Coverage for gpaw/point_groups/group.py: 100%

1"""Point-group object.""" 

2from typing import Dict 

3import numpy as np 

4from gpaw.typing import Array2D 

5 

6 

7class PointGroup: 

8 def __init__(self, name: str): 

9 """Point-group object. 

10 

11 Name must be one of: C2, C2v, C3v, D2d, D3h, D5, D5h, 

12 Ico, Ih, Oh, Td or Th. 

13 """ 

14 import gpaw.point_groups.groups as groups 

15 self.name = name 

16 group = getattr(groups, name)() 

17 self.character_table = np.array(group.character_table) 

18 self.operations: Dict[str, Array2D] = {} 

19 for opname, op in group.operations: 

20 assert opname not in self.operations, opname 

21 if not isinstance(op, np.ndarray): 

22 op = op(np.eye(3)) 

23 self.operations[opname] = op 

24 self.symmetries = group.symmetries 

25 self.nops = group.nof_operations 

26 self.complex = getattr(group, 'complex', False) 

27 self.translations = [self.symmetries[t] 

28 for t in (group.Tx_i, group.Ty_i, group.Tz_i)] 

29 

30 def __str__(self) -> str: 

31 lines = [[self.name] + list(self.operations)] 

32 for sym, coefs in zip(self.symmetries, self.character_table): 

33 lines.append([sym] + list(coefs)) 

34 return '\n'.join(f'{line[0]:5}' + 

35 ''.join(f'{word:>10}' for word in line[1:]) 

36 for line in lines) + '\n' 

37 

38 def get_normalized_table(self) -> Array2D: 

39 """Normalized character table.""" 

40 # Divide by degeneracies: 

41 return self.character_table / self.character_table[:, :1]