From b9a4a4837dfc52d1a288a4be1a200ae270c8175e Mon Sep 17 00:00:00 2001 From: guanjihuan Date: Sun, 2 Jan 2022 01:45:26 +0800 Subject: [PATCH] 41 gamma --- API_reference.py | 5 +++-- PyPI/setup.cfg | 2 +- PyPI/src/guan/calculate_Green_functions.py | 19 ++++++++++++++----- PyPI/src/guan/calculate_conductance.py | 12 ++++-------- 4 files changed, 22 insertions(+), 16 deletions(-) diff --git a/API_reference.py b/API_reference.py index 29fce1c..625b8bb 100644 --- a/API_reference.py +++ b/API_reference.py @@ -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) 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_self_energy, left_self_energy = 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 = guan.self_energy_of_lead(fermi_energy, h00, h01) +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) # calculate density of states # Source code: https://py.guanjihuan.com/calculate_density_of_states diff --git a/PyPI/setup.cfg b/PyPI/setup.cfg index d40984b..d2b29a3 100644 --- a/PyPI/setup.cfg +++ b/PyPI/setup.cfg @@ -1,7 +1,7 @@ [metadata] # replace with your username: name = guan -version = 0.0.39 +version = 0.0.41 author = guanjihuan author_email = guanjihuan@163.com description = An open source python package diff --git a/PyPI/src/guan/calculate_Green_functions.py b/PyPI/src/guan/calculate_Green_functions.py index cbab0ae..6d38d29 100644 --- a/PyPI/src/guan/calculate_Green_functions.py +++ b/PyPI/src/guan/calculate_Green_functions.py @@ -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_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 + 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): 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_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 + 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): 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) - 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 \ No newline at end of file diff --git a/PyPI/src/guan/calculate_conductance.py b/PyPI/src/guan/calculate_conductance.py index 2ff75c6..c1a6d5e 100644 --- a/PyPI/src/guan/calculate_conductance.py +++ b/PyPI/src/guan/calculate_conductance.py @@ -7,7 +7,7 @@ import copy import guan 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): if ix == 0: 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: 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) - right_self_energy = (right_self_energy - right_self_energy.transpose().conj())*1j - 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())) + conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())) return conductance 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 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] for ix in range(length): disorder = np.zeros((dim, dim)) @@ -49,9 +47,7 @@ def calculate_conductance_with_disorder(fermi_energy, h00, h01, disorder_intensi 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_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 - 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())) + conductance = np.trace(np.dot(np.dot(np.dot(gamma_left, green_0n_n), gamma_right), green_0n_n.transpose().conj())) 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):