def getCutoffValuesAllElements(elementList, dFolderPath):
outDict = dict()
for ele in elementList:
adtPath = os.path.join(dFolderPath, ele + ".adt")
cutoffVal = parseTbint.parseAdtFile(adtPath)["orbRadius"]
outDict[ele] = cutoffVal
return outDict
def createZrAngMomShellIndices(): dft2ModelAbs = modInp.getAbsolutePathForPlatoTightBindingDataSet(dft2Model) dft2AdtPath = os.path.join(dft2ModelAbs, "Zr.adt") shellToAngMomDict = parseTbint.parseAdtFile(dft2AdtPath)["shellToAngMom"] angMomIndices = list() for key in range(len(shellToAngMomDict.keys())): angMomIndices.append( shellToAngMomDict[key] ) return angMomIndices
def createShellMapperFromAdtFile(inpFile):
angMomToLabel = {0:"s", 1:"p", 2:"d"}
parsedFile = parseTbint.parseAdtFile(inpFile)
shellToAngMomMap = parsedFile["shellToAngMom"]
shellOrder = list()
for key in sorted(shellToAngMomMap.keys()):
currShellAngMom = shellToAngMomMap[key]
currShellLabel = angMomToLabel[currShellAngMom]
shellOrder.append( currShellLabel )
outObj = ShellMapper.fromShellOrderings(shellOrder)
return outObj
def getTbintHoppingListStructFormat(tbintPath,
intType="hopping",
convToEv=False):
allInts = parseTbint.getIntegralsFromBdt(tbintPath)
adtPaths = parseTbint.getAdtFilePathsFromBdt(tbintPath)
shellsA, shellsB = parseTbint.parseAdtFile(
adtPaths[0])["numbShells"], parseTbint.parseAdtFile(
adtPaths[1])["numbShells"]
intTypesToConvToEv = [
"hopping",
"HopXcContrib",
]
if convToEv and (intType not in intTypesToConvToEv):
raise AttributeError(
"{} is an invalid integral type to convert to electron volts".
format(intType))
#Put all the info in the required structure (TODO: extract this method somehow w/strat patt.)
allBondTypes = ["sigma", "pi", "delta"]
outLists = list()
for shellAIdx in range(shellsA):
currListA = list()
for shellBIdx in range(shellsB):
currDict = dict()
for bondType in allBondTypes:
currDict[bondType] = getTbintIntegralTableFromObjDict(
allInts, shellAIdx, shellBIdx, bondType, intType=intType)
if (intType in intTypesToConvToEv) and (convToEv) and (
currDict[bondType] is not None):
currDict[bondType][:, 1] *= uConvs.RYD_TO_EV
currListA.append(currDict)
outLists.append(currListA)
return outLists
def testParseAdtFile(self):
expectedshellIdxToAngMom = {0: 0, 1: 1}
expectedVals = {
"symbol": "Mg",
"coreCharge": 2,
"numbShells": 2,
"numbOrbitals": 4,
"orbRadius": 7.5,
"atomEnergy": -1.090379,
"shellToAngMom": expectedshellIdxToAngMom
}
inpAdtFile = "Mg.adt"
actualVals = tCode.parseAdtFile(inpAdtFile)
for key in expectedVals:
#NOTE: This tests for actual equality first; hence will only throw
# an error related to type (e.g. not a float) if that initial test fails
self.assertAlmostEqual(expectedVals[key], actualVals[key])