c_int), intent(out) :: rotation(3, 3, *)
      real(c_double), intent(out) :: translation(3, *)
      integer(c_int), intent(in), value :: max_size
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_symmetry
    end function spg_get_symmetry
 
    function spgat_get_symmetry(rotation, translation, max_size, lattice, &
    & position, types, num_atom, symprec, angle_tolerance) bind(c)
      import c_int, c_double
      integer(c_int), intent(out) :: rotation(3, 3, *)
      real(c_double), intent(out) :: translation(3, *)
      integer(c_int), intent(in), value :: max_size
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_get_symmetry
    end function spgat_get_symmetry
 
    function spg_get_symmetry_with_collinear_spin(rotation, translation, &
    & equivalent_atoms, max_size, lattice, position, types, spins, &
    & num_atom, symprec) bind(c)
      import c_int, c_double
      integer(c_int), intent(out) :: rotation(3, 3, *)
      real(c_double), intent(out) :: translation(3, *)
      integer(c_int), intent(out) :: equivalent_atoms(*)
      integer(c_int), intent(in), value :: max_size
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      real(c_double), intent(in) :: spins(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_symmetry_with_collinear_spin
    end function spg_get_symmetry_with_collinear_spin
 
    function spgat_get_symmetry_with_collinear_spin(rotation, translation, &
    & equivalent_atoms, max_size, lattice, position, types, spins, &
    & num_atom, symprec, angle_tolerance) bind(c)
      import c_int, c_double
      integer(c_int), intent(out) :: rotation(3, 3, *)
      real(c_double), intent(out) :: translation(3, *)
      integer(c_int), intent(out) :: equivalent_atoms(*)
      integer(c_int), intent(in), value :: max_size
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      real(c_double), intent(in) :: spins(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_get_symmetry_with_collinear_spin
    end function spgat_get_symmetry_with_collinear_spin
 
    function spg_get_symmetry_with_site_tensors(rotation, translation, &
    & equivalent_atoms, primitive_lattice, spin_flips, max_size, lattice, &
    & position, types, tensors, tensor_rank, num_atom, with_time_reversal, &
    & is_axial, symprec) bind(c)
      import c_int, c_double
      integer(c_int), intent(out) :: rotation(3, 3, *)
      real(c_double), intent(out) :: translation(3, *)
      integer(c_int), intent(out) :: equivalent_atoms(*)
      real(c_double), intent(out) :: primitive_lattice(3, 3)
      integer(c_int), intent(out) :: spin_flips(*)
      integer(c_int), intent(in), value :: max_size
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      real(c_double), intent(in) :: tensors(*)
      integer(c_int), intent(in), value :: tensor_rank
      integer(c_int), intent(in), value :: num_atom
      integer(c_int), intent(in), value :: with_time_reversal
      integer(c_int), intent(in), value :: is_axial
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_symmetry_with_site_tensors
    end function spg_get_symmetry_with_site_tensors
 
    function spgat_get_symmetry_with_site_tensors(rotation, translation, &
    & equivalent_atoms, primitive_lattice, spin_flips, max_size, lattice, &
    & position, types, tensors, tensor_rank, num_atom, with_time_reversal, &
    & is_axial, symprec, angle_tolerance) bind(c)
      import c_int, c_double
      integer(c_int), intent(out) :: rotation(3, 3, *)
      real(c_double), intent(out) :: translation(3, *)
      integer(c_int), intent(out) :: equivalent_atoms(*)
      real(c_double), intent(out) :: primitive_lattice(3, 3)
      integer(c_int), intent(out) :: spin_flips(*)
      integer(c_int), intent(in), value :: max_size
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      real(c_double), intent(in) :: tensors(*)
      integer(c_int), intent(in), value :: tensor_rank
      integer(c_int), intent(in), value :: num_atom
      integer(c_int), intent(in), value :: with_time_reversal
      integer(c_int), intent(in), value :: is_axial
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_get_symmetry_with_site_tensors
    end function spgat_get_symmetry_with_site_tensors
 
