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0.0.94

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guanjihuan 2022-06-24 17:06:59 +08:00
parent 6967974d3c
commit baf1fac3aa
2 changed files with 48 additions and 30 deletions
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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 = 0.0.93 version = 0.0.94
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

76
PyPI/src/guan/__init__.py
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@ -2,7 +2,7 @@
# With this package, you can calculate band structures, density of states, quantum transport and topological invariant of tight-binding models by invoking the functions you need. Other frequently used functions are also integrated in this package, such as file reading/writing, figure plotting, data processing. # With this package, you can calculate band structures, density of states, quantum transport and topological invariant of tight-binding models by invoking the functions you need. Other frequently used functions are also integrated in this package, such as file reading/writing, figure plotting, data processing.
# The current version is guan-0.0.93, updated on June 13, 2022. # The current version is guan-0.0.94, updated on June 24, 2022.
# Installation: pip install --upgrade guan # Installation: pip install --upgrade guan
@ -253,6 +253,8 @@ k_right, k_left, velocity_right, velocity_left, f_right, f_left, u_right, u_left
transmission_matrix, reflection_matrix, k_right, k_left, velocity_right, velocity_left, ind_right_active = guan.calculate_scattering_matrix(fermi_energy, h00, h01, length=100) transmission_matrix, reflection_matrix, k_right, k_left, velocity_right, velocity_left, ind_right_active = guan.calculate_scattering_matrix(fermi_energy, h00, h01, length=100)
number_of_active_channels, number_of_evanescent_channels, k_of_right_moving_active_channels, k_of_left_moving_active_channels, velocity_of_right_moving_active_channels, velocity_of_left_moving_active_channels, transmission_matrix_for_active_channels, reflection_matrix_for_active_channels, total_transmission_of_channels, total_conductance, total_reflection_of_channels, sum_of_transmission_and_reflection_of_channels = guan.information_of_scattering_matrix(fermi_energy, h00, h01, length=100)
guan.print_or_write_scattering_matrix(fermi_energy, h00, h01, length=100, print_show=1, write_file=0, filename='a', format='txt') guan.print_or_write_scattering_matrix(fermi_energy, h00, h01, length=100, print_show=1, write_file=0, filename='a', format='txt')
@ -1667,53 +1669,69 @@ def calculate_scattering_matrix(fermi_energy, h00, h01, length=100):
print('Error Alert: scattering matrix is not normalized!') print('Error Alert: scattering matrix is not normalized!')
return transmission_matrix, reflection_matrix, k_right, k_left, velocity_right, velocity_left, ind_right_active return transmission_matrix, reflection_matrix, k_right, k_left, velocity_right, velocity_left, ind_right_active
def print_or_write_scattering_matrix(fermi_energy, h00, h01, length=100, print_show=1, write_file=0, filename='a', format='txt'): def information_of_scattering_matrix(fermi_energy, h00, h01, length=100):
if np.array(h00).shape==(): if np.array(h00).shape==():
dim = 1 dim = 1
else: else:
dim = np.array(h00).shape[0] dim = np.array(h00).shape[0]
transmission_matrix, reflection_matrix, k_right, k_left, velocity_right, velocity_left, ind_right_active = guan.calculate_scattering_matrix(fermi_energy, h00, h01, length) transmission_matrix, reflection_matrix, k_right, k_left, velocity_right, velocity_left, ind_right_active = guan.calculate_scattering_matrix(fermi_energy, h00, h01, length)
number_of_active_channels = ind_right_active
number_of_evanescent_channels = dim-ind_right_active
k_of_right_moving_active_channels = np.real(k_right[0:ind_right_active])
k_of_left_moving_active_channels = np.real(k_left[0:ind_right_active])
velocity_of_right_moving_active_channels = np.real(velocity_right[0:ind_right_active])
velocity_of_left_moving_active_channels = np.real(velocity_left[0:ind_right_active])
transmission_matrix_for_active_channels = np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active]))
reflection_matrix_for_active_channels = np.square(np.abs(reflection_matrix[0:ind_right_active, 0:ind_right_active]))
total_transmission_of_channels = np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active])), axis=0)
total_conductance = np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active])))
total_reflection_of_channels = np.sum(np.square(np.abs(reflection_matrix[0:ind_right_active, 0:ind_right_active])), axis=0)
sum_of_transmission_and_reflection_of_channels = np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active])), axis=0) + np.sum(np.square(np.abs(reflection_matrix[0:ind_right_active, 0:ind_right_active])), axis=0)
return number_of_active_channels, number_of_evanescent_channels, k_of_right_moving_active_channels, k_of_left_moving_active_channels, velocity_of_right_moving_active_channels, velocity_of_left_moving_active_channels, transmission_matrix_for_active_channels, reflection_matrix_for_active_channels, total_transmission_of_channels, total_conductance, total_reflection_of_channels, sum_of_transmission_and_reflection_of_channels
def print_or_write_scattering_matrix(fermi_energy, h00, h01, length=100, print_show=1, write_file=0, filename='a', format='txt'):
