Python monolayer_4atom 예제들

예제 #1

파일: test_system.py 프로젝트: zx-sdu/pybinding

import pytest

import numpy as np
import pybinding as pb
from pybinding.repository import graphene, group6_tmd

models = {
    'graphene-monolayer': [graphene.monolayer(), graphene.hexagon_ac(1)],
    'graphene-monolayer-alt': [graphene.monolayer_alt(), pb.rectangle(1.6, 1.4)],
    'graphene-monolayer-4atom': [graphene.monolayer_4atom()],
    'graphene-monolayer-nn': [graphene.monolayer(2), pb.regular_polygon(6, 0.9)],
    'graphene-monolayer-periodic-1d': [graphene.monolayer(), pb.primitive(5, 5),
                                       pb.translational_symmetry(a1=True, a2=False)],
    'graphene-monolayer-periodic-1d-alt': [graphene.monolayer_4atom(), pb.rectangle(1),
                                           pb.translational_symmetry(a1=False, a2=0.6)],
    'graphene-monolayer-periodic-2d': [graphene.monolayer(), pb.primitive(a1=5, a2=5),
                                       pb.translational_symmetry(a1=1, a2=1)],
    'graphene-monolayer-4atom-periodic-2d': [graphene.monolayer_4atom(), pb.rectangle(1),
                                             pb.translational_symmetry(a1=0.6, a2=0.6)],
    'graphene-bilayer': [graphene.bilayer(), graphene.hexagon_ac(0.6)],
}


@pytest.fixture(scope='module', ids=list(models.keys()), params=models.values())
def model(request):
    return pb.Model(*request.param)


def test_pickle_round_trip(model):
    import pickle
    unpickled = pickle.loads(pickle.dumps(model.system))

예제 #2

파일: test_lattice.py 프로젝트: cationly/pybinding

import pytest

import pybinding as pb
from pybinding.repository import graphene

lattices = {
    'graphene-monolayer': graphene.monolayer(),
    'graphene-monolayer-alt': graphene.monolayer_alt(),
    'graphene-monolayer-4atom': graphene.monolayer_4atom(),
    'graphene-monolayer-nn': graphene.monolayer(2),
    'graphene-bilayer': graphene.bilayer(),
}


@pytest.fixture(scope='module',
                ids=list(lattices.keys()),
                params=lattices.values())
def lattice(request):
    return request.param


@pytest.fixture
def mock_lattice():
    a_cc, a, t = 1, 1.73, 1
    lat = pb.Lattice([a, 0], [0.5 * a, 0.866 * a])
    lat.add_sublattices(['a', (0, -a_cc / 2)], ['b', (0, a_cc / 2)])
    lat.add_hoppings([(0, 0), 'a', 'b', t], [(1, -1), 'a', 'b', t],
                     [(0, -1), 'a', 'b', t])
    lat.min_neighbors = 2
    return lat

예제 #3

파일: shape_symmetry_example.py 프로젝트: zx-sdu/pybinding

from math import pi

pb.pltutils.use_style()


def ring(inner_radius, outer_radius):
    """A simple ring shape"""
    def contains(x, y, z):
        r = np.sqrt(x**2 + y**2)
        return np.logical_and(inner_radius < r, r < outer_radius)

    return pb.FreeformShape(contains, width=[2 * outer_radius, 2 * outer_radius])


model = pb.Model(
    graphene.monolayer_4atom(),
    ring(inner_radius=1.4, outer_radius=2),  # length in nanometers
    pb.translational_symmetry(a1=3.8, a2=False)  # period in nanometers
)

plt.figure(figsize=pb.pltutils.cm2inch(20, 7))
model.plot()
plt.show()


# only solve for the 10 lowest energy eigenvalues
solver = pb.solver.arpack(model, k=10)
a = 3.8  # [nm] unit cell length
bands = solver.calc_bands(-pi/a, pi/a)
bands.plot(point_labels=[r'$-\pi / a$', r'$\pi / a$'])
plt.show()

