Prim#

class libcasm.configuration.Prim( self: Prim, xtal_prim: Prim, )#

Bases: pybind11_object

A data structure that includes a shared libcasm.xtal.Prim specifying the parent crystal structure and allowed degrees of freedom (DoF), along with the symmetry representations needed for applying symmetry to Configuration.

Constructor

Parameters:: xtal_prim (Prim) – A libcasm.xtal.Prim

Methods

`from_dict`	Construct a Prim from a Python dict.
`from_json`	Construct a Prim from a JSON-formatted string.
`global_dof_basis`	Returns the prim DoF basis matrix, B, for global DoF values of type key.
`global_dof_basis_inv`	Returns the prim DoF basis matrix inverse, B_inv, for global DoF values of type key.
`global_dof_matrix_rep`	Returns the symmetry group representation that describes how global " continuous DoF transform under symmetry.
`local_dof_basis`	Returns the prim DoF basis matrix, B, for local DoF values of type key on sublattice sublattice_index.
`local_dof_basis_inv`	Returns the prim DoF basis matrix inverse, B_inv, for local DoF values of type key on sublattice sublattice_index.
`local_dof_matrix_rep`	Returns the symmetry group representation that describes how local " continuous DoF transform under symmetry.
`to_dict`	Represent the Prim as a Python dict
`to_json`	Represent the Prim as a JSON-formatted string.

Attributes

`atom_position_symgroup_rep`	The symmetry group representation that describes how the atom positions of molecular occupants transform under symmetry.
`continuous_magspin_flavor`	The continuous magspin DoF flavor if present, else None.
`continuous_magspin_key`	The continuous magspin DoF key if present, else None.
`crystal_point_group`	The crystal point group.
`discrete_atomic_magspin_flavor`	The discrete atomic magspin flavor if present, else None.
`discrete_atomic_magspin_key`	The discrete atomic magspin key if present, else None.
`factor_group`	The factor group.
`has_anisotropic_occupants`	Returns True if any permutation in `Prim.occ_symgroup_rep()` is non-trivial, False otherwise.
`has_occupation_dofs`	True if >1 occupant allowed on any sublattice, False otherwise.
`integral_site_coordinate_symgroup_rep`	The symmetry group representation for transforming `IntegralSiteCoordinate` by prim factor group operations.
`is_atomic`	True if the prim allows 1 or more occupants on each site, all occupants have a single atom without coordinate offset, and no occupants have `Occupant` properties, only `AtomComponent` properties.
`lattice_point_group`	The lattice point group.
`occ_symgroup_rep`	The symmetry group representation that describes how occupant indices transform under symmetry.
`xtal_prim`	The internal shared `libcasm.xtal.Prim`