Source code for ase.dft

import numpy as np

from ase.dft.dos import DOS
from ase.dft.kpoints import monkhorst_pack

__all__ = ['DOS', 'monkhorst_pack']

[docs]def get_distribution_moment(x, y, order=0): """Return the moment of nth order of distribution. 1st and 2nd order moments of a band correspond to the band's center and width respectively. For integration, the trapezoid rule is used. """ x = np.asarray(x) y = np.asarray(y) if order == 0: return np.trapz(y, x) elif isinstance(order, int): return np.trapz(x**order * y, x) / np.trapz(y, x) elif hasattr(order, '__iter__'): return [get_distribution_moment(x, y, n) for n in order] else: raise ValueError('Illegal order: %s' % order)