Coverage for /builds/kinetik161/ase/ase/dft/pars_mbeefvdw.py: 100.00%

1import numpy as np 

2 

3# flake8: noqa 

4""" 

5mBEEF-vdW ensemble matrix 

6""" 

7uiOmega = np.array([ 

8 [+9.79238372e-03, +9.50432310e-03, +1.50664280e-03, +6.61931580e-04, 

9 +2.72510261e-05, +9.90017737e-04, +1.23236176e-04, +2.62528888e-04, 

10 +2.34614133e-04, +6.84454480e-07, -5.14228020e-04, -1.04662360e-03, 

11 -1.00585951e-04, +3.57949943e-08, -2.56240699e-08, -1.67475516e-05, 

12 -7.41926572e-05, -5.02094424e-07, +1.19039715e-08, -1.29725342e-09, 

13 +2.72539382e-06, -1.23014194e-09, +9.61006747e-09, -4.23645875e-09, 

14 +4.83157082e-09, -2.37696438e-03, +6.30187579e-03, +8.45414159e-03], 

15 

16 [+9.50432310e-03, +1.48454683e-02, +8.19524284e-03, +2.99452202e-03, 

17 +4.19982301e-04, +8.65266882e-04, -7.84232852e-04, -3.02933428e-03, 

18 -1.09999053e-03, +5.04829749e-07, -3.17422914e-03, -4.73475658e-03, 

19 -1.54957880e-03, +6.94163523e-08, -5.87481438e-08, +1.91484554e-04, 

20 +3.47848793e-04, -3.69344627e-07, +4.00562770e-09, +2.38952342e-09, 

21 +4.20025223e-05, -7.41374790e-09, +2.51886090e-08, -8.06116478e-09, 

22 +7.58498138e-09, -2.53805670e-03, +4.44858633e-03, +1.13607915e-02], 

23 

24 [+1.50664280e-03, +8.19524284e-03, +9.68246500e-03, +4.60794826e-03, 

25 +9.57794927e-04, +7.91698846e-04, +3.02182549e-04, -2.92734046e-03, 

26 -1.14832064e-03, -1.19250814e-06, -4.39066124e-03, -7.28579873e-03, 

27 -3.53350385e-03, -4.63971114e-08, +1.48775235e-07, +1.85392800e-04, 

28 +3.63129723e-04, +8.78208888e-07, -9.00768180e-09, -2.32642126e-08, 

29 +9.57618157e-05, +3.79151614e-09, -4.37832686e-08, +4.39367089e-09, 

30 -1.15880046e-08, +4.12406124e-04, -2.34003226e-03, +2.76246807e-03], 

31 

32 [+6.61931580e-04, +2.99452202e-03, +4.60794826e-03, +3.68858946e-03, 

33 +1.03215651e-03, +1.01882200e-03, +1.84982081e-03, +2.12057592e-04, 

34 +1.71824389e-04, -1.16829718e-06, -2.88910105e-03, -5.83219403e-03, 

35 -3.80766808e-03, -1.14588088e-07, +2.61037141e-07, -1.31651700e-05, 

36 -5.43361509e-05, +8.57297369e-07, -2.75193317e-09, -2.69213762e-08, 

37 +1.03184182e-04, +1.42047337e-08, -8.57390506e-08, +1.16543616e-08, 

38 -2.13553999e-08, +1.31242915e-03, +4.12599185e-04, -4.03633739e-04], 

39 

40 [+2.72510261e-05, +4.19982301e-04, +9.57794927e-04, +1.03215651e-03, 

41 +3.30125740e-04, +2.74639742e-04, +6.70624314e-04, +3.04292673e-04, 

42 +1.69223504e-04, -2.88551411e-07, -7.60839808e-04, -1.63202154e-03, 

43 -1.21774465e-03, -7.40128104e-08, +1.55291965e-07, -1.91844916e-05, 

44 -5.35127143e-05, +2.11089750e-07, -3.60080833e-10, -6.36045136e-09, 

45 +3.29928974e-05, +1.09646220e-08, -5.24829640e-08, +7.09061625e-09, 

46 -1.25751693e-08, +2.66170220e-04, +4.19886833e-04, -1.53276698e-04], 

47 

48 [+9.90017737e-04, +8.65266882e-04, +7.91698846e-04, +1.01882200e-03, 

49 +2.74639742e-04, +5.71805336e-03, +1.07594484e-02, +7.30821331e-03, 

50 +1.86467250e-03, +6.04989862e-07, -6.31345738e-04, -1.61093490e-03, 

