Coverage for gpaw/test/solvation/test_overlap.py: 43%

1import pytest 

2from ase.build import molecule 

3 

4from gpaw import GPAW 

5from gpaw.utilities.adjust_cell import adjust_cell 

6from gpaw.analyse.overlap import Overlap 

7import gpaw.solvation as solv 

8from gpaw.lrtddft import LrTDDFT 

9from gpaw.poisson import PoissonSolver 

10 

11 

12@pytest.mark.skip(reason='TODO') 

13def test_solvation_overlap(): 

14 """Check whether LrTDDFT in solvation works""" 

15 

16 h = 0.4 

17 box = 2 

18 nbands = 2 

19 

20 H2 = molecule('H2') 

21 adjust_cell(H2, box, h) 

22 

23 c1 = GPAW(mode='fd', h=h, txt=None, nbands=nbands) 

24 c1.calculate(H2) 

25 

26 c2 = solv.SolvationGPAW(mode='fd', 

27 h=h, 

28 txt=None, 

29 nbands=nbands + 1, 

30 **solv.get_HW14_water_kwargs()) 

31 c2.calculate(H2) 

32 for poiss in [None, PoissonSolver(nn=c2.hamiltonian.poisson.nn)]: 

33 lr = LrTDDFT(c2, poisson=poiss) 

34 print(lr) 

35 print(Overlap(c1).pseudo(c2))