root / ase / dft / __init__.py @ 3
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import numpy as np |
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from ase.dft.stm import STM |
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from ase.dft.dos import DOS |
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from ase.dft.wannier import Wannier |
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from ase.dft.kpoints import monkhorst_pack |
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def get_distribution_moment(x, y, order=0): |
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"""Return the moment of nth order of distribution.
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1st and 2nd order moments of a band correspond to the band's
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center and width respectively.
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For integration, the trapezoid rule is used.
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"""
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x = np.asarray(x) |
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y = np.asarray(y) |
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if order==0: |
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return np.trapz(y, x)
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elif isinstance(order, int): |
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return np.trapz(x**order * y, x) / np.trapz(y, x)
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elif hasattr(order, '__iter__'): |
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return [get_distribution_moment(x, y, n) for n in order] |
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else:
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raise ValueError('Illegal order: %s' % order) |
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