def __init__(self,sigma = 1,epsilon = 1):
lennard_jones._obj_count += 1
assert (lennard_jones._obj_count == 1),type(self).__name__ + " has more than one object"
self.epsilon = epsilon
self.sigma = sigma
self.phi = LJ_term(self.epsilon, self.sigma)
self.dpair_pbc = self.phi.dpair_pbc
print('lennard_jones.py call potential')
self._name = 'Lennard Jones Potential'
# make a local copy of phase space, so as to separate dimensionless and non-dimensionless
# copies of phase space
self.dimensionless_phase_space = phase_space()
print('lennard_jones initialized: sigma ',sigma,' epsilon ',epsilon)
rthrsh = MD_parameters.rthrsh
pthrsh = MD_parameters.pthrsh # T = 1.0 is given
# MD variables
tau_cur = tau_short
tau_short = tau_short
tau_long = tau_long
hamiltonian_type = MD_parameters.hamiltonian_type
n_out_files = niter_tau_short // save2file_strike
print('tau cur', tau_cur)
# ML variables
load_model_file = ML_parameters.ML_chk_pt_filename
phase_space = phase_space.phase_space()
if crash_checker == 'yes':
if crash_thrsh == 'yes':
crsh_chker = check4particle_soft_crash(rthrsh0, pthrsh0, rthrsh,
pthrsh, crash_path)
else:
crsh_chker = check4particle_hard_crash(rthrsh, pthrsh, crash_path)
else:
crsh_chker = check4particle_crash_dummy(rthrsh0, pthrsh0, rthrsh,
pthrsh, crash_path)
linear_integrator_obj = linear_integrator(MD_parameters.integrator_method,
crsh_chker)
hamiltonian_obj = make_hamiltonian(hamiltonian_type, tau_long,