    function spg_get_multiplicity(lattice, position, types, num_atom, &
    & symprec) bind(c)
      import c_int, c_double
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_multiplicity
    end function spg_get_multiplicity
 
    function spgat_get_multiplicity(lattice, position, types, num_atom, &
    & symprec, angle_tolerance) bind(c)
      import c_int, c_double
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_get_multiplicity
    end function spgat_get_multiplicity
 
    function spg_delaunay_reduce(lattice, symprec) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3)
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_delaunay_reduce
    end function spg_delaunay_reduce
 
    function spg_niggli_reduce(lattice, symprec) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3)
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_niggli_reduce
    end function spg_niggli_reduce
 
    function spg_find_primitive(lattice, position, types, num_atom, symprec) &
    & bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(inout) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_find_primitive
    end function spg_find_primitive
 
    function spgat_find_primitive(lattice, position, types, num_atom, symprec, &
    & angle_tolerance) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(inout) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_find_primitive
    end function spgat_find_primitive
 
    function spg_get_international(symbol, lattice, position, types, num_atom, &
    & symprec) bind(c)
      import c_char, c_int, c_double
      character(kind=c_char), intent(out) :: symbol(11)
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_international ! the number corresponding to 'symbol'. 0 on failure
    end function spg_get_international
 
    function spgat_get_international(symbol, lattice, position, types, num_atom, &
    & symprec, angle_tolerance) bind(c)
      import c_char, c_int, c_double
      character(kind=c_char), intent(out) :: symbol(11)
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_get_international ! the number corresponding to 'symbol'. 0 on failure
    end function spgat_get_international
 
    function spg_get_schoenflies(symbol, lattice, position, types, num_atom, &
    & symprec) bind(c)
      import c_char, c_int, c_double
      character(kind=c_char), intent(out) :: symbol(7)
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_schoenflies ! the number corresponding to 'symbol'. 0 on failure
    end function spg_get_schoenflies
 
    function spgat_get_schoenflies(symbol, lattice, position, types, num_atom, &
    & symprec, angle_tolerance) bind(c)
      import c_char, c_int, c_double
      character(kind=c_char), intent(out) :: symbol(7)
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_get_schoenflies ! the number corresponding to 'symbol'. 0 on failure
    end function spgat_get_schoenflies
 
    function spg_get_pointgroup(symbol, trans_mat, rotations, num_rotations) &
    & bind(c)
      import c_char, c_int, c_double
      character(kind=c_char) :: symbol(6)
      integer(c_int), intent(out) :: trans_mat(3, 3)
      integer(c_int), intent(in) :: rotations(3, 3, *)
      integer(c_int), intent(in), value :: num_rotations
      integer(c_int) :: spg_get_pointgroup
    end function spg_get_pointgroup
 
    function spg_refine_cell(lattice, position, types, num_atom, symprec) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(inout) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_refine_cell
    end function spg_refine_cell
 
    function spgat_refine_cell(lattice, position, types, num_atom, symprec, &
    & angle_tolerance) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(inout) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_refine_cell
    end function spgat_refine_cell
 
    function spg_standardize_cell(lattice, position, types, num_atom, &
    & to_primitive, no_idealize, symprec) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(inout) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      integer(c_int), intent(in), value :: to_primitive, no_idealize
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_standardize_cell
    end function spg_standardize_cell
 
    function spgat_standardize_cell(lattice, position, types, num_atom, &
    & to_primitive, no_idealize, symprec, angle_tolerance) bind(c)
      import c_int, c_double
      real(c_double), intent(inout) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(inout) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      integer(c_int), intent(in), value :: to_primitive, no_idealize
      real(c_double), intent(in), value :: symprec, angle_tolerance
      integer(c_int) :: spgat_standardize_cell
    end function spgat_standardize_cell
 
