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program spglib_example
use, intrinsic :: iso_c_binding
implicit none
call run_examples()
contains
subroutine run_examples()
print '("Rutile:")'
call example_spg_get_dataset_rutile()
print '("")'
print '("FCC:")'
call example_spg_get_dataset_FCC()
print '("")'
print '("Wurtzite:")'
call example_spg_get_dataset_wurtzite()
end subroutine run_examples
subroutine example_spg_get_dataset_rutile()
integer(c_int) :: num_atom
real(c_double) :: symprec = 1e-6
real(c_double) :: lattice(3, 3)
real(c_double) :: positions(3, 6)
integer(c_int) :: atom_types(6)
integer(c_int) :: mesh(3) = [4, 4, 6]
integer(c_int) :: shifted(3)
integer(c_int) :: grid_point(3, 96)
integer(c_int) :: map(96)
integer(c_int) :: is_time_reversal = 1
real :: a
num_atom = 6
lattice(1, :) = [4.0, 0.0, 0.0]
lattice(2, :) = [0.0, 4.0, 0.0]
lattice(3, :) = [0.0, 0.0, 2.6]
positions(:, 1) = [0.0, 0.0, 0.0]
positions(:, 2) = [0.5, 0.5, 0.5]
positions(:, 3) = [0.3, 0.3, 0.0]
positions(:, 4) = [0.7, 0.7, 0.0]
positions(:, 5) = [0.2, 0.8, 0.5]
positions(:, 6) = [0.8, 0.2, 0.5]
atom_types(:) = [1, 1, 2, 2, 2, 2]
shifted(:) = [1, 1, 1]
call show_syminfo(num_atom, lattice, symprec, atom_types, positions)
call show_grid_info(num_atom, lattice, symprec, atom_types, positions, &
mesh, shifted, is_time_reversal)
end subroutine example_spg_get_dataset_rutile
subroutine example_spg_get_dataset_FCC()
integer(c_int) :: num_atom
real(c_double) :: symprec = 1e-6
real(c_double) :: lattice(3, 3)
real(c_double) :: positions(3, 1)
integer(c_int) :: atom_types(1)
integer(c_int) :: mesh(3) = [4, 4, 4]
integer(c_int) :: shifted(3)
integer(c_int) :: grid_point(3, 64)
integer(c_int) :: map(64)
integer(c_int) :: is_time_reversal = 1
num_atom = 1
lattice(1, :) = [0.0, 2.0, 2.0]
lattice(2, :) = [2.0, 0.0, 2.0]
lattice(3, :) = [2.0, 2.0, 0.0]
positions(:, 1) = [0.0, 0.0, 0.0]
atom_types(1) = 1
shifted = [0, 0, 0]
call show_syminfo(num_atom, lattice, symprec, atom_types, positions)
call show_grid_info(num_atom, lattice, symprec, atom_types, positions, &
mesh, shifted, is_time_reversal)
end subroutine example_spg_get_dataset_FCC
subroutine example_spg_get_dataset_wurtzite
integer(c_int) :: num_atom
real(c_double) :: symprec = 1e-6
real(c_double) :: lattice(3, 3)
real(c_double) :: positions(3, 4)
integer(c_int) :: atom_types(4)
integer(c_int) :: mesh(3) = [6, 6, 4]
integer(c_int) :: shifted(3)
integer(c_int) :: grid_point(3, 144)
integer(c_int) :: map(144)
integer(c_int) :: is_time_reversal = 1
num_atom = 4
lattice(:, 1) = [3.111, -1.5555, 0.0]
lattice(:, 2) = [0.0, 2.6942050311733885, 0.0]
lattice(:, 3) = [0.0, 0.0, 4.988]
positions(:, 1) = [1.0/3, 2.0/3, 0.0]
positions(:, 2) = [2.0/3, 1.0/3, 0.5]
positions(:, 3) = [1.0/3, 2.0/3, 0.6181]
positions(:, 4) = [2.0/3, 1.0/3, 0.1181]
atom_types(:) = [1, 1, 2, 2]
shifted(:) = [0, 0, 1]
call show_syminfo(num_atom, lattice, symprec, atom_types, positions)
call show_grid_info(num_atom, lattice, symprec, atom_types, positions, &
mesh, shifted, is_time_reversal)
end subroutine example_spg_get_dataset_wurtzite
subroutine show_syminfo(num_atom, lattice, symprec, atom_types, positions)
use spglib_f08, only: &
SpglibDataset, &
SpglibSpacegroupType, &
spg_get_dataset, &
spg_get_spacegroup_type, &
spg_get_ir_reciprocal_mesh
! Arguments ------------------------------------
! scalars
integer(c_int), intent(in) :: num_atom
real(c_double), intent(in) :: symprec
! arrays
integer(c_int), intent(in) :: atom_types(num_atom)
real(c_double), intent(in) :: lattice(3, 3)
real(c_double), intent(in) :: positions(3, num_atom)
! Local variables-------------------------------
! scalars
integer :: i, j, space_group, num_sym, indent
character(len=21) :: international
character(len=7) :: schoenflies
character(len=30) :: space
character(len=27) :: wyckoffs
type(SpglibDataset) :: dset
