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

1"""This script asserts that the chi's obtained from GS calculations using 

2symmetries and GS calculations not using symmetries return the same results. 

3""" 

4 

5import pytest 

6import numpy as np 

7 

8from gpaw.response import ResponseGroundStateAdapter 

9from gpaw.response.frequencies import FrequencyDescriptor 

10from gpaw.response.chi0 import Chi0Calculator, get_omegamax 

11from gpaw.test.gpwfile import response_band_cutoff 

12 

13 

14@pytest.mark.response 

15def test_symmetry_si2(gpw_files): 

16 ground_states = [ResponseGroundStateAdapter.from_gpw_file(gpw_files[name]) 

17 for name in ['fancy_si_pw_nosym', 'fancy_si_pw']] 

18 band_cutoff = response_band_cutoff['fancy_si_pw'] 

19 

20 # Initialize nonlinear frequency grid 

21 omegamax = get_omegamax(ground_states[0], nbands=band_cutoff) 

22 omegamax_sym = get_omegamax(ground_states[1], nbands=band_cutoff) 

23 assert omegamax_sym == pytest.approx(omegamax) 

24 wd = FrequencyDescriptor.from_array_or_dict( 

25 {'type': 'nonlinear', 'omegamax': omegamax}) 

26 

27 data_s = [] 

28 for gs in ground_states: 

29 chi0 = Chi0Calculator(gs, wd=wd, nbands=band_cutoff) 

30 data = chi0.calculate([1 / 4, 0, 1 / 4]) 

31 data_s.append(data.chi0_WgG) 

32 

33 # With a non-Gamma q-point as input, we should therefore 

34 # not have any data from the optical limit extensions 

35 assert data.chi0_WxvG is None 

36 assert data.chi0_Wvv is None 

37 

38 datadiff_WgG = np.abs(data_s[0] - data_s[1]) 

39 assert datadiff_WgG == pytest.approx(0, abs=1e-6)