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

1import pytest 

2from ase import Atoms 

3from gpaw import GPAW, FermiDirac 

4from gpaw.utilities.adjust_cell import adjust_cell 

5 

6 

7def test_Hubbard_U_Zn(): 

8 h = .35 

9 box = 3. 

10 energy_tolerance = 0.0004 

11 

12 s = Atoms('Zn') 

13 adjust_cell(s, box, h=h) 

14 

15 E = {} 

16 E_U = {} 

17 for spin in [0, 1]: 

18 params = dict(h=h, 

19 spinpol=spin, 

20 mode='lcao', 

21 basis='sz(dzp)', 

22 parallel=dict(kpt=1), 

23 charge=1, 

24 occupations=FermiDirac(width=0.1, fixmagmom=spin)) 

25 s.calc = GPAW(**params) 

26 E[spin] = s.get_potential_energy() 

27 s.calc = GPAW(**params, setups=':d,3.0,1') 

28 E_U[spin] = s.get_potential_energy() 

29 

30 assert E[0] == pytest.approx(E[1], abs=energy_tolerance) 

31 assert E_U[0] == pytest.approx(E_U[1], abs=energy_tolerance) 

32 assert E_U[0] - E[0] == pytest.approx(-0.167, abs=0.002)