Coverage for gpaw/test/sjm/base_calc.py: 88%

1from gpaw.solvation.sjm import SJM, SJMPower12Potential 

2from gpaw import FermiDirac 

3from gpaw.solvation import ( 

4 EffectivePotentialCavity, 

5 LinearDielectric, 

6 GradientSurface, 

7 SurfaceInteraction 

8) 

9 

10 

11# Solvent parameters 

12epsinf = 78.36 

13gamma = 0.00114843767916 

14T = 298.15 

15 

16 

17def calculator(): 

18 return SJM( 

19 sj={'target_potential': 4.5, 

20 'jelliumregion': {'top': 10.}, 

21 'tol': 0.5}, 

22 gpts=(8, 8, 32), 

23 poissonsolver={'dipolelayer': 'xy'}, 

24 kpts=(4, 4, 1), 

25 xc='PBE', 

26 spinpol=False, 

27 occupations=FermiDirac(0.1), 

28 convergence={'energy': 1, 

29 'density': 1.0, 

30 'eigenstates': 4.0, 

31 'bands': 'occupied', 

32 'forces': float('inf'), 

33 'work function': 1}, 

34 mode='lcao', 

35 basis='dzp', 

36 cavity=EffectivePotentialCavity( 

37 effective_potential=SJMPower12Potential(), 

38 temperature=T, 

39 surface_calculator=GradientSurface()), 

40 dielectric=LinearDielectric(epsinf=epsinf), 

41 interactions=[SurfaceInteraction(surface_tension=gamma)])