root / ase / test / distmom.py @ 17
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| 1 | 1 | tkerber | from ase.dft import get_distribution_moment |
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| 2 | 1 | tkerber | import numpy as np |
| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | precision = 1E-8
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| 5 | 1 | tkerber | |
| 6 | 1 | tkerber | x = np.linspace(-50., 50., 1000) |
| 7 | 1 | tkerber | y = np.exp(-x**2 / 2.) |
| 8 | 1 | tkerber | area, center, mom2 = get_distribution_moment(x, y, (0, 1, 2)) |
| 9 | 1 | tkerber | assert sum((abs(area - np.sqrt(2. * np.pi)), abs(center), abs(mom2 - 1.))) < precision |
| 10 | 1 | tkerber | |
| 11 | 1 | tkerber | x = np.linspace(-1., 1., 100000) |
| 12 | 1 | tkerber | for order in range(0, 9): |
| 13 | 1 | tkerber | y = x**order |
| 14 | 1 | tkerber | area = get_distribution_moment(x, y) |
| 15 | 1 | tkerber | assert abs(area - (1. - (-1.)**(order + 1)) / (order + 1.)) < precision |
| 16 | 1 | tkerber | |
| 17 | 1 | tkerber | x = np.linspace(-50., 50., 100) |
| 18 | 1 | tkerber | y = np.exp(-2. * (x - 7.)**2 / 10.) + np.exp(-2. * (x + 5.)**2 / 10.) |
| 19 | 1 | tkerber | center=get_distribution_moment(x, y, 1)
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| 20 | 1 | tkerber | assert abs(center - 1.) < precision |