Coverage for eminus/xc/lda_c_pw_mod.py: 100.00%

1# SPDX-FileCopyrightText: 2021 The eminus developers 

2# SPDX-License-Identifier: Apache-2.0 

3"""Modified Perdew-Wang LDA correlation. 

4 

5Reference: Phys. Rev. B 45, 13244. 

6""" 

7 

8from .lda_c_pw import lda_c_pw, lda_c_pw_spin 

9 

10 

11def lda_c_pw_mod(n, **kwargs): 

12 """Modified Perdew-Wang parametrization of the correlation functional (spin-paired). 

13 

14 Corresponds to the functional with the label LDA_C_PW_MOD and ID 13 in Libxc. 

15 

16 Reference: Phys. Rev. B 45, 13244. 

17 

18 Args: 

19 n: Real-space electronic density. 

20 

21 Keyword Args: 

22 **kwargs: Throwaway arguments. 

23 

24 Returns: 

25 Modified PW correlation energy density and potential. 

26 """ 

27 return lda_c_pw(n, A=0.0310907, **kwargs) 

28 

29 

30def lda_c_pw_mod_spin(n, zeta, **kwargs): 

31 """Modified Perdew-Wang parametrization of the correlation functional (spin-polarized). 

32 

33 Corresponds to the functional with the label LDA_C_PW_MOD and ID 13 in Libxc. 

34 

35 Reference: Phys. Rev. B 45, 13244. 

36 

37 Args: 

38 n: Real-space electronic density. 

39 zeta: Relative spin polarization. 

40 

41 Keyword Args: 

42 **kwargs: Throwaway arguments. 

43 

44 Returns: 

45 Modified PW correlation energy density and potential. 

46 """ 

47 # fzeta0 = 4 / (9 * (2**(1 / 3) - 1)) 

48 return lda_c_pw_spin( 

49 n, 

50 zeta, 

51 A=(0.0310907, 0.01554535, 0.0168869), 

52 fzeta0=1.709920934161365617563962776245, 

53 **kwargs, 

54 )