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

1# SPDX-FileCopyrightText: 2021 The eminus developers 

2# SPDX-License-Identifier: Apache-2.0 

3"""Perdew-Burke-Ernzerhof GGA exchange for solids and surfaces. 

4 

5Reference: Phys. Rev. Lett. 100, 136406. 

6""" 

7 

8from .gga_x_pbe import gga_x_pbe, gga_x_pbe_spin 

9 

10 

11def gga_x_pbe_sol(n, **kwargs): 

12 """Perdew-Burke-Ernzerhof solid parametrization of the exchange functional (spin-paired). 

13 

14 Corresponds to the functional with the label GGA_X_PBE_SOL and ID 116 in Libxc. 

15 

16 Reference: Phys. Rev. Lett. 100, 136406. 

17 

18 Args: 

19 n: Real-space electronic density. 

20 

21 Keyword Args: 

22 **kwargs: Throwaway arguments. 

23 

24 Returns: 

25 PBEsol exchange energy density, potential, and vsigma. 

26 """ 

27 return gga_x_pbe(n, mu=10 / 81, **kwargs) 

28 

29 

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

31 """Perdew-Burke-Ernzerhof solid parametrization of the exchange functional (spin-polarized). 

32 

33 Corresponds to the functional with the label GGA_X_PBE_SOL and ID 116 in Libxc. 

34 

35 Reference: Phys. Rev. Lett. 100, 136406. 

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 PBEsol exchange energy density, potential, and vsigma. 

46 """ 

47 return gga_x_pbe_spin(n, zeta, mu=10 / 81, **kwargs)