mirror of https://github.com/phonopy/phono3py.git
21 lines
610 B
Python
21 lines
610 B
Python
"""Tests for fc3."""
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import numpy as np
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from phono3py.phonon3.fc3 import cutoff_fc3_by_zero
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def test_cutoff_fc3(nacl_pbe_cutoff_fc3, nacl_pbe):
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"""Test for cutoff pair option."""
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fc3_cut = nacl_pbe_cutoff_fc3.fc3
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fc3 = nacl_pbe.fc3
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abs_delta = np.abs(fc3_cut - fc3).sum()
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assert np.abs(1894.2058837 - abs_delta) < 1e-3
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def test_cutoff_fc3_zero(nacl_pbe):
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"""Test for abrupt cut of fc3 by distance."""
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ph = nacl_pbe
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fc3 = ph.fc3.copy()
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cutoff_fc3_by_zero(fc3, ph.supercell, 5)
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abs_delta = np.abs(ph.fc3 - fc3).sum()
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assert np.abs(5259.2234163 - abs_delta) < 1e-3
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