Python Model Examples

Example #1

File: rpmd2d.py Project: maurergroup/qm_playground

# 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)

Example #2

File: wave_dyn1D.py Project: maurergroup/qm_playground

# 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)

Example #3

File: wave_nonadiabatic1D.py Project: maurergroup/qm_playground

# 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)

Example #4

File: traj_dyn2D.py Project: maurergroup/qm_playground

# 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)

Example #5

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()

Example #6

File: wave_eigen1D.py Project: maurergroup/qm_playground

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))

Example #7

# 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)