def test_getPartitionFunction(self):
"""
Test the getPartitionFunction() method.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
Qexplist = numpy.array([208.8907, 347.9285, 695.5234, 1043.118, 1390.713])
for T, Qexp in zip(Tlist, Qexplist):
Qact = getPartitionFunction(T, self.energy, self.degeneracy, self.n0)
self.assertAlmostEqual(Qexp / Qact, 1.0, 4, '{0} != {1} within 4 figures'.format(Qexp, Qact))
def test_getPartitionFunction(self):
"""
Test the getPartitionFunction() method.
"""
Tlist = numpy.array([300,500,1000,1500,2000])
Qexplist = numpy.array([208.8907, 347.9285, 695.5234, 1043.118, 1390.713])
for T, Qexp in zip(Tlist, Qexplist):
Qact = getPartitionFunction(T, self.energy, self.degeneracy, self.n0)
self.assertAlmostEqual(Qexp / Qact, 1.0, 4, '{0} != {1} within 4 figures'.format(Qexp, Qact))
def test_getDensityOfStates(self):
"""
Test the getDensityOfStates() method.
"""
Tlist = numpy.array([300,400,500,600])
Elist = numpy.arange(0, 40000., 20.)
for T in Tlist:
densStates = getDensityOfStates(Elist, self.energy, self.degeneracy, self.n0)
Qact = numpy.sum(densStates * numpy.exp(-Elist / constants.R / T))
Qexp = getPartitionFunction(T, self.energy, self.degeneracy, self.n0)
self.assertAlmostEqual(Qexp / Qact, 1.0, 2, '{0} != {1} within 2 figures'.format(Qexp, Qact))
def test_getDensityOfStates(self):
"""
Test the getDensityOfStates() method.
"""
Tlist = numpy.array([300,400,500,600])
Elist = numpy.arange(0, 40000., 20.)
for T in Tlist:
densStates = getDensityOfStates(Elist, self.energy, self.degeneracy, self.n0)
Qact = numpy.sum(densStates * numpy.exp(-Elist / constants.R / T))
Qexp = getPartitionFunction(T, self.energy, self.degeneracy, self.n0)
self.assertAlmostEqual(Qexp / Qact, 1.0, 2, '{0} != {1} within 2 figures'.format(Qexp, Qact))
def getPartitionFunction(self, T):
return schrodinger.getPartitionFunction(T,self.energy,nmax=len(self.evals))