    function spg_get_ir_reciprocal_mesh(grid_point, map, mesh, is_shift, &
    & is_time_reversal, lattice, position, types, num_atom, symprec) bind(c)
      import c_int, c_double
      !   Beware the map refers to positions starting at 0
      integer(c_int), intent(out) :: grid_point(3, *), map(*) ! size is product(mesh)
      integer(c_int), intent(in) :: mesh(3), is_shift(3)
      integer(c_int), intent(in), value :: is_time_reversal
      real(c_double), intent(in) :: lattice(3, 3), position(3, *)
      integer(c_int), intent(in) :: types(*)
      integer(c_int), intent(in), value :: num_atom
      real(c_double), intent(in), value :: symprec
      integer(c_int) :: spg_get_ir_reciprocal_mesh ! the number of points in the reduced mesh
    end function spg_get_ir_reciprocal_mesh
 
    function spg_get_stabilized_reciprocal_mesh(grid_point, map, mesh, is_shift, &
    & is_time_reversal, lattice, num_rot, rotations, num_q, qpoints) bind(c)
      import c_int, c_double
      !   Beware the map refers to positions starting at 0
      integer(c_int), intent(out) :: grid_point(3, *), map(*)
      integer(c_int), intent(in) :: mesh(3)
      integer(c_int), intent(in) :: is_shift(3)
      integer(c_int), intent(in), value :: is_time_reversal
      real(c_double), intent(in) :: lattice(3, 3)
      integer(c_int), intent(in), value :: num_rot
      integer(c_int), intent(in) :: rotations(3, 3, *)
      integer(c_int), intent(in), value :: num_q
      real(c_double), intent(in) :: qpoints(3, *)
      integer(c_int) :: spg_get_stabilized_reciprocal_mesh
    end function spg_get_stabilized_reciprocal_mesh
 
    function spg_get_error_code() bind(c, name='spg_get_error_code')
      import spglib_success
      integer(kind(SPGLIB_SUCCESS)) :: spg_get_error_code
    end function spg_get_error_code
 
  end interface
 
  public :: spglibdataset, spg_get_dataset, &
  & spg_get_symmetry, spgat_get_symmetry, &
  & spg_get_symmetry_with_collinear_spin, &
  & spgat_get_symmetry_with_collinear_spin, &
  & spg_get_symmetry_with_site_tensors, &
  & spgat_get_symmetry_with_site_tensors, &
  & spg_get_multiplicity, spgat_get_multiplicity, &
  & spg_delaunay_reduce, spg_niggli_reduce, &
  & spg_find_primitive, spgat_find_primitive, &
  & spg_get_international, spgat_get_international, &
  & spg_get_schoenflies, spgat_get_schoenflies, &
  & spg_get_pointgroup, spg_refine_cell, spgat_refine_cell, &
  & spg_standardize_cell, spgat_standardize_cell, &
  & spg_get_ir_reciprocal_mesh, &
  & spg_get_stabilized_reciprocal_mesh, &
  & spg_get_error_code, spg_get_error_message, &
  & spglibspacegrouptype, spg_get_spacegroup_type
 
contains
 
  function spg_get_error_message(spglib_error)
    integer(kind(SPGLIB_SUCCESS)) :: spglib_error
    character(len=32) :: spg_get_error_message
 
    character, pointer, dimension(:) :: message
    type(c_ptr) :: message_ptr
 
    integer :: i
 
    interface
 
      function spg_get_error_message_c(spglib_error) &
      & bind(c, name='spg_get_error_message')
        import c_ptr, spglib_success
 
        integer(kind(SPGLIB_SUCCESS)), value :: spglib_error
        type(c_ptr) :: spg_get_error_message_c
 
      end function spg_get_error_message_c
 
    end interface
 
    message_ptr = spg_get_error_message_c(spglib_error)
    call c_f_pointer(message_ptr, message, [len(spg_get_error_message)])
 
    spg_get_error_message = ' '
    do i = 1, len(spg_get_error_message)
      if (message(i) == c_null_char) exit
      spg_get_error_message(i:i) = message(i)
    end do
 
