Coverage for gpaw/test/lcao/test_h2o.py: 100%

1import pytest 

2from ase import Atoms 

3 

4from gpaw import GPAW, LCAO 

5from gpaw.poisson import FDPoissonSolver 

6 

7 

8def test_lcao_h2o(): 

9 a = 6.0 

10 b = a / 2 

11 mol = Atoms('OHH', 

12 [(b, b, 0.1219 + b), 

13 (b, 0.7633 + b, -0.4876 + b), 

14 (b, -0.7633 + b, -0.4876 + b)], 

15 pbc=False, cell=[a, a, a]) 

16 calc = GPAW(gpts=(32, 32, 32), 

17 nbands=4, 

18 mode='lcao', 

19 poissonsolver=FDPoissonSolver()) 

20 mol.calc = calc 

21 e = mol.get_potential_energy() 

22 niter = calc.get_number_of_iterations() 

23 

24 assert e == pytest.approx(-10.271, abs=2e-3) 

25 assert niter == pytest.approx(8, abs=1) 

26 

27 # Check that complex wave functions are allowed with 

28 # gamma point calculations 

29 calc = GPAW(gpts=(32, 32, 32), 

30 nbands=4, 

31 mode=LCAO(force_complex_dtype=True), 

32 poissonsolver=FDPoissonSolver()) 

33 mol.calc = calc 

34 ec = mol.get_potential_energy() 

35 assert e == pytest.approx(ec, abs=1e-5)