Coverage for gpaw/test/lcao/test_fftmixer.py: 100%

1import pytest 

2from ase import Atoms 

3 

4from gpaw import GPAW, LCAO 

5from gpaw.mixer import FFTMixer 

6 

7 

8def test_lcao_fftmixer(): 

9 bulk = Atoms('Li', pbc=True, 

10 cell=[2.6, 2.6, 2.6]) 

11 k = 4 

12 bulk.calc = GPAW(mode=LCAO(), 

13 kpts=(k, k, k), 

14 mixer=FFTMixer()) 

15 e = bulk.get_potential_energy() 

16 assert e == pytest.approx(-1.710364, abs=1e-4)