Coverage for gpaw/directmin/functional/lcao/__init__.py: 87%

1""" 

2files in functional should describe the derivatives of the KS functional 

3""" 

4 

5from gpaw.xc import xc_string_to_dict 

6from ase.utils import basestring 

7from gpaw.directmin.functional.lcao.ks import KSLCAO 

8from gpaw.directmin.functional.lcao.pz import PZSICLCAO 

9 

10 

11def get_functional(func, *args): 

12 

13 if isinstance(func, KSLCAO) or isinstance(func, PZSICLCAO): 

14 return func 

15 elif isinstance(func, basestring): 

16 func = xc_string_to_dict(func) 

17 

18 if isinstance(func, dict): 

19 kwargs = func.copy() 

20 name = kwargs.pop('name').replace('-', '').lower() 

21 functional = {'ks': KSLCAO, 

22 'pzsic': PZSICLCAO}[name](*args, **kwargs) 

23 return functional 

24 else: 

25 raise TypeError('Check functional parameter.')