Coverage for gpaw/test/pipekmezey/test_pm_fd.py: 100%

1import pytest 

2from ase import Atoms 

3from gpaw import GPAW 

4from gpaw.pipekmezey.pipek_mezey_wannier import PipekMezey 

5 

6 

7@pytest.mark.pipekmezey 

8def test_pipekmezey_fd(in_tmp_dir): 

9 

10 atoms = Atoms('CO', 

11 positions=[[0, 0, 0], 

12 [0, 0, 1.128]]) 

13 atoms.center(vacuum=5) 

14 

15 calc = GPAW(mode='fd', 

16 h=0.24, 

17 convergence={'density': 1e-4, 

18 'eigenstates': 1e-4}) 

19 

20 calc.atoms = atoms 

21 calc.calculate() 

22 

23 PM = PipekMezey(calc=calc, seed=42) 

24 PM.localize() 

25 

26 P = PM.get_function_value() 

27 

28 assert P == pytest.approx(3.365, abs=0.001)