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Add test for Modulation

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Atsushi Togo 2021-10-25 10:01:08 +09:00
parent c5b7e3abf8
commit eb344cb67c
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test/phonon/test_modulation.py Normal file
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"""Tests for Modulation."""
from phonopy import Phonopy
from phonopy.structure.atoms import PhonopyAtoms
lattice_NaCl222 = [
[0.000000000000000, 5.690301476175671, 5.690301476175671],
[5.690301476175671, 0.000000000000000, 5.690301476175671],
[5.690301476175671, 5.690301476175671, 0.000000000000000],
]
positions_NaCl222 = [
[0.00608478, 0.99337469, 0.00662531],
[0.50608478, 0.99337469, 0.00662531],
[0.99391522, 0.50662531, 0.99337469],
[0.49391522, 0.50662531, 0.99337469],
[0.99391522, 0.00662531, 0.49337469],
[0.49391522, 0.00662531, 0.49337469],
[0.00608478, 0.49337469, 0.50662531],
[0.50608478, 0.49337469, 0.50662531],
[0.24492438, 0.25552650, 0.24447350],
[0.74492438, 0.25552650, 0.24447350],
[0.25507562, 0.74447350, 0.25552650],
[0.75507562, 0.74447350, 0.25552650],
[0.25507562, 0.24447350, 0.75552650],
[0.75507562, 0.24447350, 0.75552650],
[0.24492438, 0.75552650, 0.74447350],
[0.74492438, 0.75552650, 0.74447350],
]
symbols_NaCl222 = ["Na"] * 8 + ["Cl"] * 8
cell_NaCl222 = PhonopyAtoms(
cell=lattice_NaCl222, scaled_positions=positions_NaCl222, symbols=symbols_NaCl222
)
def test_modulation(ph_nacl: Phonopy, helper_methods):
"""Test to calculate modulation by NaCl."""
ph = ph_nacl
ph.set_modulations([2, 2, 2], [[[0, 0.5, 0.5], 1, 2, 0]])
cells = ph.get_modulated_supercells()
helper_methods.compare_cells_with_order(cells[0], cell_NaCl222)
def _show(cells):
for cell in cells:
for p in cell.scaled_positions:
print("[%.8f, %.8f, %.8f]," % tuple(p))