  end function spg_get_error_message
 
  function spg_get_spacegroup_type(hall_number) result(spgtype)
    integer(c_int), intent(in) :: hall_number
    type(spglibspacegrouptype) :: spgtype
 
    type, bind(c) :: spglibspacegrouptype_c
      integer(c_int) :: number
      character(kind=c_char) :: international_short(11)
      character(kind=c_char) :: international_full(20)
      character(kind=c_char) :: international(32)
      character(kind=c_char) :: schoenflies(7)
      integer(c_int) :: hall_number
      character(kind=c_char) :: hall_symbol(17)
      character(kind=c_char) :: choice(6)
      character(kind=c_char) :: pointgroup_international(6)
      character(kind=c_char) :: pointgroup_schoenflies(4)
      integer(c_int) :: arithmetic_crystal_class_number
      character(kind=c_char) :: arithmetic_crystal_class_symbol(7)
    end type spglibspacegrouptype_c
 
    interface
 
      function spg_get_spacegroup_type_c(hall_number) &
      & bind(c, name='spg_get_spacegroup_type')
        import c_int, spglibspacegrouptype_c
        integer(c_int), intent(in), value :: hall_number
        type(spglibspacegrouptype_c) :: spg_get_spacegroup_type_c
      end function spg_get_spacegroup_type_c
 
    end interface
 
    type(spglibspacegrouptype_c):: spgtype_c
    integer :: i
 
    spgtype_c = spg_get_spacegroup_type_c(hall_number)
 
    spgtype%number = spgtype_c%number
    spgtype%hall_number = spgtype_c%hall_number
    spgtype%arithmetic_crystal_class_number = &
    & spgtype_c%arithmetic_crystal_class_number
 
    do i = 1, size(spgtype_c%international_short)
      if (spgtype_c%international_short(i) == c_null_char) then
        spgtype%international_short(i:) = ' '
        exit
      end if
      spgtype%international_short(i:i) = spgtype_c%international_short(i)
    end do
 
    do i = 1, size(spgtype_c%international_full)
      if (spgtype_c%international_full(i) == c_null_char) then
        spgtype%international_full(i:) = ' '
        exit
      end if
      spgtype%international_full(i:i) = spgtype_c%international_full(i)
    end do
 
    do i = 1, size(spgtype_c%international)
      if (spgtype_c%international(i) == c_null_char) then
        spgtype%international(i:) = ' '
        exit
      end if
      spgtype%international(i:i) = spgtype_c%international(i)
    end do
 
    do i = 1, size(spgtype_c%schoenflies)
      if (spgtype_c%schoenflies(i) == c_null_char) then
        spgtype%schoenflies(i:) = ' '
        exit
      end if
      spgtype%schoenflies(i:i) = spgtype_c%schoenflies(i)
    end do
 
    do i = 1, size(spgtype_c%hall_symbol)
      if (spgtype_c%hall_symbol(i) == c_null_char) then
        spgtype%hall_symbol(i:) = ' '
        exit
      end if
      spgtype%hall_symbol(i:i) = spgtype_c%hall_symbol(i)
    end do
 
    do i = 1, size(spgtype_c%choice)
      if (spgtype_c%choice(i) == c_null_char) then
        spgtype%choice(i:) = ' '
        exit
      end if
      spgtype%choice(i:i) = spgtype_c%choice(i)
    end do
 
    do i = 1, size(spgtype_c%pointgroup_international)
      if (spgtype_c%pointgroup_international(i) == c_null_char) then
        spgtype%pointgroup_international(i:) = ' '
        exit
      end if
      spgtype%pointgroup_international(i:i) = &
      & spgtype_c%pointgroup_international(i)
    end do
 
