def test_lorentzian_function(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
Function='Lorentzian')
self.assertEquals(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEquals(v_axis_values[0], 'Lorentzian')
self.assertEquals(v_axis_values[1], 'Stick')
def test_lorentzian_function(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
Function='Lorentzian')
self.assertEquals(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEquals(v_axis_values[0], 'Lorentzian')
self.assertEquals(v_axis_values[1], 'Stick')
def test_ir_active(self):
spec_type = 'IR_Active'
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
SpectrumType=spec_type)
self.assertEquals(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEquals(v_axis_values[0], 'Gaussian')
self.assertEquals(v_axis_values[1], 'Stick')
def test_ir_active(self):
spec_type = 'IR_Active'
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
SpectrumType=spec_type)
self.assertEquals(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEquals(v_axis_values[0], 'Gaussian')
self.assertEquals(v_axis_values[1], 'Stick')
def test_lorentzian_function(self):
ws = SimulatedDensityOfStates(File=self._file_name, Function='Lorentzian')
self.assertEquals(ws.getNumberHistograms(), 1)
def test_ir_active(self):
spec_type = 'IR_Active'
ws = SimulatedDensityOfStates(File=self._file_name, SpectrumType=spec_type)
self.assertEquals(ws.getNumberHistograms(), 1)
def test_castep_load(self):
ws = SimulatedDensityOfStates(File='squaricn.castep')
self.assertEquals(ws.getNumberHistograms(), 1)
def test_phonon_load(self):
ws = SimulatedDensityOfStates(File=self._file_name)
self.assertEquals(ws.getNumberHistograms(), 1)
def test_peak_width_function(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
PeakWidth='0.1*energy')
self.assertEquals(wks.getNumberHistograms(), 2)
def test_peak_width(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
PeakWidth='0.3')
self.assertEqual(wks.getNumberHistograms(), 2)
def test_castep_load(self):
wks = SimulatedDensityOfStates(CASTEPFile=self._castep_file)
self.assertEquals(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEquals(v_axis_values[0], 'Gaussian')
self.assertEquals(v_axis_values[1], 'Stick')
def test_temperature(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
Temperature=50)
self.assertEquals(wks.getNumberHistograms(), 2)
def test_peak_width_function(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
PeakWidth='0.1*energy')
self.assertEquals(wks.getNumberHistograms(), 2)
def test_castep_load(self):
wks = SimulatedDensityOfStates(CASTEPFile=self._castep_file)
self.assertEquals(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEquals(v_axis_values[0], 'Gaussian')
self.assertEquals(v_axis_values[1], 'Stick')
def test_temperature(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
Temperature=50)
self.assertEquals(wks.getNumberHistograms(), 2)
def test_peak_width_function(self):
ws = SimulatedDensityOfStates(File=self._file_name, PeakWidth='0.1*energy')
self.assertEquals(ws.getNumberHistograms(), 1)
def test_temperature(self):
ws = SimulatedDensityOfStates(File=self._file_name, Temperature=50)
self.assertEquals(ws.getNumberHistograms(), 1)
def test_phonon_load(self):
wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file)
self.assertEqual(wks.getNumberHistograms(), 2)
v_axis_values = wks.getAxis(1).extractValues()
self.assertEqual(v_axis_values[0], 'Gaussian')
self.assertEqual(v_axis_values[1], 'Stick')
