Exemplo n.º 1
0
	def testExpectedWithSharedExps_allShared(self, mockedNormFunct):
		mockedNormFunct.side_effect = lambda *args: 1
		expSetA = tCode.ExponentSetCP2K(self.exponentsA, [self.coeffsA, self.coeffsA, self.coeffsA], [0,0,0], self.nValAll) #Merging all
		expOutput = tCode.BasisSetCP2K(self.eleName, self.basisNames, [expSetA])
		testOrbSet = [self.testObjA, self.testObjA, self.testObjA]
		actOutput = tCode.getCP2KBasisFromPlatoOrbitalGauPolyBasisExpansion(testOrbSet, [0,0,0], self.eleName, basisNames=self.basisNames, shareExp=True)
		self.assertEqual(expOutput, actOutput)
Exemplo n.º 2
0
	def testExpectedWithSharedExps_reversedOrder(self, mockedNormFunct):
		mockedNormFunct.side_effect = lambda *args: 1
		expSetA = tCode.ExponentSetCP2K(self.exponentsA, [x for x in reversed([self.coeffsA, self.coeffsB])], [x for x in reversed(self.angMomsA)], self.nValAll)
		expSetB = self._getIndividualExpSetC()
		expOutput = tCode.BasisSetCP2K(self.eleName, self.basisNames, [expSetB, expSetA])
		actOutput = tCode.getCP2KBasisFromPlatoOrbitalGauPolyBasisExpansion( [x for x in reversed(self.testOrbsSetB)], [x for x in reversed(self.angMomsB)], self.eleName, basisNames=self.basisNames, shareExp=True)
		self.assertEqual(expOutput,actOutput)
Exemplo n.º 3
0
	def createTestObjs(self):
		angMomTemp = 0
		self.gauObjA = parseGau.GauPolyBasis( self.exponentsA, [self.coeffsA] )
		self.gauObjB = parseGau.GauPolyBasis( self.exponentsB, [self.coeffsB] )
		self.cp2kExpSetA = tCode.getCP2KExponentSetFromGauPolyBasis(self.gauObjA, angMomTemp)
		self.cp2kExpSetB = tCode.getCP2KExponentSetFromGauPolyBasis(self.gauObjB, angMomTemp)

		expSetListA = [self.cp2kExpSetA, self.cp2kExpSetB]
		self.cp2kBasisSetA = tCode.BasisSetCP2K(self.eleName, self.basisNames, expSetListA)
Exemplo n.º 4
0
def _createExpectedBasisSetB():
	#Basic info
	element = "Mg"
	basisNames = ["fake-basis-a"]

	#The exponent sets
	exponentsA = [0.16410043, 0.19845384]
	coeffsA = [ [6.42183555,-7.80636538], [3.61896728,-3.70059388] ]
	lValsA = [0,1]
	nValA = 3
	exponentSetA = tCode.ExponentSetCP2K(exponentsA, coeffsA, lValsA, nValA)

	exponentsB = [0.20037409, 0.38555230]
	coeffsB = [ [3.47476137, -15.08683172], [5.55019829, -59.20857370] ]
	lValsB = [0,1]
	nValB = 3
	exponentSetB = tCode.ExponentSetCP2K(exponentsB, coeffsB, lValsB, nValB)

	return tCode.BasisSetCP2K(element, basisNames, [exponentSetA,exponentSetB])
Exemplo n.º 5
0
def _createExpectedBasisSetA():
	#Basic info
	element = "Mg"
	basisNames = ["spd-2z-rc7pt0-r05pt5-1"]

	#The exponent sets
	exponentsA = [0.18835110]
	coeffsA = [ [8.44145278], [4.38527172], [1.46989022] ]
	lValsA = [0,1,2]
	nValA = 3
	exponentSetA = tCode.ExponentSetCP2K(exponentsA, coeffsA, lValsA, nValA)

	exponentsB = [0.25684646, 0.41223507]
	coeffsB = [ [6.29193240,-33.73264167], [10.71646800,-80.11784971], [4.67136283,-35.36689601] ]
#	coeffsB = [ [6.29193240, 10.71646800, 4.67136283], [-33.73264167, -80.11784971, -35.36689601] ]
	lValsB = [0,1,2]
	nValB = 3
	exponentSetB = tCode.ExponentSetCP2K(exponentsB, coeffsB, lValsB, nValB)

	return tCode.BasisSetCP2K(element, basisNames, [exponentSetA,exponentSetB])
Exemplo n.º 6
0
	def createTestObjs(self):
		self.expExponentSetA = tCode.ExponentSetCP2K(self.expA, self.coeffsA, self.lValsA, self.nValA)
		self.expExponentSetB = tCode.ExponentSetCP2K(self.expB, self.coeffsB, self.lValsB, self.nValA)
		self.expExponentSets = [self.expExponentSetA, self.expExponentSetB]
		self.expBasisSetObj = tCode.BasisSetCP2K(self.eleName, self.basisName, self.expExponentSets)
Exemplo n.º 7
0
	def testExpectedWithoutSharedExps(self, mockedNormFunct):
		mockedNormFunct.side_effect = lambda *args: 1
		expExpSetA, expExpSetB = self._getIndividualExpSetA(), self._getIndividualExpSetB()
		expOutput = tCode.BasisSetCP2K(self.eleName, self.basisNames, [expExpSetA, expExpSetB])
		actOutput = tCode.getCP2KBasisFromPlatoOrbitalGauPolyBasisExpansion(self.testOrbsSetA, self.angMomsA, self.eleName, basisNames=self.basisNames, shareExp=False)
		self.assertEqual(expOutput, actOutput)
Exemplo n.º 8
0
	def createTestObjs(self):
		self.testObjA = tCode.BasisSetCP2K(self.elementA, self.basisNamesA, self.exponentSetsA)