Coverage for gpaw/test/hybridlcao/test_hydrogen.py: 85%

1import pytest 

2from ase import Atoms 

3from ase.units import Ha 

4 

5from gpaw.new.ase_interface import GPAW 

6 

7 

8@pytest.mark.serial 

9@pytest.mark.xfail 

10def test_h_exx_lcao(): 

11 atoms = Atoms('H', magmoms=[1]) 

12 atoms.center(vacuum=2.5) 

13 atoms.calc = GPAW(mode='lcao', xc='EXX') 

14 atoms.get_potential_energy() 

15 eig = atoms.calc.get_eigenvalues(spin=0)[0] 

16 assert eig == pytest.approx(-0.5 * Ha, abs=0.05)