File: pars_mbeefvdw.py

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# fmt: off

import numpy as np

# flake8: noqa
"""
mBEEF-vdW ensemble matrix
"""
uiOmega = np.array([
    [+9.79238372e-03, +9.50432310e-03, +1.50664280e-03, +6.61931580e-04,
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     +4.83157082e-09, -2.37696438e-03, +6.30187579e-03, +8.45414159e-03],

    [+9.50432310e-03, +1.48454683e-02, +8.19524284e-03, +2.99452202e-03,
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     +7.58498138e-09, -2.53805670e-03, +4.44858633e-03, +1.13607915e-02],

    [+1.50664280e-03, +8.19524284e-03, +9.68246500e-03, +4.60794826e-03,
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     -1.15880046e-08, +4.12406124e-04, -2.34003226e-03, +2.76246807e-03],

    [+6.61931580e-04, +2.99452202e-03, +4.60794826e-03, +3.68858946e-03,
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    [+9.90017737e-04, +8.65266882e-04, +7.91698846e-04, +1.01882200e-03,
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    [+1.23236176e-04, -7.84232852e-04, +3.02182549e-04, +1.84982081e-03,
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    [+2.62528888e-04, -3.02933428e-03, -2.92734046e-03, +2.12057592e-04,
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     -2.60058997e-12, +9.72721650e-08, +1.03866025e-06, +1.76745507e-06],

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