version 0.0.6

API_reference.md

@@ -25,6 +25,14 @@ sigma_zx = guan.sigma_zx()
 sigma_zy = guan.sigma_zy()
 sigma_zz = guan.sigma_zz()
 
+# calculate reciprocal lattice vectors
+b1 = guan.calculate_one_dimensional_reciprocal_lattice_vector(a1)
+b1, b2 = guan.calculate_two_dimensional_reciprocal_lattice_vectors(a1, a2)
+b1, b2, b3 = guan.calculate_three_dimensional_reciprocal_lattice_vectors(a1, a2, a3)
+b1 = guan.calculate_one_dimensional_reciprocal_lattice_vector_with_sympy(a1)
+b1, b2 = guan.calculate_two_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2)
+b1, b2, b3 = guan.calculate_three_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2, a3)
+
 # Fourier transform
 hamiltonian = guan.one_dimensional_fourier_transform(k, unit_cell, hopping)
 hamiltonian = guan.two_dimensional_fourier_transform_for_square_lattice(k1, k2, unit_cell, hopping_1, hopping_2)

PyPI/setup.cfg

@@ -1,7 +1,7 @@
 [metadata]
 # replace with your username:
 name = guan
-version = 0.0.4
+version = 0.0.6
 author = guanjihuan
 author_email = guanjihuan@163.com
 description = An open source python package

PyPI/src/guan/__init__.py

@@ -2,6 +2,7 @@
 
 from .test import *
 from .basic_functions import *
+from .calculate_reciprocal_lattice_vectors import *
 from .Fourier_transform import *
 from .Hamiltonian_of_finite_size import *
 from .Hamiltonian_of_models_in_the_reciprocal_space import *

PyPI/src/guan/calculate_reciprocal_lattice_vectors.py

@@ -0,0 +1,55 @@
+# calculate reciprocal lattice vectors
+
+import numpy as np
+import sympy
+from math import *
+
+def calculate_one_dimensional_reciprocal_lattice_vector(a1):
+    b1 = 2*pi/a1
+    return b1
+
+def calculate_two_dimensional_reciprocal_lattice_vectors(a1, a2):
+    a1 = np.array(a1)
+    a2 = np.array(a2)
+    a1 = np.append(a1, 0)
+    a2 = np.append(a2, 0)
+    a3 = np.array([0, 0, 1])
+    b1 = 2*pi*np.cross(a2, a3)/np.dot(a1, np.cross(a2, a3))
+    b2 = 2*pi*np.cross(a3, a1)/np.dot(a1, np.cross(a2, a3))
+    b1 = np.delete(b1, 2)
+    b2 = np.delete(b2, 2)
+    return b1, b2
+
+def calculate_three_dimensional_reciprocal_lattice_vectors(a1, a2, a3):
+    a1 = np.array(a1)
+    a2 = np.array(a2)
+    a3 = np.array(a3)
+    b1 = 2*pi*np.cross(a2, a3)/np.dot(a1, np.cross(a2, a3))
+    b2 = 2*pi*np.cross(a3, a1)/np.dot(a1, np.cross(a2, a3))
+    b3 = 2*pi*np.cross(a1, a2)/np.dot(a1, np.cross(a2, a3))
+    return b1, b2, b3
+
+def calculate_one_dimensional_reciprocal_lattice_vector_with_sympy(a1):
+    b1 = 2*sympy.pi/a1
+    return b1
+
+def calculate_two_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2):
+    a1 = sympy.Matrix(1, 3, [a1[0], a1[1], 0])
+    a2 = sympy.Matrix(1, 3, [a2[0], a2[1], 0])
+    a3 = sympy.Matrix(1, 3, [0, 0, 1])
+    cross_a2_a3 = a2.cross(a3)
+    cross_a3_a1 = a3.cross(a1)
+    b1 = 2*sympy.pi*cross_a2_a3/a1.dot(cross_a2_a3)
+    b2 = 2*sympy.pi*cross_a3_a1/a1.dot(cross_a2_a3)
+    b1 = sympy.Matrix(1, 2, [b1[0], b1[1]])
+    b2 = sympy.Matrix(1, 2, [b2[0], b2[1]])
+    return b1, b2
+
+def calculate_three_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2, a3):
+    cross_a2_a3 = a2.cross(a3)
+    cross_a3_a1 = a3.cross(a1)
+    cross_a1_a2 = a1.cross(a2)
+    b1 = 2*sympy.pi*cross_a2_a3/a1.dot(cross_a2_a3)
+    b2 = 2*sympy.pi*cross_a3_a1/a1.dot(cross_a2_a3)
+    b3 = 2*sympy.pi*cross_a1_a2/a1.dot(cross_a2_a3)
+    return b1, b2, b3