type(SpglibSpacegroupType) :: spgtype
!**************************************************************************
! The allocatable components of dset get deallocated on scope exit
dset = spg_get_dataset(lattice, positions, atom_types, num_atom, symprec)
num_sym = dset%n_operations
wyckoffs = "abcdefghijklmnopqrstuvwxyz"
space = " "
indent = 1
if (dset%spacegroup_number /= 0) then
spgtype = spg_get_spacegroup_type(dset%hall_number)
print('(a, "space_group: ", i3)'), space(1:indent*2), dset%spacegroup_number
print('(a, "international: ", a, a)'), space(1:indent*2), trim(dset%international_symbol)
print('(a, "schoenflies: ", a)'), space(1:indent*2), trim(spgtype%schoenflies)
else
print '("Space group could not be found,")'
end if
print('(a, "atom-type:")'), space(1:indent*2)
do i = 1, num_atom
print('(a, "- { type: ", i3, "}")'), space(1:indent*2), atom_types(i)
end do
print('(a, "real-basis:")'), space(1:indent*2)
do i = 1, 3
print('(a, "- [", f19.14, ", ", f19.14, ", ", f19.14, "]")'), space(1:indent*2), lattice(i, :)
end do
print('(a, "position:")'), space(1:indent*2)
do i = 1, num_atom
print('(a, "- [", f17.14, ", ", f17.14, ", ", f17.14, "]")'), space(1:indent*2), positions(:, i)
end do
print('(a, "operation:")'), space(1:indent*2)
do i = 1, num_sym
print('(a, "- rotation: #", i4)'), space(1:indent*2), i
do j = 1, 3
print('(a, " - [", i3,",", i3,",", i3,"]")'), space(1:indent*2), dset%rotations(:, j, i)
end do
print('(a, " translation: [ ", f10.7,", ", f10.7,", ", f10.7,"]")'), space(1:indent*2), dset%translations(:, i)
end do
print "(a,'wyckoffs:')", space(1:indent*2)
do i = 1, dset%n_atoms
print('(a, "- ", i0, ": ", a)'), space(1:indent*2), i, wyckoffs(dset%wyckoffs(i) + 1:dset%wyckoffs(i) + 1)
end do
print "(a,'equivalent_atoms:')", space(1:indent*2)
do i = 1, dset%n_atoms
print('(a, "- ", i0, ": ", i0)'), space(1:indent*2), i, dset%equivalent_atoms(i) + 1
end do
end subroutine show_syminfo
subroutine show_grid_info(num_atom, lattice, symprec, atom_types, positions, &
mesh, shifted, is_time_reversal)
use spglib_f08, only: spg_get_spacegroup_type, spg_get_ir_reciprocal_mesh
! Arguments ------------------------------------
! scalars
integer(c_int), intent(in) :: num_atom, is_time_reversal
real(c_double), intent(in) :: symprec
! arrays
integer(c_int), intent(in) :: atom_types(num_atom)
integer(c_int), intent(in) :: mesh(3), shifted(3)
real(c_double), intent(in) :: lattice(3, 3)
real(c_double), intent(in) :: positions(3, num_atom)
! Local variables-------------------------------
! scalars
integer :: i, counter, weight, indent
integer :: num_ir_grid
character(len=30) :: space
! arrays
integer(c_int) :: grid_point(3, mesh(1)*mesh(2)*mesh(3))
integer(c_int) :: map(mesh(1)*mesh(2)*mesh(3))
!**************************************************************************
num_ir_grid = spg_get_ir_reciprocal_mesh(grid_point, map, &
& mesh, shifted, is_time_reversal, lattice, positions, &
& atom_types, num_atom, symprec)
space = " "
indent = 1
print('(a, "reciprocal-mesh: [", i3, ", ", i3, ", ", i3, "]")'), space(1:indent*2), mesh(:)
print('(a, "- shifted: [", i3, ", ", i3, ", ", i3, "]")'), space(1:indent*2), shifted(:)
print('(a, "- is_time_reversal: ", i3)'), space(1:indent*2), is_time_reversal
print('(a, "- num-ir-grid-point:", i4)'), space(1:indent*2), num_ir_grid
print('(a, "- ir-grid-point:")'), space(1:indent*2)
counter = 0
do i = 1, product(mesh)
if (i - 1 == map(i)) then
! Ad-hoc and intuitive implementation of weight. Not optimal for very large size
weight = count(map == i - 1)
counter = counter + 1
print '(i5, 3(x,f9.6), 2x,i4,2x, f9.6, 3(x,i4))', counter, &
& real(shifted + 2*grid_point(:, i))/real(2*mesh), map(i) + 1, &
& real(weight)/real(product(mesh)), grid_point(:, i)
end if
end do
end subroutine show_grid_info
end program spglib_example
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