Chimie Théorique » QMX

import numpy as np

from math import pi, sqrt

from ase import Atoms

from ase.calculators.lj import LennardJones

from ase.optimize.basin import BasinHopping

from ase.io import PickleTrajectory, read

from ase.units import kB

N = 7

R = N**(1./3.)

pos = np.random.uniform(-R, R, (N, 3))

s = Atoms('He' + str(N),

          positions = pos)

s.set_calculator(LennardJones())

ftraj = 'lowest.traj'

traj = PickleTrajectory(ftraj, 'w', s)

bh = BasinHopping(s, 

                  temperature=100 * kB, dr=0.5, 

                  optimizer_logfile=None)

bh.attach(traj)

bh.run(10)

Emin, smin = bh.get_minimum()

# recalc energy

smin.set_calculator(LennardJones())

E = smin.get_potential_energy()

assert abs(E - Emin) < 1e-15

traj.close()

smim = read(ftraj)

E = smin.get_potential_energy()

assert abs(E - Emin) < 1e-15

#view(smin)