Source code for gpaw.point_groups.group

"""Point-group object."""
from typing import Dict
import numpy as np
from gpaw.hints import Array2D


[docs]class PointGroup: def __init__(self, name: str): """Point-group object. Name must be one of: C2, C2v, C3v, D2d, D3h, D5, D5h, Ico, Ih, Oh, Td or Th. """ import gpaw.point_groups.groups as groups self.name = name group = getattr(groups, name)() self.character_table = np.array(group.character_table) self.operations: Dict[str, Array2D] = {} for opname, op in group.operations: assert opname not in self.operations, opname if not isinstance(op, np.ndarray): op = op(np.eye(3)) self.operations[opname] = op self.symmetries = group.symmetries self.nops = group.nof_operations self.complex = getattr(group, 'complex', False) self.translations = [self.symmetries[t] for t in (group.Tx_i, group.Ty_i, group.Tz_i)] def __str__(self) -> str: lines = [[self.name] + list(self.operations)] for sym, coefs in zip(self.symmetries, self.character_table): lines.append([sym] + list(coefs)) return '\n'.join(f'{line[0]:5}' + ''.join(f'{word:>10}' for word in line[1:]) for line in lines) + '\n'
[docs] def get_normalized_table(self) -> Array2D: """Normalized character table.""" # Divide by degeneracies: return self.character_table / self.character_table[:, :1]