Coverage for gpaw/test/hubbard/test_hubbard_U_string.py: 100%

1from gpaw.hubbard import parse_hubbard_string 

2from ase.units import Hartree 

3 

4 

5def test_hubbard_u_string(): 

6 # Format of string = type:l,U,scale;l,U,scale 

7 # U has an internal unit conversion to atomic units 

8 

9 # Simple single correction 

10 string = ':d,5,0' 

11 setuptype, hubbard = parse_hubbard_string(string) 

12 assert setuptype == 'paw' 

13 assert hubbard._tuple() == ([2], [5.0 / Hartree], [False]) 

14 

15 

16def test_single_correction_without_scale(): 

17 string = ':d,5' 

18 setuptype, hubbard = parse_hubbard_string(string) 

19 assert setuptype == 'paw' 

20 assert hubbard._tuple() == ([2], [5.0 / Hartree], [True]) 

21 

22 

23def test_multi_correction(): 

24 string = 'ae:s,3,0;p,2.5,1;f,0.5,0' 

25 expected = ([0, 1, 3], 

26 [3.0 / Hartree, 2.5 / Hartree, 0.5 / Hartree], 

27 [False, True, False]) 

28 setuptype, hubbard = parse_hubbard_string(string) 

29 assert setuptype == 'ae' 

30 assert hubbard._tuple() == expected