Chimie Théorique » QMX

# -*- coding: utf-8 -*-

from math import sqrt

import numpy as np

from ase.neb import fit0

def NudgedElasticBand(images):

    N = images.repeat.prod()

    natoms = images.natoms // N

    R = images.P[:, :natoms]

    E = images.E

    F = images.F[:, :natoms]

    s, E, Sfit, Efit, lines = fit0(E, F, R)

    import pylab

    import matplotlib

    #matplotlib.use('GTK')

    pylab.ion()

    x = 2.95

    pylab.figure(figsize=(x * 2.5**0.5, x))

    pylab.plot(s, E, 'o')

    for x, y in lines:

        pylab.plot(x, y, '-g')

    pylab.plot(Sfit, Efit, 'k-')

    pylab.xlabel(u'path [Å]')

    pylab.ylabel(u'energy [eV]')

    pylab.title('Maximum: %.3f eV' % max(Efit))

    pylab.show()