guan-0.0.29

PyPI/src/guan/calculate_Green_functions.py

@@ -32,4 +32,63 @@ def green_function_ni_n(green_nn_n, h01, green_ni_n_minus):
 
 def green_function_ii_n(green_ii_n_minus, green_in_n_minus, h01, green_nn_n, green_ni_n_minus):
     green_ii_n = green_ii_n_minus+np.dot(np.dot(np.dot(np.dot(green_in_n_minus, h01), green_nn_n), h01.transpose().conj()),green_ni_n_minus)
-    return green_ii_n
+    return green_ii_n
+
+def transfer_matrix(fermi_energy, h00, h01):
+    h01 = np.array(h01)
+    if np.array(h00).shape==():
+        dim = 1
+    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())
+    transfer[dim:2*dim, 0:dim] = np.identity(dim)
+    transfer[dim:2*dim, dim:2*dim] = 0
+    return transfer
+
+def surface_green_function_of_lead(fermi_energy, h00, h01):
+    h01 = np.array(h01)
+    if np.array(h00).shape==():
+        dim = 1
+    else:
+        dim = np.array(h00).shape[0]
+    fermi_energy = fermi_energy+1e-9*1j
+    transfer = transfer_matrix(fermi_energy, h00, h01)
+    eigenvalue, eigenvector = np.linalg.eig(transfer)
+    ind = np.argsort(np.abs(eigenvalue))
+    temp = np.zeros((2*dim, 2*dim), dtype=complex)
+    i0 = 0
+    for ind0 in ind:
+        temp[:, i0] = eigenvector[:, ind0]
+        i0 += 1
+    s1 = temp[dim:2*dim, 0:dim]
+    s2 = temp[0:dim, 0:dim]
+    s3 = temp[dim:2*dim, dim:2*dim]
+    s4 = temp[0:dim, dim:2*dim]
+    right_lead_surface = np.linalg.inv(fermi_energy*np.identity(dim)-h00-np.dot(np.dot(h01, s2), np.linalg.inv(s1)))
+    left_lead_surface = np.linalg.inv(fermi_energy*np.identity(dim)-h00-np.dot(np.dot(h01.transpose().conj(), s3), np.linalg.inv(s4)))
+    return right_lead_surface, left_lead_surface
+
+def self_energy_of_lead(fermi_energy, h00, h01):
+    h01 = np.array(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())
+    left_self_energy = np.dot(np.dot(h01.transpose().conj(), left_lead_surface), h01)
+    return right_self_energy, left_self_energy
+
+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_CR = np.array(h_CR)
+    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())
+    left_self_energy = np.dot(np.dot(h_LC.transpose().conj(), left_lead_surface), h_LC)
+    return right_self_energy, left_self_energy
+
+def green_function_with_leads(fermi_energy, h00, h01, h_LC, h_CR, center_hamiltonian):
+    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)
+    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

PyPI/src/guan/calculate_band_structures_and_wave_functions.py

@@ -11,8 +11,7 @@ def calculate_eigenvalue(hamiltonian):
     if np.array(hamiltonian).shape==():
         eigenvalue = np.real(hamiltonian)
     else:
-        eigenvalue, eigenvector = np.linalg.eig(hamiltonian)
-        eigenvalue = np.sort(np.real(eigenvalue))
+        eigenvalue, eigenvector = np.linalg.eigh(hamiltonian)
     return eigenvalue
 
 def calculate_eigenvalue_with_one_parameter(x_array, hamiltonian_function):
@@ -64,8 +63,7 @@ def calculate_eigenvalue_with_two_parameters(x_array, y_array, hamiltonian_funct
 ## calculate wave functions
 
 def calculate_eigenvector(hamiltonian):
-    eigenvalue, eigenvector = np.linalg.eig(hamiltonian) 
-    eigenvector = eigenvector[:, np.argsort(np.real(eigenvalue))] 
+    eigenvalue, eigenvector = np.linalg.eigh(hamiltonian) 
     return eigenvector
 
 ## find vector with the same gauge

PyPI/src/guan/calculate_conductance.py

@@ -6,49 +6,6 @@ import numpy as np
 import copy
 from .calculate_Green_functions import *
 
-def transfer_matrix(fermi_energy, h00, h01):
-    h01 = np.array(h01)
-    if np.array(h00).shape==():
-        dim = 1
-    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())
-    transfer[dim:2*dim, 0:dim] = np.identity(dim)
-    transfer[dim:2*dim, dim:2*dim] = 0
-    return transfer
-
-def surface_green_function_of_lead(fermi_energy, h00, h01):
-    h01 = np.array(h01)
-    if np.array(h00).shape==():
-        dim = 1
-    else:
-        dim = np.array(h00).shape[0]
-    fermi_energy = fermi_energy+1e-9*1j
-    transfer = transfer_matrix(fermi_energy, h00, h01)
-    eigenvalue, eigenvector = np.linalg.eig(transfer)
-    ind = np.argsort(np.abs(eigenvalue))
-    temp = np.zeros((2*dim, 2*dim), dtype=complex)
-    i0 = 0
-    for ind0 in ind:
-        temp[:, i0] = eigenvector[:, ind0]
-        i0 += 1
-    s1 = temp[dim:2*dim, 0:dim]
-    s2 = temp[0:dim, 0:dim]
-    s3 = temp[dim:2*dim, dim:2*dim]
-    s4 = temp[0:dim, dim:2*dim]
-    right_lead_surface = np.linalg.inv(fermi_energy*np.identity(dim)-h00-np.dot(np.dot(h01, s2), np.linalg.inv(s1)))
-    left_lead_surface = np.linalg.inv(fermi_energy*np.identity(dim)-h00-np.dot(np.dot(h01.transpose().conj(), s3), np.linalg.inv(s4)))
-    return right_lead_surface, left_lead_surface
-
-def self_energy_of_lead(fermi_energy, h00, h01):
-    h01 = np.array(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())
-    left_self_energy = np.dot(np.dot(h01.transpose().conj(), left_lead_surface), h01)
-    return right_self_energy, left_self_energy
-
 def calculate_conductance(fermi_energy, h00, h01, length=100):
     right_self_energy, left_self_energy = self_energy_of_lead(fermi_energy, h00, h01)
     for ix in range(length):

PyPI/src/guan/calculate_scattering_matrix.py

@@ -5,8 +5,6 @@
 import numpy as np
 import copy
 from .calculate_Green_functions import *
-from .calculate_conductance import *
-
 
 def if_active_channel(k_of_channel):
     if np.abs(np.imag(k_of_channel))<1e-6: