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0.1.97

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guanjihuan 2024-05-07 22:24:07 +08:00
parent 194b90a0d8
commit 9b7540e445
5 changed files with 43 additions and 11 deletions
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2
PyPI/setup.cfg
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@ -1,7 +1,7 @@
[metadata]
# replace with your username:
name = guan
version = 0.1.96
version = 0.1.97
author = guanjihuan
author_email = guanjihuan@163.com
description = An open source python package

2
PyPI/src/guan.egg-info/PKG-INFO
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@ -1,6 +1,6 @@
Metadata-Version: 2.1
Name: guan
Version: 0.1.96
Version: 0.1.97
Summary: An open source python package
Home-page: https://py.guanjihuan.com
Author: guanjihuan

8
PyPI/src/guan/Green_functions.py
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@ -49,8 +49,12 @@ def transfer_matrix(fermi_energy, h00, h01):
else:
dim = np.array(h00).shape[0]
transfer = np.zeros((2*dim, 2*dim), dtype=complex)
transfer[0:dim, 0:dim] = np.dot(np.linalg.inv(h01), fermi_energy*np.identity(dim)-h00)
transfer[0:dim, dim:2*dim] = np.dot(-1*np.linalg.inv(h01), h01.transpose().conj())
if dim == 1:
transfer[0:dim, 0:dim] = np.dot(1/h01, fermi_energy*np.identity(dim)-h00)
transfer[0:dim, dim:2*dim] = np.dot(-1/h01, h01.transpose().conj())
else:
transfer[0:dim, 0:dim] = np.dot(np.linalg.inv(h01), fermi_energy*np.identity(dim)-h00)
transfer[0:dim, dim:2*dim] = np.dot(-1*np.linalg.inv(h01), h01.transpose().conj())
transfer[dim:2*dim, 0:dim] = np.identity(dim)
transfer[dim:2*dim, dim:2*dim] = 0
return transfer

6
PyPI/src/guan/data_processing.py
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@ -15,6 +15,12 @@ def preprocess_for_parallel_calculations(parameter_array_all, task_num=1, task_i
parameter_array = parameter_array_all[task_index*num_parameter:num_all]
return parameter_array
# 判断一个数是否接近于整数
def close_to_integer(value, abs_tol=1e-3):
import math
result = math.isclose(value, round(value), abs_tol=abs_tol)
return result
# 根据子数组的第index个元素对子数组进行排序（index从0开始）
def sort_array_by_index_element(original_array, index):
sorted_array = sorted(original_array, key=lambda x: x[index])

36
PyPI/src/guan/quantum_transport.py
View File

@ -16,7 +16,11 @@ def calculate_conductance(fermi_energy, h00, h01, length=100):
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
dim = np.array(h00).shape[0]
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
return conductance
# 计算不同费米能下的电导
@ -53,7 +57,10 @@ def calculate_conductance_with_barrier(fermi_energy, h00, h01, length=100, barri
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
return conductance
# 计算在无序散射下的电导
@ -79,7 +86,10 @@ def calculate_conductance_with_disorder(fermi_energy, h00, h01, disorder_intensi
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
conductance_averaged += conductance
conductance_averaged = conductance_averaged/calculation_times
return conductance_averaged
@ -104,7 +114,10 @@ def calculate_conductance_with_disorder_array(fermi_energy, h00, h01, disorder_a
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
return conductance
# 计算在无序垂直切片的散射下的电导
@ -127,7 +140,10 @@ def calculate_conductance_with_slice_disorder(fermi_energy, h00, h01, disorder_i
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
return conductance
# 计算在无序水平切片的散射下的电导
@ -151,7 +167,10 @@ def calculate_conductance_with_disorder_inside_unit_cell_which_keeps_translation
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
return conductance
# 计算在随机空位的散射下的电导
@ -175,7 +194,10 @@ def calculate_conductance_with_random_vacancy(fermi_energy, h00, h01, vacancy_co
else:
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)
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
if dim == 1:
conductance = np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())
else:
conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj()))
return conductance
# 计算在不同无序散射强度下的电导