Atom("C", array([a * sqrt(3) / 2.0, a / 2.0, 0.0])),
Atom("C", array([a * sqrt(3) / 2.0, 3 * a / 2.0, 0.0])),
Atom("C", array([0.0, 2 * a, 0.0])),
]
four_atoms_cell = deepcopy(system.atoms)
shift_r = array([0.0, 3.0 * a, 0.0])
for i in range(1, n):
for atom in four_atoms_cell:
new_atom = deepcopy(atom)
new_atom.r = new_atom.r + i * shift_r
system.atoms.append(new_atom)
system.spin_multiplier = 1
system.k_points = [array([-pi / sqrt(3) / a, 0.0, 0.0]), array([0.0, 0.0, 0.0]), array([pi / sqrt(3) / a, 0, 0])]
system.make_k_mesh(150)
system.parameters = {
"C": {"ep": 1.2057, "ed": 24.1657, "lambda": 0.001},
"CC": {"Vppp": -3.26, "Vpps": 0.0, "Vpds": 0.0, "Vpdp": 2.4, "Vdds": 0.0, "Vddp": 3.6, "Vddd": -7.4},
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ["pz"] # ,'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2']
system.just_do_main_magic()
lst = system.find_indeces_for_ldos(atom_idx=0)
print lst
plt = Plotter(system.name)
plt.plot_energy_bands_from_file()
doser = LDOSCalculator(1, system.name, 200, 0, indeces_list=lst)
doser.f()
array([0., a / sqrt(3), 0.])),
Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
array([0., 2 * a / sqrt(3), 0.]))])
system.atoms = atoms_lst
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(32)
system.parameters = {
'C': {
'es': 0,
'ep': 7.4,
},
'CC': {
'Vsss': -3.8,
'Vsps': 4.44,
'Vppp': -1.325,
'Vpps': 4.9
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['pz']
system.just_do_main_magic()
tk = time.time()
t = (tk - tp) / 39
ts.append(t)
print ns_sq
print ts
plt.plot(ns_sq, ts)
system.parameters = {
'S': {
'es': 7.6595,
'ep': -2.1537,
'ed': 8.7689,
'lambda': 0.2129,
},
'Mo': {
'es': 5.5994,
'ep': 6.7128,
'ed': 2.6429,
'lambda': 1.0675,
},
'SMo': {
'Vsss': -0.0917,
'Vsps': 0.6656,
'Vpps': 1.4008,
'Vppp': -0.4812,
'Vsds': 0.2177,
'Vpds': -2.8732,
'Vpdp': 0.7739,
'Vdds': -3.1425,
'Vddp': 2.4975,
'Vddd': -0.3703,
},
'MoS': {
'Vsss': -0.0917,
'Vsps': -1.6515,
'Vpps': 1.4008,
'Vppp': -0.4812,
'Vsds': -1.0654,
'Vpds': 2.1898,
'Vpdp': -1.9408,
'Vdds': -3.1425,
'Vddp': 2.4975,
'Vddd': -0.3703,
},
'SS': {
'Vsss': 0.3093,
'Vsps': - 0.9210,
'Vpps': 0.7132,
'Vppp': - 0.1920,
'Vsds': - 0.2016,
'Vpds': - 0.5204,
'Vpdp': - 0.1203,
'Vdds': 0.8347,
'Vddp': 0.7434,
'Vddd': -0.1919,
},
'MoMo': {
'Vsss': 0.1768,
'Vsps': 1.0910,
'Vpps': - 0.3842,
'Vppp': 0.5203,
'Vsds': - 0.5635,
'Vpds': -0.2316,
'Vpdp': 0.0582,
'Vdds': 0.3602,
'Vddp': 0.0432,
'Vddd': 0.1108,
}
}
# system.atoms.append(Atom('C', array([0., 0., 0.]) + n * shift_r))
# system.atoms.append(Atom('C', array([0., 2 * a, 0.]) + n * shift_r))
system.spin_multiplier = 2
system.k_points = [array([0., - pi / 3 / a, 0.]),
array([0., 0., 0.]),
array([0., pi / 3 / a, 0]),
]
system.make_k_mesh(150)
system.parameters = {
'C': {
'ep': 1.2057,
'ed': 24.1657,
'lambda': 0.001
},
'CC': {
'Vppp': -3.26,
'Vpps': 0.0,
'Vpds': 0.0,
'Vpdp': 2.4,
'Vdds': 0.0,
'Vddp': 3.6,
'Vddd': -7.4
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['pz'] # , 'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2']
system.just_do_main_magic()
plt = Plotter(system.name)
system.atoms = [Atom('C', array([d, 0., 0.])),
Atom('C', array([2 * d, 0., 0.])),
]
system.spin_multiplier = 2
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': {
'es': -8.7,
'ep': 0.0,
'lambda': 0.001,
},
'CC': {
'Vsss': - 6.7,
'Vsps': 5.5,
'Vpps': 5.1,
'Vppp': -3.1,
}
}
system.s_parameters = {
'C': {
'es': 1.,
'ep': 1.,
'lambda': 0.,
},
'CC': {
'Vsss': 0.2,
j * system.vectors[1] / N +
k * system.vectors[2] / N +
a / 4. * array([1., 1., 1.]))])
system.atoms = list_of_atoms
system.k_points = [array([pi / a, pi / a, pi / a]),
array([0., 0., 0.]),
array([0., 2 * pi / a, 0.]),
array([pi / 2 / a, 2 * pi / a, pi / 2 / a]),
array([0., 0., 0.]), ]
system.make_k_mesh(20)
system.parameters = {
'C': {
'es': 0,
'ep': 7.4,
},
'CC': {
'Vsss': -3.8,
'Vsps': 4.44,#10.25 * sqrt(3) / 4.,
'Vppp': -1.325,
'Vpps': 4.9
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['s', 'px', 'py', 'pz']
system.just_do_main_magic()
plt = Plotter(system.name)
# plt.plot_energy_bands_from_file()
tk = time.time()
t = tk - tp
print 'T ' + str(N) + ' = ' + str(t)
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()
for i in range(n):
dx = j * sqrt(3) * a
dy = 3. * a * i
dr = array([dx, dy, 0.])
system.atoms += [
Atom('C', dr + array([0., 0., 0.])),
Atom('C', dr + array([a * sqrt(3) / 2., a / 2., 0.])),
Atom('C', dr + array([a * sqrt(3) / 2., 3 * a / 2., 0.])),
Atom('C', dr + array([0., 2 * a, 0.])),
]
system.spin_multiplier = 1
system.k_mesh = [array([0., 0., 0.]), ]
system.parameters = {
'C': {
'ep': 0.,
},
'CC': {
'Vppp': -3.26,
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['pz'] # ,'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2']
system.just_do_main_magic()
with open(os.path.join(os.path.abspath('./outputs/'), system.name,
'energies'), 'r') as data:
txt = data.read().strip().split(' ')
energies = map(float, txt)
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,
system.atoms = [Atom('C', array([0., a / sqrt(3), 0.])),
Atom('C', array([0., 2 * a / sqrt(3), 0.])),
]
system.num_of_bands = 4
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(100)
system.parameters = {
'C': {
'es': 8.370,
'ep': 0.0,
},
'CC': {
'Vsss': -5.729,
'Vsps': 5.618,
'Vppp': 6.050,
'Vpps': -3.070
}
}
system.s_parameters = {
'C': {
'es': 1.,
'ep': 1.,
'ed': 1.,
'lambda': 0,
},
'CC': {
'Vsss': 0.102,
'Vsps': - 0.171,
