def step_given_7(context):
"""
Given I have a Hamiltonian H, Lidblad form L and initial density matrix R
"""
# create test aggregatedimer
agg = qr.TestAggregate("trimer-2")
agg.build()
# get the associated time axis and the relaxation tensor and Hamiltonian
time = qr.TimeAxis(0, 320, 1.0)
time2 = qr.TimeAxis(0, 32, 10.0)
context.time = time
context.time2 = time2
HH = agg.get_Hamiltonian()
context.H = HH
SBI = qr.qm.TestSystemBathInteraction(name="trimer-2-lind")
LL = qr.qm.LindbladForm(HH, SBI)
context.L= LL
# initial density matrix
R = qr.ReducedDensityMatrix(dim=HH.dim)
R.data[2,2] = 1.0
context.R = R
def step_given_1(context):
"""
Given that I have an aggregate of three molecules with no dephasing set
"""
agg = qr.TestAggregate("trimer-2")
with qr.energy_units("1/cm"):
agg.set_resonance_coupling(0, 1, 100.0)
agg.build()
context.agg = agg
def step_given_4(context):
"""
Given that I have an aggregate of three molecules with dephasing rates set
"""
agg = qr.TestAggregate("trimer-2")
for mol in agg.monomers:
mol.set_transition_width((0, 1), 1.0 / 100.0)
with qr.energy_units("1/cm"):
agg.set_resonance_coupling(0, 1, 100.0)
agg.build()
context.agg = agg
def step_given_8(context):
"""
Given that I have an aggregate of two molecules with nuclear mode each and with electronic dephasing rates set
"""
agg = qr.TestAggregate("dimer-2-vib")
for mol in agg.monomers:
mol.set_transition_width((0, 1), 1.0 / 100.0)
with qr.energy_units("1/cm"):
agg.set_resonance_coupling(0, 1, 100.0)
agg.build()
context.agg = agg
def step_given_14(context, dtime):
"""
Given I have a Hamiltonian H, Lidblad form L, PureDephasing object D with dephasing time {dtime} and initial density matrix R
"""
td = float(dtime)
print("Dephasing time", td)
context.td = td
# create test aggregatedimer
agg = qr.TestAggregate("trimer-2")
with qr.energy_units("1/cm"):
agg.set_resonance_coupling(0, 1, 100.0)
agg.set_resonance_coupling(1, 2, 50.0)
agg.build()
HH = agg.get_Hamiltonian()
context.H = HH
print("Hamiltonian:")
print(HH)
L = qr.qm.LindbladForm(HH, sbi=None)
context.L = L
# initial density matrix
R = qr.ReducedDensityMatrix(dim=HH.dim)
with qr.eigenbasis_of(HH):
R.data[1:4, 1:4] = 0.5
context.R = R
dd = numpy.zeros((4, 4), dtype=qr.REAL)
dd[1, 2] = 1.0 / td
dd[2, 1] = 1.0 / td
dd[1, 3] = 1.0 / td
dd[3, 1] = 1.0 / td
dd[2, 3] = 1.0 / td
dd[3, 2] = 1.0 / td
D = qr.qm.PureDephasing(drates=dd, dtype="Lorentzian")
context.D = D
def step_given_1(context):
# create test aggregate
agg = qr.TestAggregate("dimer-2-env")
agg.build()
# get the associated time axis and the relaxation tensor and Hamiltonian
time = agg.get_SystemBathInteraction().TimeAxis
RR, HH = agg.get_RelaxationTensor(time, relaxation_theory="stR")
context.H = HH
# define and calculate evolution superoperator
U = qr.qm.EvolutionSuperOperator(time, ham=HH, relt=RR)
U.calculate()
context.U = U
# initial density matrix
R = qr.ReducedDensityMatrix(dim=HH.dim)
R.data[2,2] = 1.0
context.R = R
