def test1():
from Atom import Atom
from Molecule import Molecule
from TullySurfaceHopping2 import TullySurfaceHopping
from Constants import fs2tau, tau2fs
at1 = Atom(symbol='X',mass=2000)
mol1 = Molecule([at1])
mol1.set_velocities([4.0])
mol1.set_positions([-10])
pot = Potential_for_tully(mol1,now_state=0,nrange=2)
tsh = TullySurfaceHopping(mol1,pot,dt=0.5*fs2tau,nstep=100,\
tsh_times=5) # These are special fort TSH
tsh.judge_tsh()
def test2():
from Atom import Atom
from Molecule import Molecule
from TullySurfaceHopping import TullySurfaceHopping
from Constants import fs2tau, tau2fs
from IO_MOLPRO import molpro_input_parser
from VelocityVerlet import set_random_momentum
mol, inp = molpro_input_parser("mlpinp1.com")
set_random_momentum(mol,0.1)
pot = Potential_TSH(mol,inp,now_state=0,nrange=3)
pot.override_output("mlpinp0.out_01")
read_velocity(mol,"velocity5_1")
read_coord(mol,"coord5_1")
tsh = TullySurfaceHopping(mol,pot,dt=0.5*fs2tau,nstep=100,\
tsh_times=5) # These are special fort TSH
tsh.run()
