def test_velocities(self):
si = 14
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
# Silicon structure for testing.
latt = [[3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00], [0.00, -2.2171384943, 3.1355090603]]
struct = Structure(latt, [si, si], coords)
poscar = Poscar(struct)
poscar.set_temperature(900)
v = np.array(poscar.velocities)
for x in np.sum(v, axis=0):
self.assertAlmostEqual(x, 0, 7, "Velocities initialized with a net momentum")
temperature = struct[0].specie.atomic_mass * AMU_TO_KG * np.sum(v ** 2) / (3 * BOLTZMANN_CONST) * 1e10
self.assertAlmostEqual(temperature, 900, 4, "Temperature instantiated incorrectly")
def test_velocities(self):
si = 14
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
#Silicon structure for testing.
latt = [[3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]]
struct = Structure(latt, [si, si], coords)
poscar = Poscar(struct)
poscar.set_temperature(900)
v = np.array(poscar.velocities)
for x in np.sum(v, axis=0):
self.assertAlmostEqual(
x, 0, 7, 'Velocities initialized with a net momentum')
temperature = struct[0].specie.atomic_mass * AMU_TO_KG * \
np.sum(v ** 2) / (3 * BOLTZMANN_CONST) * 1e10
self.assertAlmostEqual(temperature, 900, 4,
'Temperature instantiated incorrectly')
