root / ase / dft / __init__.py @ 1
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| 1 | 1 | tkerber | import numpy as np |
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| 2 | 1 | tkerber | from ase.dft.stm import STM |
| 3 | 1 | tkerber | from ase.dft.dos import DOS |
| 4 | 1 | tkerber | from ase.dft.wannier import Wannier |
| 5 | 1 | tkerber | from ase.dft.kpoints import monkhorst_pack |
| 6 | 1 | tkerber | |
| 7 | 1 | tkerber | def get_distribution_moment(x, y, order=0): |
| 8 | 1 | tkerber | """Return the moment of nth order of distribution.
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| 9 | 1 | tkerber |
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| 10 | 1 | tkerber | 1st and 2nd order moments of a band correspond to the band's
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| 11 | 1 | tkerber | center and width respectively.
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| 12 | 1 | tkerber |
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| 13 | 1 | tkerber | For integration, the trapezoid rule is used.
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| 14 | 1 | tkerber | """
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| 15 | 1 | tkerber | |
| 16 | 1 | tkerber | x = np.asarray(x) |
| 17 | 1 | tkerber | y = np.asarray(y) |
| 18 | 1 | tkerber | |
| 19 | 1 | tkerber | if order==0: |
| 20 | 1 | tkerber | return np.trapz(y, x)
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| 21 | 1 | tkerber | elif isinstance(order, int): |
| 22 | 1 | tkerber | return np.trapz(x**order * y, x) / np.trapz(y, x)
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| 23 | 1 | tkerber | elif hasattr(order, '__iter__'): |
| 24 | 1 | tkerber | return [get_distribution_moment(x, y, n) for n in order] |
| 25 | 1 | tkerber | else:
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| 26 | 1 | tkerber | raise ValueError('Illegal order: %s' % order) |