# last step of the dynamic
my.nose_hoover_2(symb, dt, thermo, T, numat)
ndym += 1
# COMPUTING THE ENERGY AND THE GAP BETWEEN S0 AND DIFFERENT ENERGETIC LEVELS
Ek = sum(symb[i].cinetica() for i in range(numat))
Ep = mol.E_potencial(pot)
Etot = Ek + Ep
prom_T = 2.0 * Ek / (3 * numat * my.kb)
average_T.append(prom_T)
temperature.write(' %g \n' % prom_T)
####Maxwell-Boltzmann distribution
prob_maxwell = my.maxwell_vel(symb[6], T)
vel_prom.append(symb[6].vel.x)
probability.write('%g %g \n' % (prob_maxwell[1], prob_maxwell[0]))
#Output
total_energy.write('%g \n' % Etot)
kinetic.write('%g \n' % Ek)
vertical1 = st2_energy - st1_energy
vertical2 = (st3_energy - st1_energy)
second_Epot = mol.second_state_pot(Grad_st2, Hess_st2, vertical1)
third_Epot = mol.second_state_pot(Grad_st3, Hess_st3, vertical2)
gap1 = (second_Epot - Ep) * my.eh_kcal
gap2 = (third_Epot - Ep) * my.eh_kcal
ET1_mean.append(gap1)