number_of_active_channels, number_of_evanescent_channels, k_of_right_moving_active_channels, k_of_left_moving_active_channels, velocity_of_right_moving_active_channels, velocity_of_left_moving_active_channels, transmission_matrix_for_active_channels, reflection_matrix_for_active_channels, total_transmission_of_channels, total_conductance, total_reflection_of_channels, sum_of_transmission_and_reflection_of_channels = guan.information_of_scattering_matrix(fermi_energy, h00, h01, length)
if print_show == 1: if print_show == 1:
print('\nActive channel (left or right) = ', ind_right_active) print('\nActive channel (left or right) = ', number_of_active_channels)
print('Evanescent channel (left or right) = ', dim-ind_right_active, '\n') print('Evanescent channel (left or right) = ', number_of_evanescent_channels, '\n')
print('K of right-moving active channels:\n', np.real(k_right[0:ind_right_active])) print('K of right-moving active channels:\n', k_of_right_moving_active_channels)
print('K of left-moving active channels:\n', np.real(k_left[0:ind_right_active]), '\n') print('K of left-moving active channels:\n', k_of_left_moving_active_channels, '\n')
print('Velocity of right-moving active channels:\n', np.real(velocity_right[0:ind_right_active])) print('Velocity of right-moving active channels:\n', velocity_of_right_moving_active_channels)
print('Velocity of left-moving active channels:\n', np.real(velocity_left[0:ind_right_active]), '\n') print('Velocity of left-moving active channels:\n', velocity_of_left_moving_active_channels, '\n')
print('Transmission matrix:\n', np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active]))) print('Transmission matrix:\n', transmission_matrix_for_active_channels)
print('Reflection matrix:\n', np.square(np.abs(reflection_matrix[0:ind_right_active, 0:ind_right_active])), '\n') print('Reflection matrix:\n', reflection_matrix_for_active_channels, '\n')
print('Total transmission of channels:\n', np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active])), axis=0)) print('Total transmission of channels:\n', total_transmission_of_channels)
print('Total reflection of channels:\n',np.sum(np.square(np.abs(reflection_matrix[0:ind_right_active, 0:ind_right_active])), axis=0)) print('Total conductance = ', total_conductance, '\n')
print('Sum of transmission and reflection of channels:\n', np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active])), axis=0) + np.sum(np.square(np.abs(reflection_matrix[0:ind_right_active, 0:ind_right_active])), axis=0)) print('Total reflection of channels:\n', total_reflection_of_channels)
print('Total conductance = ', np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active]))), '\n') print('Sum of transmission and reflection of channels:\n', sum_of_transmission_and_reflection_of_channels, '\n')
if write_file == 1: if write_file == 1:
with open(filename+'.'+format, 'w') as f: with open(filename+'.'+format, 'w') as f:
f.write('Active channel (left or right) = ' + str(ind_right_active) + '\n') f.write('Active channel (left or right) = ' + str(number_of_active_channels) + '\n')
f.write('Evanescent channel (left or right) = ' + str(dim - ind_right_active) + '\n\n') f.write('Evanescent channel (left or right) = ' + str(number_of_evanescent_channels) + '\n\n')
f.write('Channel K Velocity\n') f.write('Channel K Velocity\n')
for ind0 in range(ind_right_active): for ind0 in range(number_of_active_channels):
f.write(' '+str(ind0 + 1) + ' | '+str(np.real(k_right[ind0]))+' ' + str(np.real(velocity_right[ind0]))+'\n') f.write(' '+str(ind0 + 1) + ' | '+str(k_of_right_moving_active_channels[ind0])+' ' + str(velocity_of_right_moving_active_channels[ind0])+'\n')
f.write('\n') f.write('\n')
for ind0 in range(ind_right_active): for ind0 in range(number_of_active_channels):
f.write(' -' + str(ind0 + 1) + ' | ' + str(np.real(k_left[ind0])) + ' ' + str(np.real(velocity_left[ind0])) + '\n') f.write(' -' + str(ind0 + 1) + ' | ' + str(k_of_left_moving_active_channels[ind0]) + ' ' + str(velocity_of_left_moving_active_channels[ind0]) + '\n')
f.write('\nScattering matrix:\n ') f.write('\nScattering matrix:\n ')
for ind0 in range(ind_right_active): for ind0 in range(number_of_active_channels):
f.write(str(ind0+1)+' ') f.write(str(ind0+1)+' ')
f.write('\n') f.write('\n')
for ind1 in range(ind_right_active): for ind1 in range(number_of_active_channels):
f.write(' '+str(ind1+1)+' ') f.write(' '+str(ind1+1)+' ')
for ind2 in range(ind_right_active): for ind2 in range(number_of_active_channels):
f.write('%f' % np.square(np.abs(transmission_matrix[ind1, ind2]))+' ') f.write('%f' % transmission_matrix_for_active_channels[ind1, ind2]+' ')
f.write('\n') f.write('\n')
f.write('\n') f.write('\n')
for ind1 in range(ind_right_active): for ind1 in range(number_of_active_channels):
f.write(' -'+str(ind1+1)+' ') f.write(' -'+str(ind1+1)+' ')
for ind2 in range(ind_right_active): for ind2 in range(number_of_active_channels):
f.write('%f' % np.square(np.abs(reflection_matrix[ind1, ind2]))+' ') f.write('%f' % reflection_matrix_for_active_channels[ind1, ind2]+' ')
f.write('\n') f.write('\n')
f.write('\n') f.write('\n')
f.write('Total transmission of channels:\n'+str(np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active])), axis=0))+'\n') f.write('Total transmission of channels:\n'+str(total_transmission_of_channels)+'\n')
f.write('Total conductance = '+str(np.sum(np.square(np.abs(transmission_matrix[0:ind_right_active, 0:ind_right_active]))))+'\n') f.write('Total conductance = '+str(total_conductance)+'\n')