예제 #4

파일: test_system.py 프로젝트: suthzx/pybinding

import pytest

import numpy as np
import pybinding as pb
from pybinding.repository import graphene, group6_tmd

models = {
    'graphene-monolayer': [graphene.monolayer(),
                           graphene.hexagon_ac(1)],
    'graphene-monolayer-alt':
    [graphene.monolayer_alt(),
     pb.rectangle(1.6, 1.4)],
    'graphene-monolayer-4atom': [graphene.monolayer_4atom()],
    'graphene-monolayer-nn':
    [graphene.monolayer(2), pb.regular_polygon(6, 0.9)],
    'graphene-monolayer-periodic-1d': [
        graphene.monolayer(),
        pb.primitive(5, 5),
        pb.translational_symmetry(a1=True, a2=False)
    ],
    'graphene-monolayer-periodic-1d-alt': [
        graphene.monolayer_4atom(),
        pb.rectangle(1),
        pb.translational_symmetry(a1=False, a2=0.6)
    ],
    'graphene-monolayer-periodic-2d': [
        graphene.monolayer(),
        pb.primitive(a1=5, a2=5),
        pb.translational_symmetry(a1=1, a2=1)
    ],
    'graphene-monolayer-4atom-periodic-2d': [

예제 #5

파일: shape_symmetry_example.py 프로젝트: haibiao/pybinding

from math import pi

pb.pltutils.use_style()


def ring(inner_radius, outer_radius):
    """A simple ring shape"""
    def contains(x, y, z):
        r = np.sqrt(x**2 + y**2)
        return np.logical_and(inner_radius < r, r < outer_radius)

    return pb.FreeformShape(contains, width=[2 * outer_radius, 2 * outer_radius])


model = pb.Model(
    graphene.monolayer_4atom(),
    ring(inner_radius=1.4, outer_radius=2),  # length in nanometers
    pb.translational_symmetry(a1=3.8, a2=False)  # period in nanometers
)

plt.figure(figsize=pb.pltutils.cm2inch(20, 7))
model.system.plot()
plt.show()


# only solve for the 10 lowest energy eigenvalues
solver = pb.solver.arpack(model, k=10)
a = 3.8  # [nm] unit cell length
bands = solver.calc_bands(-pi/a, pi/a)
bands.plot(point_labels=['$-\pi / a$', '$\pi / a$'])
plt.show()

예제 #6

파일: test_system.py 프로젝트: haibiao/pybinding

import pytest

import pybinding as pb
from pybinding.repository import graphene

models = {
    'graphene-monolayer': [graphene.monolayer(), graphene.hexagon_ac(1)],
    'graphene-monolayer-alt': [graphene.monolayer_alt(), pb.rectangle(1.6, 1.4)],
    'graphene-monolayer-4atom': [graphene.monolayer_4atom()],
    'graphene-monolayer-nn': [graphene.monolayer(2), pb.regular_polygon(6, 0.9)],
    'graphene-monolayer-periodic-1d': [graphene.monolayer(), pb.primitive(5, 5),
                                       pb.translational_symmetry(a1=True, a2=False)],
    'graphene-monolayer-periodic-1d-alt': [graphene.monolayer_4atom(), pb.rectangle(1),
                                           pb.translational_symmetry(a1=False, a2=0.6)],
    'graphene-monolayer-periodic-2d': [graphene.monolayer(), pb.primitive(a1=5, a2=5),
                                       pb.translational_symmetry(a1=1, a2=1)],
    'graphene-monolayer-4atom-periodic-2d': [graphene.monolayer_4atom(), pb.rectangle(1),
                                             pb.translational_symmetry(a1=0.6, a2=0.6)],
    'graphene-bilayer': [graphene.bilayer(), graphene.hexagon_ac(0.6)],
}


@pytest.fixture(scope='module', ids=list(models.keys()), params=models.values())
def model(request):
    return pb.Model(*request.param)


def test_api():
    model = pb.Model(graphene.monolayer(), pb.primitive(2, 2))
    system = model.system

예제 #7

파일: test_lattice.py 프로젝트: Yukee/pybinding

import pytest

import pybinding as pb
from pybinding.repository import graphene

lattices = {
    'graphene-monolayer': graphene.monolayer(),
    'graphene-monolayer-alt': graphene.monolayer_alt(),
    'graphene-monolayer-4atom': graphene.monolayer_4atom(),
    'graphene-monolayer-nn': graphene.monolayer(2),
    'graphene-bilayer': graphene.bilayer(),
}


@pytest.fixture(scope='module', ids=list(lattices.keys()), params=lattices.values())
def lattice(request):
    return request.param


@pytest.fixture
def mock_lattice():
    a_cc, a, t = 1, 1.73, 1
    lat = pb.Lattice([a, 0], [0.5 * a, 0.866 * a])
    lat.add_sublattices(
        ['a', (0, -a_cc/2)],
        ['b', (0,  a_cc/2)]
    )
    lat.add_hoppings(
        [(0,  0), 'a', 'b', t],
        [(1, -1), 'a', 'b', t],
        [(0, -1), 'a', 'b', t]