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

import pylab

# -------------------------------------------------------------
# Analysis from File
# -------------------------------------------------------------
x_list = numpy.linspace(0, 1, 11)
print('x_list', x_list)
e_100 = []

for x in x_list:
    filename = 'ingaas-x%i.hdf5' % (x*100)
    configuration = nlread(filename, object_id='BulkConfiguration_3')[0]
    # -------------------------------------------------------------
    # Effective Mass
    # -------------------------------------------------------------
    effective_mass = EffectiveMass(
        configuration=configuration,
        symmetry_label='G',
        bands_below_fermi_level=0,
        bands_above_fermi_level=1,
        stencil_order=5,
        delta=0.001*Angstrom**-1,
        direction_cartesian=[1.0, 0.0, 0.0]*Angstrom**-1,
        )
    e_100.append(effective_mass.evaluate().inUnitsOf(electron_mass)[0])
    print(e_100[-1])

e_inas = 0.023
e_gaas = 0.063

pylab.plot(x_list,e_100,'ro',label='<100>, VCA, PBEsol-SG15M.MGGA')
pylab.plot(x_list,0.063 - 0.037*x_list + 0.003*x_list**2,'k',label='Ioffe, 300 K.')
pylab.xlabel('x',fontsize=14)
pylab.ylabel('Effective mass  (m0)',fontsize=14)
pylab.grid('on')
pylab.legend(loc=0)

pylab.show()