vibeqc.AICCM2026DevBSymmetryPlan

class vibeqc.AICCM2026DevBSymmetryPlan(mesh, space_group_number, international_symbol, hall_number, point_group, wyckoff_letters, site_symmetry_symbols, equivalent_atoms, n_operations_full, operations, incompatible_operation_indices, full_kpoints_frac, full_to_irreducible, irreducible_representative_indices, irreducible_weights, time_reversal, acceleration_applied=False, ao_acceleration_status='diagnostic only; general-k AO sewing and libint petite lists disabled')[source]

Bases: object

Verified symmetry metadata for one finite cyclic cluster.

Parameters:

  • mesh (tuple[int, int, int])

  • space_group_number (int)

  • international_symbol (str)

  • hall_number (int)

  • point_group (str)

  • wyckoff_letters (tuple[str, ...])

  • site_symmetry_symbols (tuple[str, ...])

  • equivalent_atoms (tuple[int, ...])

  • n_operations_full (int)

  • operations (tuple[AICCM2026DevBSymmetryOperation, ...])

  • incompatible_operation_indices (tuple[int, ...])

  • full_kpoints_frac (ndarray)

  • full_to_irreducible (ndarray)

  • irreducible_representative_indices (ndarray)

  • irreducible_weights (ndarray)

  • time_reversal (bool)

  • acceleration_applied (bool)

  • ao_acceleration_status (str)

__init__(mesh, space_group_number, international_symbol, hall_number, point_group, wyckoff_letters, site_symmetry_symbols, equivalent_atoms, n_operations_full, operations, incompatible_operation_indices, full_kpoints_frac, full_to_irreducible, irreducible_representative_indices, irreducible_weights, time_reversal, acceleration_applied=False, ao_acceleration_status='diagnostic only; general-k AO sewing and libint petite lists disabled')
Parameters:

  • mesh (tuple[int, int, int])

  • space_group_number (int)

  • international_symbol (str)

  • hall_number (int)

  • point_group (str)

  • wyckoff_letters (tuple[str, ...])

  • site_symmetry_symbols (tuple[str, ...])

  • equivalent_atoms (tuple[int, ...])

  • n_operations_full (int)

  • operations (tuple[AICCM2026DevBSymmetryOperation, ...])

  • incompatible_operation_indices (tuple[int, ...])

  • full_kpoints_frac (ndarray)

  • full_to_irreducible (ndarray)

  • irreducible_representative_indices (ndarray)

  • irreducible_weights (ndarray)

  • time_reversal (bool)

  • acceleration_applied (bool)

  • ao_acceleration_status (str)

Return type:

None

Methods

__init__(mesh, space_group_number, ...[, ...])

map_cell(operation_index, atom_index, cell)

Map (atom, cell) through one compatible operation.

Attributes

acceleration_applied

ao_acceleration_status

n_kpoints_full

n_kpoints_irreducible

n_operations_compatible

mesh

space_group_number

international_symbol

hall_number

point_group

wyckoff_letters

site_symmetry_symbols

equivalent_atoms

n_operations_full

operations

incompatible_operation_indices

full_kpoints_frac

full_to_irreducible

irreducible_representative_indices

irreducible_weights

time_reversal

mesh: tuple[int, int, int]
space_group_number: int
international_symbol: str
hall_number: int
point_group: str
wyckoff_letters: tuple[str, ...]
site_symmetry_symbols: tuple[str, ...]
equivalent_atoms: tuple[int, ...]
n_operations_full: int
operations: tuple[AICCM2026DevBSymmetryOperation, ...]
incompatible_operation_indices: tuple[int, ...]
full_kpoints_frac: ndarray
full_to_irreducible: ndarray
irreducible_representative_indices: ndarray
irreducible_weights: ndarray
time_reversal: bool
acceleration_applied: bool = False
ao_acceleration_status: str = 'diagnostic only; general-k AO sewing and libint petite lists disabled'
property n_operations_compatible: int
property n_kpoints_full: int
property n_kpoints_irreducible: int
map_cell(operation_index, atom_index, cell)[source]

Map (atom, cell) through one compatible operation.

Parameters:
Return type:

tuple[int, tuple[int, int, int]]