import numpy as np import pyspawn pyspawn.import_methods.into_simulation(pyspawn.qm_integrator.rk2) pyspawn.import_methods.into_simulation(pyspawn.qm_hamiltonian.adiabatic) pyspawn.import_methods.into_traj(pyspawn.potential.test_cone) pyspawn.import_methods.into_traj(pyspawn.classical_integrator.vv) traj1 = pyspawn.traj() t0 = 0.0 timestep = 0.02 tfinal = 4.0 ndims = 2 nstates = 2 istate = 1 pos = np.random.normal(0.0, 1.0, ndims) mom = np.random.normal(0.0, 0.1, ndims) wid = np.ones(ndims) m = np.ones(ndims)
"qm_amplitudes": np.ones(1, dtype=np.complex128),
# energy shift used in quantum propagation
"qm_energy_shift": -5.18,
}
# import routines needed for propagation
exec("pyspawn.import_methods.into_simulation(pyspawn.qm_integrator." +
qm_prop + ")")
exec("pyspawn.import_methods.into_simulation(pyspawn.qm_hamiltonian." +
qm_ham + ")")
exec("pyspawn.import_methods.into_traj(pyspawn.potential." + potential + ")")
exec("pyspawn.import_methods.into_traj(pyspawn.classical_integrator." +
clas_prop + ")")
# check for the existence of files from a past run
pyspawn.general.check_files()
# set up first trajectory
traj1 = pyspawn.traj(numdims, numstates)
traj1.set_numstates(numstates)
traj1.set_numdims(numdims)
traj1.set_parameters(traj_params)
# set up simulation
sim = pyspawn.simulation()
sim.add_traj(traj1)
sim.set_parameters(sim_params)
# begin propagation
sim.propagate()