def calcTwoDMock(loopNum):
''' Calculates a2d spectrum container for all time points on t2 axis
for both perpendicular and parallel lasers. Uses quantarhei only and
speeds up runtime by using simple lineshapes'''
container = []
agg = qr.Aggregate(forAggregateMock)
with qr.energy_units('1/cm'):
for i in range(len(forAggregateMock)):
agg.monomers[i].set_energy(1, random.gauss(energy, staticDis))
agg.set_coupling_by_dipole_dipole()
agg.build(mult=2)
agg.diagonalize()
rT = agg.get_RelaxationTensor(t2s, relaxation_theory='stR')
eUt = qr.EvolutionSuperOperator(t2s, rT[1], rT[0]) # rT[1] = Hamiltonian
eUt.set_dense_dt(t2Step)
eUt.calculate(show_progress=False)
mscPara = qr.MockTwoDResponseCalculator(t13, t2s, t13)
mscPara.bootstrap(rwa=rwa, shape="Gaussian")
contPara = mscPara.calculate_all_system(agg, eUt, labParaMock, show_progress=True)
cont2DPara = contPara.get_TwoDSpectrumContainer(stype=qr.signal_TOTL)
container.append(cont2DPara)
mscPerp = qr.MockTwoDResponseCalculator(t13, t2s, t13)
mscPerp.bootstrap(rwa=rwa, shape="Gaussian")
contPerp = mscPerp.calculate_all_system(agg, eUt, labPerpMock, show_progress=True)
cont2DPerp = contPerp.get_TwoDSpectrumContainer(stype=qr.signal_TOTL)
container.append(cont2DPerp)
return container
#
###############################################################################
# time span of the excited state evolution (later t2 time of the 2D spectrum)
t2_axis = qr.TimeAxis(0.0, 100, 10.0)
# Lindblad relaxation operator
with qr.eigenbasis_of(H):
K = qr.qm.ProjectionOperator(1, 2, dim=H.dim)
rates = [1.0 / 200.0]
sbi = qr.qm.SystemBathInteraction(sys_operators=[K], rates=rates)
L = qr.qm.LindbladForm(H, sbi)
eUt = qr.EvolutionSuperOperator(time=t2_axis, ham=H, relt=L)
eUt.set_dense_dt(10)
eUt.calculate()
if _show_plots_:
with qr.eigenbasis_of(H):
eUt.plot_element((2, 2, 2, 2), show=False)
eUt.plot_element((1, 1, 1, 1), show=False)
eUt.plot_element((1, 1, 2, 2))
eUt.plot_element((1, 2, 1, 2))
###############################################################################
#
# 2D SPECTRUM: effective lineshape 2D spectrum
#
calc = TwoDResponseCalculator(t1_axis, t2_axis, t3_axis)
with qr.energy_units("1/cm"):
calc.bootstrap(rwa=12100.0) #qr.convert(12100.0,"1/cm","int"))
agg_1 = agg.deepcopy()
agg_1.build(mult=1)
H = agg_1.get_Hamiltonian()
agg.build(mult=2)
agg.diagonalize()
# laboratory settings
lab = qr.LabSetup()
lab.set_polarizations(pulse_polarizations=(X, X, X), detection_polarization=X)
eUt = qr.EvolutionSuperOperator(t2_axis, H)
eUt.set_dense_dt(10)
eUt.calculate()
tcont = calc.calculate_all_system(agg, eUt, lab)
T2 = 0.0
twod = tcont.get_spectrum(T2)
twod = twod.get_TwoDSpectrum()
if _save_2D_:
twod.save("twod.qrp")
if _show_plots_: