Coverage for gpaw/test/corehole/test_h2o_dks.py: 100%

1import pytest 

2from ase.build import molecule 

3 

4from gpaw import GPAW, FermiDirac, PoissonSolver 

5from gpaw.test import gen 

6 

7 

8@pytest.mark.old_gpaw_only 

9def test_corehole_h2o_dks(): 

10 def xc(name): 

11 return {'name': name, 'stencil': 1} 

12 

13 # Generate setup for oxygen with a core-hole: 

14 s = gen('O', name='fch1s', xcname='PBE', corehole=(1, 0, 1.0)) 

15 

16 atoms = molecule('H2O') 

17 atoms.center(vacuum=2.5) 

18 

19 params = dict(mode='fd', 

20 xc=xc('PBE'), 

21 poissonsolver=PoissonSolver('fd', 

22 use_charge_center=True)) 

23 atoms.calc = GPAW(**params) 

24 e1 = atoms.get_potential_energy() + atoms.calc.get_reference_energy() 

25 

26 atoms[0].magmom = 1 

27 atoms.calc = GPAW(charge=-1, 

28 setups={'O': s}, 

29 occupations=FermiDirac(0.0, fixmagmom=True), 

30 **params) 

31 e2 = atoms.get_potential_energy() + atoms.calc.get_reference_energy() 

32 

33 atoms[0].magmom = 0 

34 atoms.calc = GPAW(charge=0, 

35 setups={'O': s}, 

36 occupations=FermiDirac(0.0, fixmagmom=True), 

37 spinpol=True, 

38 **params) 

39 e3 = atoms.get_potential_energy() + atoms.calc.get_reference_energy() 

40 

41 print('Energy difference %.3f eV' % (e2 - e1)) 

42 print('XPS %.3f eV' % (e3 - e1)) 

43 

44 print(e2 - e1) 

45 print(e3 - e1) 

46 assert abs(e2 - e1 - 533.070) < 0.001 

47 assert abs(e3 - e1 - 538.549) < 0.001 

48 

49 energy_tolerance = 0.02 

50 print(e1) 

51 print(e2) 

52 print(e3) 

53 assert e1 == pytest.approx(-2080.3651, abs=energy_tolerance) 

54 assert e2 == pytest.approx(-1547.2944, abs=energy_tolerance) 

55 assert e3 == pytest.approx(-1541.8152, abs=energy_tolerance)