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guanjihuan
2022-01-02 01:45:26 +08:00
parent 518d0ad09f
commit b9a4a4837d
4 changed files with 22 additions and 16 deletions
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5
API_reference.py
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@@ -68,8 +68,9 @@ green_ni_n = guan.green_function_ni_n(green_nn_n, h01, green_ni_n_minus)
green_ii_n = guan.green_function_ii_n(green_ii_n_minus, green_in_n_minus, h01, green_nn_n, green_ni_n_minus) green_ii_n = guan.green_function_ii_n(green_ii_n_minus, green_in_n_minus, h01, green_nn_n, green_ni_n_minus)
transfer = guan.transfer_matrix(fermi_energy, h00, h01) transfer = guan.transfer_matrix(fermi_energy, h00, h01)
right_lead_surface, left_lead_surface = guan.surface_green_function_of_lead(fermi_energy, h00, h01) right_lead_surface, left_lead_surface = guan.surface_green_function_of_lead(fermi_energy, h00, h01)
right_self_energy, left_self_energy = guan.self_energy_of_lead(fermi_energy, h00, h01) right_self_energy, left_self_energy, gamma_right, gamma_left = guan.self_energy_of_lead(fermi_energy, h00, h01)
right_self_energy, left_self_energy = self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR) right_self_energy, left_self_energy, gamma_right, gamma_left = self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR)
self_energy, gamma = guan.self_energy_of_lead_with_h_lead_to_center(fermi_energy, h00, h01, h_lead_to_center)
green, gamma_right, gamma_left = green_function_with_leads(fermi_energy, h00, h01, h_LC, h_CR, center_hamiltonian) green, gamma_right, gamma_left = green_function_with_leads(fermi_energy, h00, h01, h_LC, h_CR, center_hamiltonian)
# calculate density of states # Source code: https://py.guanjihuan.com/calculate_density_of_states # calculate density of states # Source code: https://py.guanjihuan.com/calculate_density_of_states

2
PyPI/setup.cfg
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@@ -1,7 +1,7 @@
[metadata] [metadata]
# replace with your username: # replace with your username:
name = guan name = guan
version = 0.0.39 version = 0.0.41
author = guanjihuan author = guanjihuan
author_email = guanjihuan@163.com author_email = guanjihuan@163.com
description = An open source python package description = An open source python package

19
PyPI/src/guan/calculate_Green_functions.py
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@@ -75,7 +75,9 @@ def self_energy_of_lead(fermi_energy, h00, h01):
right_lead_surface, left_lead_surface = surface_green_function_of_lead(fermi_energy, h00, h01) right_lead_surface, left_lead_surface = surface_green_function_of_lead(fermi_energy, h00, h01)
right_self_energy = np.dot(np.dot(h01, right_lead_surface), h01.transpose().conj()) right_self_energy = np.dot(np.dot(h01, right_lead_surface), h01.transpose().conj())
left_self_energy = np.dot(np.dot(h01.transpose().conj(), left_lead_surface), h01) left_self_energy = np.dot(np.dot(h01.transpose().conj(), left_lead_surface), h01)
return right_self_energy, left_self_energy gamma_right = (right_self_energy - right_self_energy.transpose().conj())*1j
gamma_left = (left_self_energy - left_self_energy.transpose().conj())*1j
return right_self_energy, left_self_energy, gamma_right, gamma_left
def self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR): def self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR):
h_LC = np.array(h_LC) h_LC = np.array(h_LC)
@@ -83,12 +85,19 @@ def self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR):
right_lead_surface, left_lead_surface = surface_green_function_of_lead(fermi_energy, h00, h01) right_lead_surface, left_lead_surface = surface_green_function_of_lead(fermi_energy, h00, h01)
right_self_energy = np.dot(np.dot(h_CR, right_lead_surface), h_CR.transpose().conj()) right_self_energy = np.dot(np.dot(h_CR, right_lead_surface), h_CR.transpose().conj())
left_self_energy = np.dot(np.dot(h_LC.transpose().conj(), left_lead_surface), h_LC) left_self_energy = np.dot(np.dot(h_LC.transpose().conj(), left_lead_surface), h_LC)
return right_self_energy, left_self_energy gamma_right = (right_self_energy - right_self_energy.transpose().conj())*1j
gamma_left = (left_self_energy - left_self_energy.transpose().conj())*1j
return right_self_energy, left_self_energy, gamma_right, gamma_left
def self_energy_of_lead_with_h_lead_to_center(fermi_energy, h00, h01, h_lead_to_center):
h_lead_to_center = np.array(h_lead_to_center)
right_lead_surface, left_lead_surface = surface_green_function_of_lead(fermi_energy, h00, h01)
self_energy = np.dot(np.dot(h_lead_to_center.transpose().conj(), right_lead_surface), h_lead_to_center)
gamma = (self_energy - self_energy.transpose().conj())*1j
return self_energy, gamma
def green_function_with_leads(fermi_energy, h00, h01, h_LC, h_CR, center_hamiltonian): def green_function_with_leads(fermi_energy, h00, h01, h_LC, h_CR, center_hamiltonian):
dim = np.array(center_hamiltonian).shape[0] dim = np.array(center_hamiltonian).shape[0]
right_self_energy, left_self_energy = self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR) right_self_energy, left_self_energy, gamma_right, gamma_left = self_energy_of_lead_with_h_LC_and_h_CR(fermi_energy, h00, h01, h_LC, h_CR)
green = np.linalg.inv(fermi_energy*np.identity(dim)-center_hamiltonian-left_self_energy-right_self_energy) green = np.linalg.inv(fermi_energy*np.identity(dim)-center_hamiltonian-left_self_energy-right_self_energy)
gamma_right = (right_self_energy - right_self_energy.transpose().conj())*1j
gamma_left = (left_self_energy - left_self_energy.transpose().conj())*1j
return green, gamma_right, gamma_left return green, gamma_right, gamma_left