51 -1.01312558e-03, -2.01746526e-08, +9.74609274e-08, -4.62340444e-04, 

52 -5.89660173e-04, -4.45396553e-07, +4.53087729e-09, +1.03506087e-08, 

53 +2.74507815e-05, +5.67601230e-09, -3.22487615e-08, +1.96941674e-09, 

54 -7.16476249e-09, -4.64673810e-04, -5.85522233e-04, +1.86494917e-03], 

55 

56 [+1.23236176e-04, -7.84232852e-04, +3.02182549e-04, +1.84982081e-03, 

57 +6.70624314e-04, +1.07594484e-02, +2.17490074e-02, +1.56346470e-02, 

58 +4.38169379e-03, +2.02053669e-06, -1.02592042e-03, -2.92485426e-03, 

59 -2.47391959e-03, -7.22382735e-08, +2.10729273e-07, -9.89249619e-04, 

60 -1.38560910e-03, -1.48793375e-06, +7.37606189e-09, +4.44431993e-08, 

61 +6.70374964e-05, +1.00626123e-08, -6.84118030e-08, +7.78331509e-09, 

62 -1.85012551e-08, -8.42061784e-04, -8.45327436e-04, +4.29840991e-03], 

63 

64 [+2.62528888e-04, -3.02933428e-03, -2.92734046e-03, +2.12057592e-04, 

65 +3.04292673e-04, +7.30821331e-03, +1.56346470e-02, +1.37522091e-02, 

66 +4.54545202e-03, +4.46846524e-06, +5.03562911e-04, -3.35334388e-04, 

67 -1.12247640e-03, -7.97967222e-08, +1.11924011e-07, -8.70709322e-04, 

68 -1.43739110e-03, -3.28832967e-06, +1.68045306e-08, +9.49033008e-08, 

69 +3.04155636e-05, +1.12942113e-08, -3.89523797e-08, +7.72331538e-09, 

70 -1.03944401e-08, +3.34852709e-04, -2.98782797e-03, +3.13475363e-03], 

71 

72 [+2.34614133e-04, -1.09999053e-03, -1.14832064e-03, +1.71824389e-04, 

73 +1.69223504e-04, +1.86467250e-03, +4.38169379e-03, +4.54545202e-03, 

74 +1.90035377e-03, +5.90455164e-06, +1.28295178e-04, -2.71674080e-04, 

75 -6.24452180e-04, +3.86856722e-08, -1.38167749e-07, -2.88727565e-04, 

76 -6.00934035e-04, -4.34005248e-06, +1.36416517e-08, +1.33945566e-07, 

77 +1.69386526e-05, -5.43803093e-09, +4.40875972e-08, -4.44117566e-09, 

78 +1.06101747e-08, +5.60504546e-04, -1.66863173e-03, +1.34126356e-03], 

79 

80 [+6.84454480e-07, +5.04829749e-07, -1.19250814e-06, -1.16829718e-06, 

81 -2.88551411e-07, +6.04989862e-07, +2.02053669e-06, +4.46846524e-06, 

82 +5.90455164e-06, +2.72320605e-06, +7.77447682e-07, +1.84724608e-06, 

83 +1.06456034e-06, +6.69493478e-12, +6.30646706e-12, -8.56710027e-07, 

84 -1.86719086e-06, -1.99409195e-06, -2.07679229e-11, +6.44562331e-08, 

85 -2.88558852e-08, -1.11030343e-13, -3.28984512e-12, +1.93883885e-12, 

86 -2.60058997e-12, +9.72721650e-08, +1.03866025e-06, +1.76745507e-06], 

87 

88 [-5.14228020e-04, -3.17422914e-03, -4.39066124e-03, -2.88910105e-03, 

89 -7.60839808e-04, -6.31345738e-04, -1.02592042e-03, +5.03562911e-04, 

90 +1.28295178e-04, +7.77447682e-07, +2.44400487e-03, +4.56812141e-03, 

91 +2.80678109e-03, +1.17366862e-07, -1.74755350e-07, -3.20118275e-05, 

92 -4.05707677e-05, -5.70585303e-07, +3.34803030e-09, +1.61815389e-08, 

93 -7.60641405e-05, -1.64128287e-08, +5.79789803e-08, -1.12279343e-08, 

94 +1.44018734e-08, -4.99745472e-04, +1.57431803e-04, -6.60989591e-04], 

95 

96 [-1.04662360e-03, -4.73475658e-03, -7.28579873e-03, -5.83219403e-03, 

