Re: [Spglib-users] How to get equivalent_atoms using fortran code

[VeiWANG <wa...@ic...>]


I got it. Thanks again. 

> 
> Yes, almost. A slight change may exist in spg_get_symmetry_with_collinear_spin.
> 
> Togo
> 
> On Thu, Jun 15, 2023 at 3:31 PM VeiWANG via Spglib-users
> <spg...@li...> wrote:
>> Hi Togo sensei,
>> Thank for your valuable advice. I have got the equivalent_atoms list by via spg_get_dataset function. By the way, I still use spglig.1.x. Is the spglig.2.x fully compatible with spglig.1.x for fortran interface?
>> Best,
>> Wang
>> 下面是被转发的邮件：
>> 发件人: Atsushi Togo <atz...@gm...>
>> 主题: 回复：[Spglib-users] How to get equivalent_atoms using fortran code
>> 日期: 2023年6月15日 GMT+8 09:14:30
>> 收件人: spg...@li...
>> 回复给: spg...@li...
>> Hi Wang,
>> Without spin, spg_get_dataset, and with spin, spg_get_magnetic_dataset
>> is recommended to use. However for the latter, the fortran interface
>> has not been written yet. A possible route is using
>> spg_get_symmetry_with_site_tensors. The interface is
>> 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
>> Unfortunately, I haven't wrote any example of it, but I hope it can be
>> guessed from C-api doc.
>> https://spglib.readthedocs.io/en/latest/api.html#spg-get-symmetry-with-site-tensors
>> https://spglib.readthedocs.io/en/latest/development/magnetic_symmetry_flags.html#magnetic-action-flags
>> If you want to specify collinear spin, the array length is the number
>> of atoms, tensor_rank=0, is_axial=0, and with_time_reversal =1. For
>> the non-collinear case, the array length is the number-of-atoms x 3,
>> tensor_rank=1, is_axial=1, and with_time_reversal =1. These are the
>> typical choices.
>> The spin_flips array stores if the spin is flipped or not by the found
>> symmety operations. Therefore the length is the number of symmetry
>> operations. The number of symmetry operations is unknown before
>> running this function, so you have to prepare large enough symmetry
>> operations related arrays, whose length is considered to inform to
>> spglib by max_size.
>> Togo
>> On Tue, Jun 13, 2023 at 8:29 PM VeiWANG via Spglib-users
>> <spg...@li...> wrote:
>> Dear all,
>> I am currently trying to use Fortran code to obtain the equivalent_atoms using spglib, with input variables of lattice vectors and atom positions. Could anyone provide guidance on how to implement this?
>> If I understand correctly, to obtain the equivalent_atoms, I first simply call the spg_get_symmetry function, which requires input variables of max_size, lattice, position, types, num_atom, and optional parameter symprec. And then I use the spg_get_symmetry_with_collinear_spin function, which takes an additional input variable of spins and outputs equivalent_atoms directly from the function. I was wondering if anyone has experience using spin information with spglib and if so, how to incorporate it into the function. Thank you for your assistance.
>> Best,
>> Wang
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>> --
>> Atsushi Togo
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> 
> 
> -- 
> Atsushi Togo
> 
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