Coverage for gpaw/test/corehole/test_h2o_recursion.py: 100%

1from math import cos, pi, sin 

2 

3import pytest 

4from ase import Atom, Atoms 

5 

6from gpaw import GPAW, Davidson, Mixer, PoissonSolver 

7from gpaw.test import gen 

8 

9 

10@pytest.mark.old_gpaw_only 

11def test_corehole_h2o_recursion(in_tmp_dir): 

12 # Generate setup for oxygen with half a core-hole: 

13 s = gen('O', name='hch1s', corehole=(1, 0, 0.5)) 

14 

15 a = 5.0 

16 d = 0.9575 

17 t = pi / 180 * 104.51 

18 H2O = Atoms([Atom('O', (0, 0, 0)), 

19 Atom('H', (d, 0, 0)), 

20 Atom('H', (d * cos(t), d * sin(t), 0))], 

21 cell=(a, a, a), pbc=False) 

22 H2O.center() 

23 calc = GPAW(mode='fd', nbands=10, h=0.2, setups={'O': s}, 

24 eigensolver=Davidson(4), 

25 mixer=Mixer(0.5), 

26 xc='oldLDA', 

27 poissonsolver=PoissonSolver(use_charge_center=True)) 

28 H2O.calc = calc 

29 e = H2O.get_potential_energy() 

30 niter = calc.get_number_of_iterations() 

31 

32 from gpaw.xas import RecursionMethod 

33 

34 if 1: 

35 r = RecursionMethod(calc) 

36 r.run(400) 

37 r.write('h2o.pckl') 

38 else: 

39 r = RecursionMethod(filename='h2o.pckl') 

40 

41 print(e, niter) 

42 energy_tolerance = 0.002 

43 assert e == pytest.approx(-17.980, abs=energy_tolerance)