def testExpectedCaseA(self):
eigensA, eigensB = [7, 8, 9], [8, 11]
expObjA = parsePdosHelp.PdosFragmentStandard(eigenValues=eigensA)
expObjB = parsePdosHelp.PdosFragmentStandard(eigenValues=eigensB)
self._runTestFunct()
actObjA, actObjB = self.testObjA, self.testObjB
self.assertEqual(expObjA, actObjA)
self.assertEqual(expObjB, actObjB)
def testExpectedTargetMaxThree(self):
self.targMaxOcc = 3
expOccs = [1, 2, 3]
expObj = parsePdosHelp.PdosFragmentStandard(occs=expOccs)
self._runTestFunct()
actObj = self.testObjA
self.assertEqual(expObj, actObj)
def _loadExpObjA(self):
haToEv = uConvHelp.RYD_TO_EV*2
eigenValues = [x*haToEv for x in [-0.921635, 0.007051]]
occs = [2,0]
breakdowns = [ [0.45700077, 0.01994362, 0.00076722],
[0.15757794, 0.08100025, 0.02367271] ]
fragName = "O"
breakdownHeaders = ["s", "p", "d"]
currKwargs = {"eigenValues":eigenValues, "occs":occs, "fragName":fragName,
"breakdowns":breakdowns, "breakdownHeaders":breakdownHeaders}
return tCode.PdosFragmentStandard(**currKwargs)
def createTestObjs(self):
currKwargs = {
"eigenValues": self.eigenValues,
"occs": self.occs,
"fragName": self.fragName,
"breakdowns": self.breakdowns,
"breakdownHeaders": self.breakdownHeaders
}
self.testObj = parsePdosHelp.PdosFragmentStandard(**currKwargs)
self.expLabelMergedShells = tCode.simXpsStdObjsHelp.MolFragLabel(
fragKey=self.fragName, eleKey="", aoKey="")
self.mockRetValA = mock.Mock()
def createTestObjs(self):
kwargsA = {
"eigenValues": self.eigenValsA,
"occs": self.occsA,
"fragName": self.fragNameA,
"breakdowns": self.breakdownsA,
"breakdownHeaders": self.breakdownHeadersA
}
kwargsB = {
"eigenValues": self.eigenValsB,
"occs": self.occsB,
"fragName": self.fragNameB,
"breakdowns": self.breakdownsB,
"breakdownHeaders": self.breakdownHeadersB
}
self.testObjA = parsePdosHelp.PdosFragmentStandard(**kwargsA)
self.testObjB = parsePdosHelp.PdosFragmentStandard(**kwargsB)
self.pdosFragments = [self.testObjA, self.testObjB]
def testExpected_validInput(self):
#Create the expected object
expBreakdowns = [[0.8, 0.2], [0.5, 0.7], [0.3, 0.5]]
expKwargs = {
"eigenValues": self.eigenValsA,
"occs": self.occsA,
"fragName": self.outFragName,
"breakdowns": expBreakdowns,
"breakdownHeaders": self.breakdownHeadersA
}
expObj = parsePdosHelp.PdosFragmentStandard(**expKwargs)
actObj = self._runTestFunct()
self.assertEqual(expObj, actObj)
def createTestObjs(self):
currKwargDict = {"eigenValues":self.eigenVals, "occs":self.occs,
"fragName":self.fragName, "breakdowns":self.breakdowns,
"breakdownHeaders": self.breakdownHeaders}
self.testObj = tCode.PdosFragmentStandard(**currKwargDict)
def testExpectedTargetMaxOne(self):
expOccs = [1 / 3, 2 / 3, 1]
expObj = parsePdosHelp.PdosFragmentStandard(occs=expOccs)
self._runTestFunct()
actObj = self.testObjA
self.assertEqual(expObj, actObj)
def createTestObjs(self):
self.testObjA = parsePdosHelp.PdosFragmentStandard(occs=self.occsA)
def createTestObjs(self):
self.testObjA = parsePdosHelp.PdosFragmentStandard(
eigenValues=self.eigenValsA)
self.testObjB = parsePdosHelp.PdosFragmentStandard(
eigenValues=self.eigenValsB)
self.pdosFragsA = [self.testObjA, self.testObjB]