97 -1.63202154e-03, -1.61093490e-03, -2.92485426e-03, -3.35334388e-04, 

98 -2.71674080e-04, +1.84724608e-06, +4.56812141e-03, +9.22166011e-03, 

99 +6.02059499e-03, +2.64249604e-07, -4.12725590e-07, +2.08186100e-05, 

100 +8.59116912e-05, -1.35551058e-06, +4.35129473e-09, +4.25664567e-08, 

101 -1.63152398e-04, -4.06173537e-08, +1.35561846e-07, -2.55304553e-08, 

102 +3.37650355e-08, -2.07507947e-03, -6.52350596e-04, +6.38273811e-04], 

103 

104 [-1.00585951e-04, -1.54957880e-03, -3.53350385e-03, -3.80766808e-03, 

105 -1.21774465e-03, -1.01312558e-03, -2.47391959e-03, -1.12247640e-03, 

106 -6.24452180e-04, +1.06456034e-06, +2.80678109e-03, +6.02059499e-03, 

107 +4.49230737e-03, +2.73078483e-07, -3.40246051e-07, +7.07678211e-05, 

108 +1.97467435e-04, -7.78779091e-07, +1.32834740e-09, +2.34660148e-08, 

109 -1.21733100e-04, -4.04555296e-08, +1.08842940e-07, -2.61619244e-08, 

110 +2.86711066e-08, -9.82131412e-04, -1.54903596e-03, +5.65290647e-04], 

111 

112 [+3.57949943e-08, +6.94163523e-08, -4.63971114e-08, -1.14588088e-07, 

113 -7.40128104e-08, -2.01746526e-08, -7.22382735e-08, -7.97967222e-08, 

114 +3.86856722e-08, +6.69493478e-12, +1.17366862e-07, +2.64249604e-07, 

115 +2.73078483e-07, +1.83885237e-07, +1.84772071e-11, +5.04542783e-09, 

116 -1.22335796e-08, -4.90688923e-12, +1.72899348e-13, -5.42214908e-14, 

117 -7.40357839e-09, -2.49210461e-08, -6.16160227e-12, -1.57240072e-08, 

118 -1.49312340e-12, +7.83338129e-08, -7.54039419e-09, +6.99371400e-08], 

119 

120 [-2.56240699e-08, -5.87481438e-08, +1.48775235e-07, +2.61037141e-07, 

121 +1.55291965e-07, +9.74609274e-08, +2.10729273e-07, +1.11924011e-07, 

122 -1.38167749e-07, +6.30646706e-12, -1.74755350e-07, -4.12725590e-07, 

123 -3.40246051e-07, +1.84772071e-11, +2.21554697e-07, -7.08008517e-09, 

124 +4.36926162e-08, -4.69670738e-12, -4.13877958e-14, +3.31303941e-13, 

125 -1.07950559e-08, -2.98766537e-12, -6.98031417e-08, -2.05269794e-12, 

126 -1.69620289e-08, -9.58766371e-08, +6.91609109e-08, -1.64810443e-07], 

127 

128 [-1.67475516e-05, +1.91484554e-04, +1.85392800e-04, -1.31651700e-05, 

129 -1.91844916e-05, -4.62340444e-04, -9.89249619e-04, -8.70709322e-04, 

130 -2.88727565e-04, -8.56710027e-07, -3.20118275e-05, +2.08186100e-05, 

131 +7.07678211e-05, +5.04542783e-09, -7.08008517e-09, +5.52514333e-05, 

132 +9.13032298e-05, +6.28361676e-07, -1.05842476e-09, -1.95907146e-08, 

133 -1.91758229e-06, -7.14298923e-10, +2.46428666e-09, -4.88879860e-10, 

134 +6.57952661e-10, -2.12013649e-05, +1.88744789e-04, -1.98634974e-04], 

135 

136 [-7.41926572e-05, +3.47848793e-04, +3.63129723e-04, -5.43361509e-05, 

137 -5.35127143e-05, -5.89660173e-04, -1.38560910e-03, -1.43739110e-03, 

138 -6.00934035e-04, -1.86719086e-06, -4.05707677e-05, +8.59116912e-05, 

139 +1.97467435e-04, -1.22335796e-08, +4.36926162e-08, +9.13032298e-05, 

140 +1.90035439e-04, +1.37245078e-06, -4.31390391e-09, -4.23574780e-08, 

