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periodicity.py
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periodicity.py
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from atom.model import Atom
from system.model import System
from numpy import array, pi
from plotter.plotter import Plotter
from dos.dos_calculator import DOSCalculator
#############################1D_Chain###################################
d = 1.
t = 1.
system = System([array([d, 0, 0])], mode='standard', name='chain2_1d')
system.atoms = [Atom('A', array([d/2, 0., 0.])),
Atom('A', array([0., 0., 0.])),]
system.k_points = [array([- pi / d, 0., 0.]),
array([0., 0., 0.]),
array([pi / d, 0., 0.]),
]
system.make_k_mesh(100)
system.parameters = {
'A': {
'es': 0.0,
},
'AA': {
'Vsss': t,
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['s', ]
system.just_do_main_magic()
plt = Plotter(system.name)
plt.plot_energy_bands_from_file()
doser = DOSCalculator(system.dim, system.name, 70)
doser.f()