def absorption_spectrum_trimer(self):
dd1 = [0.0,3.0,0.0]
dd2 = [0.0,1.0,2.0]
dd3 = [0.0,1.0,1.0]
cf = world.cf
with energy_units("1/cm"):
m1 = Molecule([0.0, 12100])
m1.set_dipole(0,1,dd1)
m1.set_transition_environment((0,1), cf)
m2 = Molecule([0.0, 11800])
m2.set_dipole(0,1,dd2)
m2.set_transition_environment((0,1), cf)
m3 = Molecule([0.0, 12500])
m3.set_dipole(0,1,dd3)
m3.set_transition_environment((0,1), cf)
m1.position = [0.0,0.0,0.0]
m2.position = [5.0,0.0,0.0]
m3.position = [0.0,5.0,0.0]
AG = Aggregate(name="TestAggregate")
AG.add_Molecule(m1)
AG.add_Molecule(m2)
AG.add_Molecule(m3)
AG.set_coupling_by_dipole_dipole(epsr=3.0)
AG.build()
(RRr,hamr) = AG.get_RelaxationTensor(world.ta,
relaxation_theory="standard_Redfield",
time_dependent=True)
ac = AbsSpectrumCalculator(world.ta,AG,
relaxation_tensor=RRr,
effective_hamiltonian=hamr)
with energy_units("1/cm"):
ac.bootstrap(rwa=12000)
a1 = ac.calculate(raw=True)
with energy_units("1/cm"):
world.abs = numpy.zeros((len(a1.data),2))
for kk in range(len(a1.data)):
world.abs[kk,0] = a1.axis.data[kk] #frequency[kk]
world.abs[kk,1] = a1.data[kk]
def absorption_spectrum_trimer(self):
dd1 = [0.0, 3.0, 0.0]
dd2 = [0.0, 1.0, 2.0]
dd3 = [0.0, 1.0, 1.0]
cf = world.cf
with energy_units("1/cm"):
m1 = Molecule([0.0, 12100])
m1.set_dipole(0, 1, dd1)
m1.set_transition_environment((0, 1), cf)
m2 = Molecule([0.0, 11800])
m2.set_dipole(0, 1, dd2)
m2.set_transition_environment((0, 1), cf)
m3 = Molecule([0.0, 12500])
m3.set_dipole(0, 1, dd3)
m3.set_transition_environment((0, 1), cf)
m1.position = [0.0, 0.0, 0.0]
m2.position = [5.0, 0.0, 0.0]
m3.position = [0.0, 5.0, 0.0]
AG = Aggregate(name="TestAggregate")
AG.add_Molecule(m1)
AG.add_Molecule(m2)
AG.add_Molecule(m3)
AG.set_coupling_by_dipole_dipole(epsr=3.0)
AG.build()
(RRr,
hamr) = AG.get_RelaxationTensor(world.ta,
relaxation_theory="standard_Redfield",
time_dependent=True)
ac = AbsSpectrumCalculator(world.ta,
AG,
relaxation_tensor=RRr,
effective_hamiltonian=hamr)
with energy_units("1/cm"):
ac.bootstrap(rwa=12000)
a1 = ac.calculate()
with energy_units("1/cm"):
world.abs = numpy.zeros((len(a1.data), 2))
for kk in range(len(a1.data)):
world.abs[kk, 0] = a1.axis.data[kk] #frequency[kk]
world.abs[kk, 1] = a1.data[kk]
LF = LindbladForm(HH, sbi, as_operators=False)
print(LF.data[1, 1, 2, 2])
print(LF.data[1, 2, 1, 2])
#
# We can get it also from the aggregate
#
from quantarhei import TimeAxis
time = TimeAxis()
# time is not used here at all
LFa, ham = agg.get_RelaxationTensor(time,
relaxation_theory="electronic_Lindblad")
LFa.convert_2_tensor()
print(LFa.data[1, 1, 2, 2])
print(LFa.data[1, 2, 1, 2])
#
# VIBRONIC Aggregate of two molecules
#
m1v = Molecule([0.0, 1.0])
m2v = Molecule([0.0, 1.1])
m3v = Molecule([0.0, 1.2])
from quantarhei import Mode
LF = LindbladForm(HH, sbi, as_operators=False)
print(LF.data[1,1,2,2])
print(LF.data[1,2,1,2])
#
# We can get it also from the aggregate
#
from quantarhei import TimeAxis
time = TimeAxis()
# time is not used here at all
LFa, ham = agg.get_RelaxationTensor(time,
relaxation_theory="electronic_Lindblad")
LFa.convert_2_tensor()
print(LFa.data[1,1,2,2])
print(LFa.data[1,2,1,2])
#
# VIBRONIC Aggregate of two molecules
#
m1v = Molecule([0.0, 1.0])
m2v = Molecule([0.0, 1.1])
m3v = Molecule([0.0, 1.2])
from quantarhei import Mode
