Coverage for gpaw/test/spinspiral/test_h_chain.py: 100%

1import pytest 

2from gpaw.new.ase_interface import GPAW 

3 

4 

5def test_afm_h_chain(in_tmp_dir, gpw_files): 

6 """Compare 2*H AFM cell with 1*H q=1/2 spin-spiral cell.""" 

7 h_calc = GPAW(gpw_files['h_chain']) 

8 h = h_calc.atoms 

9 h.calc = h_calc 

10 e1 = h.get_potential_energy() 

11 h1, l1 = h.calc.get_homo_lumo() 

12 # print(e1, h.get_magnetic_moment()) 

13 # print(a1.get_potential_energy(), a1.calc.dft.magmoms()) 

14 

15 h2_calc = GPAW(gpw_files['h2_chain']) 

16 h2 = h2_calc.atoms 

17 h2.calc = h2_calc 

18 e2 = h2.get_potential_energy() 

19 h2, l2 = h2.calc.get_homo_lumo() 

20 

21 assert 2 * e1 == pytest.approx(e2, abs=0.002) 

22 assert h1 == pytest.approx(h2, abs=0.001) 

23 assert l1 == pytest.approx(l2, abs=0.001)