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

1import pytest 

2from gpaw import GPAW 

3from gpaw.response.groundstate import ResponsePAWDataset 

4from gpaw.response.paw import calculate_pair_density_correction 

5import numpy as np 

6 

7 

8@pytest.mark.response 

9def test_two_phi_integrals(gpw_files): 

10 calc = GPAW(gpw_files['bn_pw']) 

11 

12 setup = calc.wfs.setups[0] 

13 pawdata = ResponsePAWDataset(setup) 

14 k_Gv = np.array([[0.0, 0.0, 0.0]]) 

15 dO_aii = calculate_pair_density_correction(k_Gv, pawdata=pawdata) 

16 assert dO_aii[0] == pytest.approx(setup.dO_ii, 1e-8, 1e-7)