Coverage for gpaw/test/response/test_chi0_cylindrical.py: 100%

1import pytest 

2 

3from ase.units import Hartree 

4from gpaw.response.df import DielectricFunction 

5from gpaw.response.qpd import SingleCylQPWDescriptor 

6 

7 

8@pytest.mark.response 

9def test_response_gw_MoS2_cut(gpw_files): 

10 ecut_sphere = 50.0 

11 

12 DFs = DielectricFunction(calc=gpw_files['mos2_pw'], 

13 frequencies={'type': 'nonlinear', 

14 'domega0': 0.5}, 

15 ecut=ecut_sphere, 

16 truncation='2D', 

17 hilbert=False) 

18 dfs1, dfs2 = DFs.get_dielectric_function() 

19 

20 ecut_cyl = { 

21 'class': SingleCylQPWDescriptor, 

22 'kwargs': {'ecut_xy': ecut_sphere / Hartree, 

23 'ecut_z': 0.5 * ecut_sphere / Hartree} 

24 } 

25 

26 DFc = DielectricFunction(calc=gpw_files['mos2_pw'], 

27 frequencies={'type': 'nonlinear', 

28 'domega0': 0.5}, 

29 ecut=ecut_cyl, 

30 truncation='2D', 

31 hilbert=False) 

32 dfc1, dfc2 = DFc.get_dielectric_function() 

33 

34 assert dfc1 == pytest.approx(dfs1, rel=1e-6) 

35 assert dfc2 == pytest.approx(dfs2, rel=5e-2)