# -*- coding: utf-8 -*-
###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
"""Tests for the `KpointsData` class."""
from __future__ import division
from __future__ import print_function
from __future__ import absolute_import
import numpy as np
from aiida.backends.testbase import AiidaTestCase
from aiida.orm import KpointsData, load_node, StructureData
[docs]class TestKpoints(AiidaTestCase):
"""Test for the `Kpointsdata` class."""
[docs] @classmethod
def setUpClass(cls, *args, **kwargs):
super(TestKpoints, cls).setUpClass(*args, **kwargs)
alat = 5.430 # angstrom
cell = [[
0.5 * alat,
0.5 * alat,
0.,
], [
0.,
0.5 * alat,
0.5 * alat,
], [0.5 * alat, 0., 0.5 * alat]]
cls.alat = alat
structure = StructureData(cell=cell)
structure.append_atom(position=(0.000 * alat, 0.000 * alat, 0.000 * alat), symbols=['Si'])
structure.append_atom(position=(0.250 * alat, 0.250 * alat, 0.250 * alat), symbols=['Si'])
cls.structure = structure
# Define the expected reciprocal cell
val = 2. * np.pi / alat
cls.expected_reciprocal_cell = np.array([[val, val, -val], [-val, val, val], [val, -val, val]])
[docs] def test_reciprocal_cell(self):
"""
Test the `reciprocal_cell` method.
This is a regression test for #2749.
"""
kpt = KpointsData()
kpt.set_cell_from_structure(self.structure)
self.assertEqual(np.abs(kpt.reciprocal_cell - self.expected_reciprocal_cell).sum(), 0.)
# Check also after storing
kpt.store()
kpt2 = load_node(kpt.pk)
self.assertEqual(np.abs(kpt2.reciprocal_cell - self.expected_reciprocal_cell).sum(), 0.)
[docs] def test_get_kpoints(self):
"""Test the `get_kpoints` method."""
kpt = KpointsData()
kpt.set_cell_from_structure(self.structure)
kpoints = [
[0., 0., 0.],
[0.5, 0.5, 0.5],
]
cartesian_kpoints = [
[0., 0., 0.],
[np.pi / self.alat, np.pi / self.alat, np.pi / self.alat],
]
kpt.set_kpoints(kpoints)
self.assertEqual(np.abs(kpt.get_kpoints() - np.array(kpoints)).sum(), 0.)
self.assertEqual(np.abs(kpt.get_kpoints(cartesian=True) - np.array(cartesian_kpoints)).sum(), 0.)
# Check also after storing
kpt.store()
kpt2 = load_node(kpt.pk)
self.assertEqual(np.abs(kpt2.get_kpoints() - np.array(kpoints)).sum(), 0.)
self.assertEqual(np.abs(kpt2.get_kpoints(cartesian=True) - np.array(cartesian_kpoints)).sum(), 0.)