Coverage for gpaw/xc/gllb/contribution.py: 83%

1class Contribution: 

2 def __init__(self, weight): 

3 self.weight = weight 

4 

5 def get_name(self): 

6 raise NotImplementedError 

7 

8 def get_desc(self): 

9 raise NotImplementedError 

10 

11 def initialize(self, density, hamiltonian, wfs): 

12 self.density = density 

13 self.gd = density.gd 

14 self.finegd = density.finegd 

15 self.nspins = wfs.nspins 

16 self.wfs = wfs 

17 

18 def initialize_1d(self, ae): 

19 self.ae = ae 

20 

21 def initialize_from_atomic_orbitals(self, basis_functions): 

22 # Pass if contribution needs only density which is already initialized 

23 pass 

24 

25 def calculate(self, e_g, n_sg, v_sg): 

26 raise NotImplementedError 

27 

28 def calculate_energy_and_derivatives(self, setup, D_sp, H_sp): 

29 raise NotImplementedError 

30 

31 def add_smooth_xc_potential_and_energy_1d(self, vt_g): 

32 raise NotImplementedError 

33 

34 def get_extra_setup_data(self, extra_data): 

35 pass 

36 

37 def write(self, writer): 

38 pass 

39 

40 def read(self, reader): 

41 pass