Coverage for gpaw/solvation/__init__.py: 100%

1"""The gpaw.solvation package. 

2 

3This packages extends GPAW to be used with different 

4continuum solvent models. 

5""" 

6 

7from gpaw.solvation.calculator import SolvationGPAW 

8from gpaw.solvation.cavity import (EffectivePotentialCavity, 

9 Power12Potential, 

10 ElDensity, 

11 SSS09Density, 

12 ADM12SmoothStepCavity, 

13 FG02SmoothStepCavity, 

14 GradientSurface, 

15 KB51Volume) 

16from gpaw.solvation.dielectric import (LinearDielectric, 

17 CMDielectric) 

18from gpaw.solvation.interactions import (SurfaceInteraction, 

19 VolumeInteraction, 

20 LeakedDensityInteraction) 

21 

22 

23def get_HW14_water_kwargs(): 

24 """Return kwargs for initializing a SolvationGPAW instance. 

25 

26 Parameters for water as a solvent as in 

27 A. Held and M. Walter, J. Chem. Phys. 141, 174108 (2014). 

28 """ 

29 from ase.units import Pascal, m 

30 u0 = 0.180 

31 epsinf = 78.36 

32 st = 18.4 * 1e-3 * Pascal * m 

33 T = 298.15 

34 

35 kwargs = { 

36 'cavity': EffectivePotentialCavity( 

37 effective_potential=Power12Potential({'H': 1.09}, u0), 

38 temperature=T, 

39 surface_calculator=GradientSurface()), 

40 'dielectric': LinearDielectric(epsinf=epsinf), 

41 'interactions': [SurfaceInteraction(surface_tension=st)]} 

42 return kwargs 

43 

44 

45__all__ = ['SolvationGPAW', 

46 'EffectivePotentialCavity', 

47 'Power12Potential', 

48 'ElDensity', 

49 'SSS09Density', 

50 'ADM12SmoothStepCavity', 

51 'FG02SmoothStepCavity', 

52 'GradientSurface', 

53 'KB51Volume', 

54 'LinearDielectric', 

55 'CMDielectric', 

56 'SurfaceInteraction', 

57 'VolumeInteraction', 

58 'LeakedDensityInteraction', 

59 'get_HW14_water_kwargs']