Coverage for gpaw/xc/gllb/nonlocalfunctionalfactory.py: 98%

1from gpaw.xc.gllb.nonlocalfunctional import NonLocalFunctional 

2 

3 

4def get_nonlocal_functional(name: str, 

5 stencil: int = 2, 

6 metallic: bool = False, 

7 width: float = None, 

8 eps: float = 0.05) -> NonLocalFunctional: 

9 """Function for building GLLB functionals. 

10 

11 Parameters: 

12 

13 name: 

14 name of the functional 

15 stencil: 

16 parameter passed to :class:`~gpaw.xc.gga.GGA` 

17 metallic: 

18 parameter passed to :class:`~gpaw.xc.gllb.coefficients.Coefficients` 

19 width: 

20 parameter passed to :class:`~gpaw.xc.gllb.coefficients.Coefficients` 

21 eps: 

22 parameter passed to :class:`~gpaw.xc.gllb.coefficients.Coefficients` 

23 

24 Recognized names and implied parameters: 

25 * GLLB (Contains screening part from B88 functional 

26 and response part based on simple square root expression 

27 of orbital energy differences) 

28 * GLLBM (GLLB with `metallic=True`) 

29 * GLLBC (GLLB with screening part from PBE + correlation from PBE) 

30 * GLLBCP86 (GLLB with screening part from B88 + correlation from P86) 

31 * GLLBSC (GLLB with screening part from PBEsol + correlation from PBEsol) 

32 * GLLBSCM (GLLBSC with `metallic=True`) 

33 * GLLBNORESP (Just GLLB screening) 

34 * GLLBLDA (A test functional, which is just LDA but via 

35 NonLocalFunctional framework) 

36 * GLLBPBE (A test functional, which is just PBE but via 

37 NonLocalFunctional framework) 

38 """ 

39 from gpaw.xc.gllb.c_gllbscr import C_GLLBScr 

40 from gpaw.xc.gllb.c_response import C_Response 

41 from gpaw.xc.gllb.c_xc import C_XC 

42 from gpaw.xc.gllb.coefficients import Coefficients 

43 

44 functional = NonLocalFunctional(name) 

45 

46 scr_functional = None 

47 xc_functional = None 

48 response = True 

49 setup_name = None 

50 

51 # Set parameters based on the name 

52 if name == 'GLLB': 

53 scr_functional = 'GGA_X_B88' 

54 elif name == 'GLLBM': 

55 scr_functional = 'GGA_X_B88' 

56 setup_name = 'GLLB' 

57 metallic = True 

58 elif name == 'GLLBSC': 

59 scr_functional = 'GGA_X_PBE_SOL' 

60 xc_functional = 'GGA_C_PBE_SOL' 

61 setup_name = 'GLLBSC' 

62 elif name == 'GLLBSCM': 

63 scr_functional = 'GGA_X_PBE_SOL' 

64 xc_functional = 'GGA_C_PBE_SOL' 

65 setup_name = 'GLLBSC' 

66 metallic = True 

67 elif name == 'GLLBC': 

68 scr_functional = 'GGA_X_PBE' 

69 xc_functional = 'GGA_C_PBE' 

70 elif name == 'GLLBCP86': 

71 scr_functional = 'GGA_X_B88' 

72 xc_functional = 'GGA_C_P86' 

73 elif name == 'GLLBLDA': 

74 xc_functional = 'LDA' 

75 response = False 

76 setup_name = 'LDA' 

77 elif name == 'GLLBPBE': 

78 xc_functional = 'PBE' 

79 response = False 

80 setup_name = 'PBE' 

81 elif name == 'GLLBNORESP': 

82 scr_functional = 'GGA_X_B88' 

83 response = False 

84 else: 

85 raise RuntimeError('Unkown nonlocal density functional: ' + name) 

86 

87 def func_name_to_dict(name): 

88 dct = {'name': name} 

89 if name != 'LDA': 

90 dct['stencil'] = stencil 

91 return dct 

92 

93 # Construct functional 

94 functional = NonLocalFunctional(name, setup_name=setup_name) 

95 if scr_functional is not None: 

96 scr = C_GLLBScr(1.0, functional=func_name_to_dict(scr_functional)) 

97 functional.add_contribution(scr) 

98 if response: 

99 coef = Coefficients(eps=eps, width=width) 

100 resp = C_Response(1.0, coef, metallic=metallic) 

101 functional.add_contribution(resp) 

102 if xc_functional is not None: 

103 xc = C_XC(1.0, functional=func_name_to_dict(xc_functional)) 

104 functional.add_contribution(xc) 

105 return functional