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graphene_pz.py
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graphene_pz.py
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from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi, sin, cos
from plotter.plotter import Plotter
import os
import matplotlib.pyplot as plt
#############################GRAPHENE###################################
d = 1.
t = 1.
system = System([d / 2. * array([3., sqrt(3), 0.]),
- d / 2. * array([3, -sqrt(3), 0.])],
mode='standard', name='graphene_pz')
system.atoms = [Atom('C', array([d, 0., 0.])),
Atom('C', array([2 * d, 0., 0.])),
]
system.k_points = [array([0., 0., 0.]),
array([2 * pi / 3 / d, 2 * pi / 3 / sqrt(3) / d, 0]),
array([2 * pi / 3 / d, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(100)
system.parameters = {
'C': {
'ep': 0.0,
},
'CC': {
'Vppp': t,
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['pz', ]
system.just_do_main_magic()
plotter = Plotter(system.name)
plotter.plot_energy_bands_from_file()
# plot with analytical functions
with open(os.path.join(os.path.abspath('./outputs/'), system.name,
'analytical_energies'), 'w') as output_f:
for k in system.k_mesh:
energy = t * sqrt(3. + 2. * cos(sqrt(3.) * k[1] * d) +
4. * cos(sqrt(3.) / 2. * k[1] * d) *
cos(3. / 2. * k[0] * d))
energies = [- energy, energy]
output_f.write(' '.join(map(str, energies)) + '\n')
energies = []
first_line = True # lena krivorukaja
n = 0
with open(os.path.join(os.path.abspath('./outputs/'), system.name,
'energies'), 'r') as data:
txt = data.read().strip().split('\n')
for line in txt:
n += 1
lst = line.split(' ')
if first_line:
for i, en in enumerate(lst):
energies.append([en, ])
first_line = False
else:
for i, en in enumerate(lst):
energies[i].append(en)
first_line = True # lena krivorukaja
ln = len(energies)
with open(os.path.join(os.path.abspath('./outputs/'), system.name,
'analytical_energies'), 'r') as data:
txt = data.read().strip().split('\n')
for line in txt:
lst = line.split(' ')
if first_line:
for i, en in enumerate(lst):
energies.append([en, ])
first_line = False
else:
for i, en in enumerate(lst):
energies[ln + i].append(en)
x = range(n)
for band in energies:
print len(x), len(band)
plt.plot(x, band)
plt.savefig(os.path.join(os.path.abspath('./outputs/'),
system.name, 'band_structure.eps'))
plt.show()