141 -5.35642668e-06, +1.71968282e-09, -1.39417854e-08, +1.40443715e-09, 

142 -3.35524075e-09, -1.77241856e-04, +5.27672890e-04, -4.24140805e-04], 

143 

144 [-5.02094424e-07, -3.69344627e-07, +8.78208888e-07, +8.57297369e-07, 

145 +2.11089750e-07, -4.45396553e-07, -1.48793375e-06, -3.28832967e-06, 

146 -4.34005248e-06, -1.99409195e-06, -5.70585303e-07, -1.35551058e-06, 

147 -7.78779091e-07, -4.90688923e-12, -4.69670738e-12, +6.28361676e-07, 

148 +1.37245078e-06, +1.47137559e-06, +1.53009722e-11, -4.75601282e-08, 

149 +2.11095324e-08, +7.37036156e-14, +2.44763282e-12, -1.43430074e-12, 

150 +1.92137501e-12, -7.28460072e-08, -7.62645903e-07, -1.29440956e-06], 

151 

152 [+1.19039715e-08, +4.00562770e-09, -9.00768180e-09, -2.75193317e-09, 

153 -3.60080833e-10, +4.53087729e-09, +7.37606189e-09, +1.68045306e-08, 

154 +1.36416517e-08, -2.07679229e-11, +3.34803030e-09, +4.35129473e-09, 

155 +1.32834740e-09, +1.72899348e-13, -4.13877958e-14, -1.05842476e-09, 

156 -4.31390391e-09, +1.53009722e-11, +1.43429102e-08, -3.54619237e-13, 

157 -3.60003242e-11, -2.31122149e-14, +6.21751119e-15, +1.31255209e-14, 

158 -3.05018991e-14, -2.71858486e-09, -3.16500839e-09, +8.01110140e-09], 

159 

160 [-1.29725342e-09, +2.38952342e-09, -2.32642126e-08, -2.69213762e-08, 

161 -6.36045136e-09, +1.03506087e-08, +4.44431993e-08, +9.49033008e-08, 

162 +1.33945566e-07, +6.44562331e-08, +1.61815389e-08, +4.25664567e-08, 

163 +2.34660148e-08, -5.42214908e-14, +3.31303941e-13, -1.95907146e-08, 

164 -4.23574780e-08, -4.75601282e-08, -3.54619237e-13, +1.42837187e-08, 

165 -6.36088407e-10, +2.84240518e-14, -1.31773354e-13, +4.28363928e-14, 

166 -4.56626091e-14, +3.56938041e-09, +2.85769294e-08, +2.98911743e-08], 

167 

168 [+2.72539382e-06, +4.20025223e-05, +9.57618157e-05, +1.03184182e-04, 

169 +3.29928974e-05, +2.74507815e-05, +6.70374964e-05, +3.04155636e-05, 

170 +1.69386526e-05, -2.88558852e-08, -7.60641405e-05, -1.63152398e-04, 

171 -1.21733100e-04, -7.40357839e-09, -1.07950559e-08, -1.91758229e-06, 

172 -5.35642668e-06, +2.11095324e-08, -3.60003242e-11, -6.36088407e-10, 

173 +3.30123691e-06, +1.09683945e-09, +3.35650816e-09, +7.09315875e-10, 

174 +7.55386204e-10, +2.66304703e-05, +4.19829380e-05, -1.53056583e-05], 

175 

176 [-1.23014194e-09, -7.41374790e-09, +3.79151614e-09, +1.42047337e-08, 

177 +1.09646220e-08, +5.67601230e-09, +1.00626123e-08, +1.12942113e-08, 

178 -5.43803093e-09, -1.11030343e-13, -1.64128287e-08, -4.06173537e-08, 

179 -4.04555296e-08, -2.49210461e-08, -2.98766537e-12, -7.14298923e-10, 

180 +1.71968282e-09, +7.37036156e-14, -2.31122149e-14, +2.84240518e-14, 

181 +1.09683945e-09, +5.44732885e-09, +1.00514455e-12, +2.13099114e-09, 

182 +2.39387495e-13, -1.43942267e-08, -2.98613193e-09, -1.47071201e-08], 

183 

184 [+9.61006747e-09, +2.51886090e-08, -4.37832686e-08, -8.57390506e-08, 

185 -5.24829640e-08, -3.22487615e-08, -6.84118030e-08, -3.89523797e-08, 

186 +4.40875972e-08, -3.28984512e-12, +5.79789803e-08, +1.35561846e-07, 

