def setUp(self):
self.cell = Cell(
Basis.triclinic((2.5 * angstrom, 2.5 * angstrom, 10 * angstrom),
(0, 0, .5)),
(
(1. / 3, 1. / 3, .5),
(2. / 3, 2. / 3, .5),
),
['C'] * 2,
).repeated(2, 2, 2)
self.cell2 = Cell(
Basis.triclinic(
(3.9 * angstrom / 2, 3.9 * angstrom / 2, 3.9 * angstrom / 2),
(.5, .5, .5)),
(0, 0, 0),
['Si'],
)
def setUp(self):
self.cell = Cell(
Basis.triclinic((2.5 * angstrom, 2.5 * angstrom, 10 * angstrom), (0, 0, .5)),
(
(1. / 3, 1. / 3, .5),
(2. / 3, 2. / 3, .5),
),
['C'] * 2,
)
coords = (numpy.linspace(0, 1, 11, endpoint=False), numpy.linspace(0, 1, 13, endpoint=False),
numpy.linspace(0, 1, 17, endpoint=False))
self.grid = Grid(
self.cell,
coords,
numpy.zeros((11, 13, 17)),
)
self.grid = self.grid.copy(values=numpy.prod(numpy.sin(self.grid.explicit_coordinates * 2 * numpy.pi), axis=-1))