    do i = 1, size(spgtype_c%pointgroup_schoenflies)
      if (spgtype_c%pointgroup_schoenflies(i) == c_null_char) then
        spgtype%pointgroup_schoenflies(i:) = ' '
        exit
      end if
      spgtype%pointgroup_schoenflies(i:i) = &
      & spgtype_c%pointgroup_schoenflies(i)
    end do
 
    do i = 1, size(spgtype_c%arithmetic_crystal_class_symbol)
      if (spgtype_c%arithmetic_crystal_class_symbol(i) == c_null_char) then
        spgtype%arithmetic_crystal_class_symbol(i:) = ' '
        exit
      end if
      spgtype%arithmetic_crystal_class_symbol(i:i) = &
      & spgtype_c%arithmetic_crystal_class_symbol(i)
    end do
 
  end function spg_get_spacegroup_type
 
  function spg_get_dataset(lattice, position, types, num_atom, symprec) result(dset)
 
    real(c_double), intent(in) :: lattice(3, 3)
    real(c_double), intent(in) :: position(3, *)
    integer(c_int), intent(in) :: types(*)
    integer(c_int), intent(in), value :: num_atom
    real(c_double), intent(in), value :: symprec
    type(spglibdataset) :: dset
 
    type, bind(c) :: spglibdataset_c
      integer(c_int) :: spacegroup_number
      integer(c_int) :: hall_number
      character(kind=c_char) :: international_symbol(11)
      character(kind=c_char) :: hall_symbol(17)
      character(kind=c_char) :: choice(6)
      real(c_double) :: transformation_matrix(3, 3)
      real(c_double) :: origin_shift(3)
      integer(c_int) :: n_operations
      type(c_ptr) :: rotations
      type(c_ptr) :: translations
      integer(c_int) :: n_atoms
      type(c_ptr) :: wyckoffs
      type(c_ptr) :: site_symmetry_symbols
      type(c_ptr) :: equivalent_atoms
      type(c_ptr) :: crystallographic_orbits
      real(c_double) :: primitive_lattice(3, 3)
      type(c_ptr) :: mapping_to_primitive
      integer(c_int) :: n_std_atoms
      real(c_double) :: std_lattice(3, 3)
      type(c_ptr) :: std_types
      type(c_ptr) :: std_positions
      real(c_double)  :: std_rotation_matrix(3, 3)
      type(c_ptr) :: std_mapping_to_primitive
      character(kind=c_char) :: pointgroup_symbol(6)
    end type spglibdataset_c
 
    interface
      function spg_get_dataset_c(lattice, position, types, num_atom, symprec) &
      & bind(c, name='spg_get_dataset')
        import c_int, c_double, c_ptr
        real(c_double), intent(in) :: lattice(3, 3)
        real(c_double), intent(in) :: position(3, *)
        integer(c_int), intent(in) :: types(*)
        integer(c_int), intent(in), value :: num_atom
        real(c_double), intent(in), value :: symprec
        type(c_ptr) :: spg_get_dataset_c
      end function spg_get_dataset_c
 
      subroutine spg_free_dataset_c(dataset) bind(c, name='spg_free_dataset')
        import spglibdataset_c
        type(spglibdataset_c), intent(inout) :: dataset
      end subroutine spg_free_dataset_c
 
    end interface
 
    type(spglibdataset_c), pointer :: dset_c
    type(c_ptr) :: dataset_ptr_c
    integer(c_int) :: n_operations, n_atoms, n_std_atoms
    integer :: i
    real(c_double), pointer :: translations(:, :), std_positions(:, :)
    integer(c_int), pointer :: rotations(:, :, :), wyckoffs(:), equivalent_atoms(:)
    integer(c_int), pointer :: crystallographic_orbits(:), std_types(:)
 
    dataset_ptr_c = spg_get_dataset_c(lattice, position, types, num_atom, symprec)
 
    if (c_associated(dataset_ptr_c)) then
 
      dset%spglib_error = spglib_success
 
      call c_f_pointer(dataset_ptr_c, dset_c)
 
      dset%spacegroup_number = dset_c%spacegroup_number
      dset%hall_number = dset_c%hall_number
      dset%transformation_matrix = dset_c%transformation_matrix
      dset%origin_shift = dset_c%origin_shift
      dset%n_operations = dset_c%n_operations
      dset%n_atoms = dset_c%n_atoms
      dset%n_std_atoms = dset_c%n_std_atoms
      dset%std_lattice = dset_c%std_lattice
      dset%std_rotation_matrix = dset_c%std_rotation_matrix
      dset%primitive_lattice = dset_c%primitive_lattice
 
