Coverage for gpaw/new/lcao/hybrids.py: 45%

1from __future__ import annotations 

2from gpaw.new.lcao.eigensolver import LCAOEigensolver 

3 

4 

5class HybridXCFunctional: 

6 setup_name = 'PBE' 

7 

8 def __init__(self, params: dict): 

9 name = params['name'] 

10 print(name) 

11 

12 def calculate(self, nt_sr, vxct_sr): 

13 # semi-local stuff here? 

14 ... 

15 return 42.0 

16 

17 def calculate_paw_correction(self, setup, D_sp, dH_sp): 

18 ... 

19 return 117.0 

20 

21 

22class HybridLCAOEigensolver(LCAOEigensolver): 

23 def __init__(self, basis, relpos_ac, cell_cv): 

24 super().__init__(basis) 

25 print(relpos_ac, cell_cv) 

26 

27 def iterate(self, 

28 ibzwfs, 

29 density, 

30 potential, 

31 hamiltonian, 

32 pot_calc=None, 

33 energies=None): 

34 for wfs in ibzwfs: 

35 rho_MM = wfs.calculate_density_matrix() 

36 print(rho_MM) 

37 return -1.0