12
PyPI/src/guan/calculate_conductance.py
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@@ -7,7 +7,7 @@ import copy
import guan import guan
def calculate_conductance(fermi_energy, h00, h01, length=100): def calculate_conductance(fermi_energy, h00, h01, length=100):
right_self_energy, left_self_energy = guan.self_energy_of_lead(fermi_energy, h00, h01) right_self_energy, left_self_energy, gamma_right, gamma_left = guan.self_energy_of_lead(fermi_energy, h00, h01)
for ix in range(length): for ix in range(length):
if ix == 0: if ix == 0:
green_nn_n = guan.green_function(fermi_energy, h00, broadening=0, self_energy=left_self_energy) green_nn_n = guan.green_function(fermi_energy, h00, broadening=0, self_energy=left_self_energy)
@@ -18,9 +18,7 @@ def calculate_conductance(fermi_energy, h00, h01, length=100):
else: else:
green_nn_n = guan.green_function_nn_n(fermi_energy, h00, h01, green_nn_n, broadening=0, self_energy=right_self_energy) green_nn_n = guan.green_function_nn_n(fermi_energy, h00, h01, green_nn_n, broadening=0, self_energy=right_self_energy)
green_0n_n = guan.green_function_in_n(green_0n_n, h01, green_nn_n) green_0n_n = guan.green_function_in_n(green_0n_n, h01, green_nn_n)
right_self_energy = (right_self_energy - right_self_energy.transpose().conj())*1j conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
left_self_energy = (left_self_energy - left_self_energy.transpose().conj())*1j
conductance = np.trace(np.dot(np.dot(np.dot(left_self_energy, green_0n_n), right_self_energy), green_0n_n.transpose().conj()))
return conductance return conductance
def calculate_conductance_with_fermi_energy_array(fermi_energy_array, h00, h01, length=100): def calculate_conductance_with_fermi_energy_array(fermi_energy_array, h00, h01, length=100):
@@ -33,7 +31,7 @@ def calculate_conductance_with_fermi_energy_array(fermi_energy_array, h00, h01,
return conductance_array return conductance_array
def calculate_conductance_with_disorder(fermi_energy, h00, h01, disorder_intensity=2.0, disorder_concentration=1.0, length=100): def calculate_conductance_with_disorder(fermi_energy, h00, h01, disorder_intensity=2.0, disorder_concentration=1.0, length=100):
right_self_energy, left_self_energy = guan.self_energy_of_lead(fermi_energy, h00, h01) right_self_energy, left_self_energy, gamma_right, gamma_left = guan.self_energy_of_lead(fermi_energy, h00, h01)
dim = np.array(h00).shape[0] dim = np.array(h00).shape[0]
for ix in range(length): for ix in range(length):
disorder = np.zeros((dim, dim)) disorder = np.zeros((dim, dim))
@@ -49,9 +47,7 @@ def calculate_conductance_with_disorder(fermi_energy, h00, h01, disorder_intensi
else: else:
green_nn_n = guan.green_function_nn_n(fermi_energy, h00+disorder, h01, green_nn_n, broadening=0, self_energy=right_self_energy) green_nn_n = guan.green_function_nn_n(fermi_energy, h00+disorder, h01, green_nn_n, broadening=0, self_energy=right_self_energy)
green_0n_n = guan.green_function_in_n(green_0n_n, h01, green_nn_n) green_0n_n = guan.green_function_in_n(green_0n_n, h01, green_nn_n)
right_self_energy = (right_self_energy - right_self_energy.transpose().conj())*1j conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
left_self_energy = (left_self_energy - left_self_energy.transpose().conj())*1j
conductance = np.trace(np.dot(np.dot(np.dot(left_self_energy, green_0n_n), right_self_energy), green_0n_n.transpose().conj()))
return conductance return conductance
def calculate_conductance_with_disorder_intensity_array(fermi_energy, h00, h01, disorder_intensity_array, disorder_concentration=1.0, length=100, calculation_times=1): def calculate_conductance_with_disorder_intensity_array(fermi_energy, h00, h01, disorder_intensity_array, disorder_concentration=1.0, length=100, calculation_times=1):