Coverage for gpaw/test/dos/test_pdos.py: 100%

1"""PDOS tests.""" 

2import pytest 

3from gpaw import GPAW 

4 

5 

6def test_li_pdos_pxyz(gpw_files): 

7 """Test pdos method with and without m.""" 

8 dos = GPAW(gpw_files['bcc_li_pw']).dos() 

9 energies = dos.get_energies(npoints=100) 

10 p1 = dos.raw_pdos(energies, a=0, l=1) 

11 p2 = sum(dos.raw_pdos(energies, a=0, l=1, m=m) for m in range(3)) 

12 assert abs(p1 - p2).max() < 1e-7 

13 

14 

15def test_pdos_soc(gpw_files): 

16 """Test pdos with soc.""" 

17 dos = GPAW(gpw_files['c6h12_pw'], txt='-').dos(soc=True) 

18 energies = [-10.0] 

19 p = dos.raw_pdos(energies, a=13, l=0) 

20 assert p[0] == pytest.approx(1.236, abs=0.01)