def testAllElstParams(self):
params = r_ij, q_i, q_j, epsilon = 1.5, 0.2, -0.4, 2.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), -8.8550333)
def testNoCharge2(self):
params = r_ij, q_i, q_j, epsilon = 1.0, 1.0, 0.0, 1.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), 0.0)
def testUnitValues(self):
params = r_ij, q_i, q_j, epsilon = 1.0, 1.0, 1.0, 1.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), 332.0637500)
def testAllElstParams(self):
"""Asserts correct value for arbitrary combination of parameters."""
params = r_ij, q_i, q_j, epsilon = 1.5, 0.2, -0.4, 2.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), -8.8550333)
def testInfiniteDistance(self):
"""Asserts zero elst energy when separation is infinite."""
params = r_ij, q_i, q_j, epsilon = float('inf'), 1.0, 1.0, 1.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), 0.0)
def testLargeDielectric(self):
"""Asserts correct value for non-unit dielectric constant."""
params = r_ij, q_i, q_j, epsilon = 1.0, 1.0, 1.0, 10.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), 33.2063750)
def testUnitValues(self):
"""Asserts correct value for unit charges and separation."""
params = r_ij, q_i, q_j, epsilon = 1.0, 1.0, 1.0, 1.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), 332.0637500)
def testNoCharge2(self):
"""Asserts no elst energy when second charge is zero."""
params = r_ij, q_i, q_j, epsilon = 1.0, 1.0, 0.0, 1.0
self.assertAlmostEqual(energy.GetEElstIJ(*params), 0.0)