# SIMULATION CELL
cell = [[0., 20.], [0., 20.]]
# DYNAMICS PARAMETERS
dt = 5.
steps = 1E3
# SET INITIAL VALUES
rs = [[5., 5], [15., 3.5], [2.5, 8.]]
vs = [[0.01, 0.], [0., 0.], [0.001, -0.002]]
masses = [1860.] * 3
n_beads = 8
# POTENTIAL
f = qmp.potential.presets.Elbow(2, elbow_scale=0.005)
pot = qmp.potential.Potential(cell, f=f())
integrator = qmp.integrator.RPMD_VelocityVerlet(dt)
system = qmp.systems.RPMD(rs, vs, masses, n_beads, init_type='velocity', T=20)
# INITIALIZE MODEL
rpmd2d = qmp.Model(mode='rpmd',
integrator=integrator,
system=system,
potential=pot)
print(rpmd2d)
# EVOLVE SYSTEM
rpmd2d.run(steps, output_freq=1)
# free = qmp.potential.presets.Free(1)
pot = qmp.potential.Potential(cell, f=wall())
# Choose an integrator:
integrator = qmp.integrator.SOFT_Propagator(dt)
# integrator = qmp.integrator.PrimitivePropagator(dt)
# Prepare initial wavefunction:
sigma = 1. / 2.
psi_0 = qmp.tools.create_gaussian(*system.mesh, x0=-8., p0=2., sigma=sigma)
psi_0 /= np.sqrt(np.conjugate(psi_0).dot(psi_0))
system.set_initial_wvfn(psi_0)
# Create the model:
wave_model_1D = qmp.Model(system=system,
potential=pot,
integrator=integrator,
mode='wave',
states=N)
# Print model information:
print(wave_model_1D)
print('Grid points:', N, '\n')
# Run the simulation:
wave_model_1D.run(steps, output_freq=output_freq)
print()
print('Results:')
print('Reflect N=1', 'Transmit N=1')
print(wave_model_1D.data.outcome)
# pot = qmp.potential.tullymodels.TullyExtendedCoupling(cell=cell)
# Choose integrator:
integrator = qmp.integrator.SOFT_Propagator(dt)
# integrator = qmp.integrator.PrimitivePropagator(dt)
# Create and set the initial wavefunction:
x = -6
p = 30
sigma = 20 / p
psi_0 = qmp.tools.create_gaussian(system.mesh[0], x0=x, p0=p, sigma=sigma)
psi_0 /= np.sqrt(np.conjugate(psi_0).dot(psi_0))
system.set_initial_wvfn(psi_0)
# Create the model:
wave_model = qmp.Model(system=system,
potential=pot,
integrator=integrator,
mode='wave')
# Print model information:
print(wave_model)
print('Grid points:', N, '\n')
# Run the simulation:
wave_model.run(steps, output_freq=8)
# Print the scattering results:
print('Reflection', 'Transmission')
print(wave_model.data.outcome)
# SIMULATION CELL
cell = [[0., 20.], [0., 20.]]
rs = [[15., 4.5], [15., 3.5], [2.5, 8.]]
vs = [[-.001, -0.00001], [0., 0.], [1., -2.]]
masses = [1., 1., 1.]
dt = 0.05
# POTENTIAL
elbow = qmp.potential.presets.Elbow(2)
pot = qmp.potential.Potential(cell, f=elbow())
integ = qmp.integrator.VelocityVerlet(dt)
sys = qmp.systems.PhaseSpace(rs, vs, masses)
# INITIALIZE MODEL
traj2d = qmp.Model(
system=sys,
potential=pot,
integrator=integ,
mode='traj',
)
print(traj2d)
# DYNAMICS PARAMETERS
steps = 3000
# EVOLVE SYSTEM
traj2d.run(steps)
v = np.array([0])
initial_state = 1
n_beads = 16
T = 1 / 16 * qmp.tools.dyn_tools.atomic_to_kelvin
# Choose potential:
potential = qmp.potential.spin_boson.SpinBoson(cell=cell, gamma=0.1)
# Choose integrator:
integrator = qmp.integrator.MF_RPMD_Propagator(dt=dt)
system = qmp.systems.MF_RPMD(x,
v,
mass,
start_file='nvt.traj',
equilibration_end=100,
n_beads=n_beads,
T=T)
# Create the model:
wave_model = qmp.Model(system=system,
potential=potential,
integrator=integrator,
mode='nrpmd')
# Run the simulation:
wave_model.run(steps, output_freq=1)
wave_model.write_output()
N = 512
cell = np.array([[-10, 10]])
mass = 1
system = qmp.systems.Grid(mass, cell, N)
# POTENTIAL
f = qmp.potential.presets.Harmonic(1)
pot = qmp.potential.Potential(cell, f=f())
# INITIALIZE MODEL
# number of lowest eigenstates to be solved for
states = 30
wave_model = qmp.Model(
potential=pot,
system=system,
mode='wave',
states=states,
)
print(wave_model)
wave_model.solve()
psi = wave_model.system.basis
x = wave_model.system.mesh[0]
# VISUALIZATION
wave_slideshow1D(x, psi, wave_model.potential(x))
# SIMULATION CELL
N = 512
cell = np.array([[-10, 10], [-10., 10.]])
mass = 1
system = qmp.systems.Grid(mass, cell, N)
# POTENTIAL
f = qmp.potential.presets.Harmonic(2)
pot = qmp.potential.Potential(cell, f=f())
# INITIALIZE MODEL
# number of lowest eigenstates to be solved for
states = 20
tik2d = qmp.Model(
mode='wave',
system=system,
potential=pot,
states=states,
)
print(tik2d)
tik2d.solve()
psi = tik2d.system.basis
V_xy = tik2d.potential(*tik2d.system.mesh)
# VISUALIZATION
wave_slideshow2D(*tik2d.system.mesh, psi, pot=V_xy)