Flags to control action of magnetic symmetry operations

• Narrow functionality of is_magnetic and rename to with_time_reversal

• Add is_axial

• Retain tensor_rank

spg_get_symmetry_with_site_tensors (C API)

• tensor_rank=0

  • with_time_reversal=true: \(1' \circ m = -m\)

    • is_axial=true: \((\mathbf{R}, \mathbf{v}) \circ m = (\det\mathbf{R}) m\)

    • is_axial=false: \((\mathbf{R}, \mathbf{v}) \circ m = m\)

  • with_time_reversal=false: \(1' \circ m = m\)

    • is_axial=true: \((\mathbf{R}, \mathbf{v}) \circ m = (\det\mathbf{R}) m\)

    • is_axial=false: \((\mathbf{R}, \mathbf{v}) \circ m = m\)

• tensor_rank=1

  • with_time_reversal=true: \(1' \circ \mathbf{m} = -\mathbf{m}\)

    • is_axial=true: \((\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = (\mathrm{det} \mathbf{R}) \mathbf{R} \mathbf{m}\)

    • is_axial=false: \((\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = \mathbf{R} \mathbf{m}\)

  • with_time_reversal=false: \(1' \circ \mathbf{m} = \mathbf{m}\)

    • is_axial=true: \((\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = (\mathrm{det} \mathbf{R}) \mathbf{R} \mathbf{m}\)

    • is_axial=false: \((\mathbf{R}, \mathbf{v}) \circ \mathbf{m} = \mathbf{R} \mathbf{m}\)

get_symmetry and get_magnetic_symmetry (Python API)

Deprecate is_magnetic in get_symmetry, and the functionality is replaced by get_magnetic_symmetry.

Add new function get_magnetic_symmetry((lattice, positions, numbers, magmoms), is_axial=None, with_time_reversal=True)

• magmoms = None or not specified: other flags have no effect

• magmoms.shape = (num_atoms, ): call C API with tensor_rank=0, is_axial (default=false), and with_time_reversal (collinear magnetic like)

• magmoms.shape = (num_atoms, 3): call C API with tensor_rank=1, is_axial (default=true), and with_time_reversal (non-collinear magnetic like)

get_magnetic_symmetry_dataset (Python API)

get_magnetic_symmetry_dataset((lattice, positions, numbers, magmoms), is_axial=None, with_time_reversal=True)

• call get_magnetic_symmetry with is_axial and with_time_reversal