      ! Copy C strings to Fortran characters, converting C NULL to Fortran space padded strings
      do i = 1, size(dset_c%international_symbol)
        if (dset_c%international_symbol(i) == c_null_char) then
          dset%international_symbol(i:) = ' '
          exit
        end if
        dset%international_symbol(i:i) = dset_c%international_symbol(i)
      end do
 
      do i = 1, size(dset_c%hall_symbol)
        if (dset_c%hall_symbol(i) == c_null_char) then
          dset%hall_symbol(i:) = ' '
          exit
        end if
        dset%hall_symbol(i:i) = dset_c%hall_symbol(i)
      end do
 
      do i = 1, size(dset_c%choice)
        if (dset_c%choice(i) == c_null_char) then
          dset%choice(i:) = ' '
          exit
        end if
        dset%choice(i:i) = dset_c%choice(i)
      end do
 
      do i = 1, size(dset_c%pointgroup_symbol)
        if (dset_c%pointgroup_symbol(i) == c_null_char) then
          dset%pointgroup_symbol(i:) = ' '
          exit
        end if
        dset%pointgroup_symbol(i:i) = dset_c%pointgroup_symbol(i)
      end do
 
      n_operations = dset_c%n_operations
      n_atoms = dset_c%n_atoms
      n_std_atoms = dset_c%n_std_atoms
 
      call c_f_pointer(dset_c%rotations, rotations, shape=[3, 3, n_operations])
      call c_f_pointer(dset_c%translations, translations, shape=[3, n_operations])
      call c_f_pointer(dset_c%wyckoffs, wyckoffs, shape=[n_atoms])
      call c_f_pointer(dset_c%equivalent_atoms, equivalent_atoms, shape=[n_atoms])
      call c_f_pointer(dset_c%crystallographic_orbits, crystallographic_orbits, shape=[n_atoms])
      call c_f_pointer(dset_c%std_types, std_types, shape=[n_std_atoms])
      call c_f_pointer(dset_c%std_positions, std_positions, shape=[3, n_std_atoms])
 
      allocate (dset%rotations(3, 3, n_operations))
      allocate (dset%translations(3, n_operations))
      allocate (dset%wyckoffs(n_atoms))
      allocate (dset%equivalent_atoms(n_atoms))
      allocate (dset%crystallographic_orbits(n_atoms))
      allocate (dset%std_types(n_std_atoms))
      allocate (dset%std_positions(3, n_std_atoms))
 
      dset%rotations = rotations
      dset%translations = translations
      dset%wyckoffs = wyckoffs
      dset%equivalent_atoms = equivalent_atoms
      dset%crystallographic_orbits = crystallographic_orbits
      dset%std_types = std_types
      dset%std_positions = std_positions
 
      call spg_free_dataset_c(dset_c)
 
    else
 
      dset%spglib_error = spg_get_error_code()
 
      dset%spacegroup_number = 0
      dset%hall_number = 0
      dset%international_symbol = ' '
      dset%hall_symbol = ' '
      dset%choice = ' '
      dset%transformation_matrix = 0.0_c_double
      dset%origin_shift = 0.0_c_double
      dset%n_operations = 0
      dset%n_atoms = 0
      dset%n_std_atoms = 0
      dset%std_lattice = 0.0_c_double
      dset%primitive_lattice = 0.0_c_double
      dset%pointgroup_symbol = ' '
 
    end if
 
  end function spg_get_dataset
 
end module spglib_f08