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api_core.md

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Core functions

Summary

Spgrep provides its core functions to enumerate irreducible representations (irreps) from given

  • crystal structures ((lattice, positions, numbers)) or magnetic crystal structures ((lattice, positions, numbers, magmoms)),
  • symmetry operations of space groups ((rotations, translations)) or magnetic space groups ((rotations, translations, time_reversals)),
  • and symmetry operations of crystallographic point groups (rotations).

For a given crystal structure or symmetry operations, Spgrep calculates the following representations:

  • Linear irreps (See {ref}space_group_irreps)
  • Physically irreps (See {ref}physically_irreps)
  • Projective irreps for spinor (See {ref}spin_representation)
  • Projective irreducible co-representation (co-reps) for spinor (See {ref}corep)

The following tables summarize core functions for a combination of representations and inputs.

Functions for (magnetic) crystal structure

Tasks (Magnetic) crystal structure
Linear irreps {func}spgrep.get_spacegroup_irreps
Projective irreps for spinor {func}spgrep.get_spacegroup_spinor_irreps
Projective co-reps for spinor {func}spgrep.get_spacegroup_spinor_irreps with magmoms

Functions for (magnetic) space-group symmetry operations

Tasks (Magnetic) space group
Linear irreps {func}spgrep.get_spacegroup_irreps_from_primitive_symmetry
Physically irreps {func}spgrep.get_spacegroup_irreps_from_primitive_symmetry with real=True
Projective irreps for spinor {func}spgrep.get_spacegroup_spinor_irreps_from_primitive_symmetry
Projective co-reps for spinor {func}spgrep.get_spacegroup_spinor_irreps_from_primitive_symmetry with time_reversals

Functions for (magnetic) crystallographic point-group symmetry operations

Tasks (Magnetic) point group
Linear irreps {func}spgrep.get_crystallographic_pointgroup_irreps_from_symmetry
Physically irreps {func}spgrep.get_crystallographic_pointgroup_irreps_from_symmetry with real=True
Projective irreps for spinor {func}spgrep.get_crystallographic_pointgroup_spinor_irreps_from_symmetry
Projective co-reps for spinor {func}spgrep.get_crystallographic_pointgroup_spinor_irreps_from_symmetry with time_reversals

Linear representation

Space group

    .. autofunction:: spgrep.get_spacegroup_irreps

    .. autofunction:: spgrep.get_spacegroup_irreps_from_primitive_symmetry

Crystallographic point group

    .. autofunction:: spgrep.get_crystallographic_pointgroup_irreps_from_symmetry

Spin representation

Space group

    .. autofunction:: spgrep.get_spacegroup_spinor_irreps

    .. autofunction:: spgrep.get_spacegroup_spinor_irreps_from_primitive_symmetry

Crystallographic point group

    .. autofunction:: spgrep.get_crystallographic_pointgroup_spinor_irreps_from_symmetry