Coverage for gpaw/test/setups/test_generator2.py: 100%

1import numpy as np 

2import pytest 

3 

4from gpaw.atom.generator2 import generate 

5from gpaw.setup import Setup 

6from gpaw.xc import XC 

7 

8 

9@pytest.mark.serial 

10def test_lithium(in_tmp_dir): 

11 G = generate('Li', 3, '2s,2p,s', [2.1, 2.1], 2.0, None, 2, 'PBE', True) 

12 assert G.check_all() 

13 basis = G.create_basis_set() 

14 basis.write_xml() 

15 setup = G.make_paw_setup('test') 

16 setup.write_xml() 

17 

18 

19@pytest.mark.serial 

20def test_pseudo_h(in_tmp_dir): 

21 G = generate('H', 1.25, '1s,s', [0.9], 0.7, None, 2, 'PBE', True) 

22 assert G.check_all() 

23 basis = G.create_basis_set() 

24 basis.write_xml() 

25 setup_data = G.make_paw_setup('test') 

26 setup_data.write_xml() 

27 

28 xc = XC('PBE') 

29 setup = Setup(setup_data, xc, lmax=2) 

30 T_Lqp = setup.calculate_T_Lqp(1, 3, 2, 

31 jlL_i=[(0, 0, 0), (1, 0, 0)]) 

32 assert (T_Lqp[1:] == 0.0).all() 

33 assert T_Lqp[0] == pytest.approx(np.eye(3) / (4 * np.pi)**0.5) 

34 B_pqL = setup.xc_correction.B_pqL 

35 assert B_pqL == pytest.approx(T_Lqp.T)