def dv12(self,x):
return -2 * x * self.c * self.d * exp(-self.d*x*x)
#pot = Test_Pot_Tully()
#x = np.linspace(-10,10,100)
#p_ary = np.array([ pot.get_nacme([[i]]) for i in x]) / 50
#plt.plot(x,p_ary[:])
#p_ary = np.array([ pot.v12(i) for i in x])
#plt.plot(x,p_ary[:])
#p_ary = np.array([ pot.get_pot([[i]]) for i in x])
#plt.plot(x,p_ary[:,0])
#plt.plot(x,p_ary[:,1])
#plt.show()
#sys.exit()
#
x = Molecule(["X"])
x.set_masses([2000])
x.set_positions([[-5.0,0,0]])
x.set_velocities([[0.0180,0,0]])
#print x.get_masses()
#print x.get_kinetic_energy()
print x.get_momentum()
#sys.exit()
func = Test_Pot_Tully()
pot = Potential_TEST(x,func,0,2)
#md = VelocityVerlet(x,pot,dt=0.2*fs2tau,nstep=5000)
md = TullySurfaceHopping(x,pot,dt=0.2*fs2tau,nstep=1500)
md.run()
import pyximport
pyximport.install()
cProfile.runctx("do()", globals(), locals(), "Profile.prof")
s = pstats.Stats("Profile.prof")
s.strip_dirs().sort_stats("time").print_stats()
sys.exit()
for i in xrange(500):
x = 1.0 + 0.1 * i
mol_mm.set_positions([[0.,0.,0.],[0.,0.,x*ang2bohr]])
pot_mm.calc()
#print x, pot_mm.get_potential_energy(), pot_mm.get_forces()[0][2]
print x, pot_mm.get_forces()
#print pot_mm.get_forces()
sys.exit()
n = 256
mol_mm = Molecule(["Ar"]*n)
SetLattice(mol_mm,1.77).set_positions()
SetMaxwellVelocities(mol_mm,30).set_velocities()
pot_mm = Potential_MM(mol_mm)
vel = VelocityVerlet(mol_mm, pot_mm, nstep=2000, dt=0.5*fs2tau)
vel.run()
sys.exit()
mol, inp = molpro_input_parser("template.com")
read_coord(mol,"coord1")
read_velocity(mol,"velocity1")
pot = Potential_TSH_CASSCF(mol, inp, now_state=1, nrange=2)
tsh = TullySurfaceHopping(mol,pot,dt=0.5*fs2tau,\
nstep=500,tsh_times=5)
tsh.run()