0.1.97

PyPI/setup.cfg

@@ -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

PyPI/src/guan.egg-info/PKG-INFO

@@ -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

PyPI/src/guan/Green_functions.py

@@ -49,6 +49,10 @@ def transfer_matrix(fermi_energy, h00, h01):
     else:
         dim = np.array(h00).shape[0]
     transfer = np.zeros((2*dim, 2*dim), dtype=complex)
+    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)

PyPI/src/guan/data_processing.py

@@ -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])

PyPI/src/guan/quantum_transport.py

@@ -16,6 +16,10 @@ 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)
+    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
 
@@ -53,6 +57,9 @@ 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)
+    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
 
@@ -79,6 +86,9 @@ 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)
+        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
@@ -104,6 +114,9 @@ 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)
+    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
 
@@ -127,6 +140,9 @@ 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)
+    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
 
@@ -151,6 +167,9 @@ 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)
+    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
 
@@ -175,6 +194,9 @@ 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)
+    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