187 +1.08842940e-07, -6.16160227e-12, -6.98031417e-08, +2.46428666e-09, 

188 -1.39417854e-08, +2.44763282e-12, +6.21751119e-15, -1.31773354e-13, 

189 +3.35650816e-09, +1.00514455e-12, +2.54352135e-08, +6.87052397e-13, 

190 +5.31684220e-09, +3.53044149e-08, -2.12170404e-08, +5.60695185e-08], 

191 

192 [-4.23645875e-09, -8.06116478e-09, +4.39367089e-09, +1.16543616e-08, 

193 +7.09061625e-09, +1.96941674e-09, +7.78331509e-09, +7.72331538e-09, 

194 -4.44117566e-09, +1.93883885e-12, -1.12279343e-08, -2.55304553e-08, 

195 -2.61619244e-08, -1.57240072e-08, -2.05269794e-12, -4.88879860e-10, 

196 +1.40443715e-09, -1.43430074e-12, +1.31255209e-14, +4.28363928e-14, 

197 +7.09315875e-10, +2.13099114e-09, +6.87052397e-13, +4.71738370e-09, 

198 +1.78694840e-13, -5.77469515e-09, +4.75788636e-09, -6.92043746e-09], 

199 

200 [+4.83157082e-09, +7.58498138e-09, -1.15880046e-08, -2.13553999e-08, 

201 -1.25751693e-08, -7.16476249e-09, -1.85012551e-08, -1.03944401e-08, 

202 +1.06101747e-08, -2.60058997e-12, +1.44018734e-08, +3.37650355e-08, 

203 +2.86711066e-08, -1.49312340e-12, -1.69620289e-08, +6.57952661e-10, 

204 -3.35524075e-09, +1.92137501e-12, -3.05018991e-14, -4.56626091e-14, 

205 +7.55386204e-10, +2.39387495e-13, +5.31684220e-09, +1.78694840e-13, 

206 +5.30772991e-09, +4.72338916e-09, -1.17284428e-08, +1.33104649e-08], 

207 

208 [-2.37696438e-03, -2.53805670e-03, +4.12406124e-04, +1.31242915e-03, 

209 +2.66170220e-04, -4.64673810e-04, -8.42061784e-04, +3.34852709e-04, 

210 +5.60504546e-04, +9.72721650e-08, -4.99745472e-04, -2.07507947e-03, 

211 -9.82131412e-04, +7.83338129e-08, -9.58766371e-08, -2.12013649e-05, 

212 -1.77241856e-04, -7.28460072e-08, -2.71858486e-09, +3.56938041e-09, 

213 +2.66304703e-05, -1.43942267e-08, +3.53044149e-08, -5.77469515e-09, 

214 +4.72338916e-09, +3.92773651e-02, -1.98144281e-02, -2.86271098e-03], 

215 

216 [+6.30187579e-03, +4.44858633e-03, -2.34003226e-03, +4.12599185e-04, 

217 +4.19886833e-04, -5.85522233e-04, -8.45327436e-04, -2.98782797e-03, 

218 -1.66863173e-03, +1.03866025e-06, +1.57431803e-04, -6.52350596e-04, 

219 -1.54903596e-03, -7.54039419e-09, +6.91609109e-08, +1.88744789e-04, 

220 +5.27672890e-04, -7.62645903e-07, -3.16500839e-09, +2.85769294e-08, 

221 +4.19829380e-05, -2.98613193e-09, -2.12170404e-08, +4.75788636e-09, 

222 -1.17284428e-08, -1.98144281e-02, +4.31445418e-02, -2.27839928e-03], 

223 

224 [+8.45414159e-03, +1.13607915e-02, +2.76246807e-03, -4.03633739e-04, 

225 -1.53276698e-04, +1.86494917e-03, +4.29840991e-03, +3.13475363e-03, 

226 +1.34126356e-03, +1.76745507e-06, -6.60989591e-04, +6.38273811e-04, 

227 +5.65290647e-04, +6.99371400e-08, -1.64810443e-07, -1.98634974e-04, 

228 -4.24140805e-04, -1.29440956e-06, +8.01110140e-09, +2.98911743e-08, 

229 -1.53056583e-05, -1.47071201e-08, +5.60695185e-08, -6.92043746e-09, 

230 +1.33104649e-08, -2.86271098e-03, -2.27839928e-03, +2.82051899e-02]])