def dosDiff(self, vincinity):
""" Difference between spin up and down DOS """
print('Running DOS difference analysis...')
concentrations = []
I_dos = []
normalised = []
outFile = os.path.join(self.analysisDir, 'dos_diff.txt')
normalisedFile = os.path.join(self.analysisDir,
'dos_diff_normalised.txt')
checkAnalysisFiles(outFile, normalisedFile)
# Define time variables for calculating time left.
numData = len(self.listDataDir)
numDataLeft = numData
startTime = time.time()
prevTime = startTime
eachTimeTaken = []
# Start the analysis process.
for dirname in self.listDataDir:
# Get DOS data.
dosUpFile = os.path.join(self.dataDir, dirname, 'dos_up.txt')
dosDownFile = os.path.join(self.dataDir, dirname, 'dos_down.txt')
rawFile = os.path.join(self.rawDir, dirname, 'dos.agr')
dosUp = getDOS(dosUpFile, rawFile, 'up')
dosDown = getDOS(dosDownFile, rawFile, 'down')
# Correction to the Fermi level from the DOS data.
dataLen = len(dosDown)
truncated = []
for i in range(dataLen):
if math.fabs(dosDown[i][0]) < vincinity:
truncated.append(dosDown[i])
correction = sorted(truncated, key=itemgetter(1))[0][0]
# Shift the whole dataset.
# for i in range(dataLen):
# dosUp[i][0] += correction
# dosDown[i][0] += correction
# Linearly interpolate the DOS data.
dosUpInterp = nmod.getInterp1d(dosUp)
dosDownInterp = nmod.getInterp1d(dosDown)
# Calculate the difference between the DOS at E-E_f = 0eV.
dosDiff = dosUpInterp(correction) - dosDownInterp(correction)
# dosDiff = dosDownInterp(0)
I_dos.append(dosDiff)
concentrations.append(dirname)
with open(outFile, 'a+') as f:
f.write(dirname + ' ' + str(dosDiff) + '\n')
# Calculate time left.
eachTimeTaken.append(time.time() - prevTime)
prevTime = time.time()
numDataLeft -= 1
sys.stdout.write('\r' + str(numDataLeft) + '/' + str(numData)
+ ' - Time left: ' + nmod.seconds2str(
nmod.findMean(eachTimeTaken) * numDataLeft)
+ ' ')
sys.stdout.flush()
# Normalise the data and store as a new file.
normalised = nmod.normalise(I_dos)
print('\nNormalising DOS difference data...')
with open(normalisedFile, 'a+') as f:
for i in range(len(normalised)):
f.write(concentrations[i] + ' ' + str(normalised[i]) + '\n')
print('DOS difference analysis completed. Time taken: '
+ nmod.seconds2str(time.time() - startTime))
def bandGap(self, aInit, stripSize, stepSize):
""" Band gap analysis """
print('Running band gap analysis...')
iterations = int(math.fabs(aInit) / stepSize) + 1
concentrations = []
I_bg = []
normalised = []
outFile = os.path.join(self.analysisDir, 'band_gap.txt')
normalisedFile = os.path.join(self.analysisDir,
'band_gap_normalised.txt')
checkAnalysisFiles(outFile, normalisedFile)
# Define time variables for calculating time left.
numData = len(self.listDataDir)
numDataLeft = numData
startTime = time.time()
prevTime = startTime
eachTimeTaken = []
# Start the analysis process.
for dirname in self.listDataDir:
# Get DOS data.
dosFile = os.path.join(self.dataDir, dirname, 'dos_down.txt')
rawFile = os.path.join(self.rawDir, dirname, 'dos.agr')
dos = getDOS(dosFile, rawFile, 'down')
# Linearly interpolate the DOS data.
dosInterp = nmod.getInterp1d(dos)
integrals = []
# Calculate minimum integral by translating a fixed width strip.
for i in range(iterations):
delta = i * stepSize
a = aInit + delta
b = aInit + stripSize + delta
integral = integrate.quad(dosInterp, a, b, limit=100)[0]
integrals.append(integral)
minIntegral = min(integrals)
I_bg.append(-minIntegral)
concentrations.append(dirname)
with open(outFile, 'a+') as f:
f.write(dirname + ' ' + str(minIntegral) + '\n')
# Calculate time left.
eachTimeTaken.append(time.time() - prevTime)
prevTime = time.time()
numDataLeft -= 1
sys.stdout.write('\r' + str(numDataLeft) + '/' + str(numData)
+ ' - Time left: ' + nmod.seconds2str(
nmod.findMean(eachTimeTaken) * numDataLeft)
+ ' ')
sys.stdout.flush()
# Normalise the data and store as a new file.
normalised = nmod.normalise(I_bg)
print('\nNormalising band gap data...')
with open(normalisedFile, 'a+') as f:
for i in range(len(normalised)):
f.write(concentrations[i] + ' ' + str(normalised[i]) + '\n')
print('Band gap analysis completed. Time taken: '
+ nmod.seconds2str(time.time() - startTime))
