guanjihuan/py.guanjihuan.com
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version 0.0.19

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guanjihuan
2021-08-27 22:54:57 +08:00
parent 347a554acb
commit 69ba5d6213
2 changed files with 4 additions and 2 deletions
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2
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 = 0.0.18 version = 0.0.19
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

4
PyPI/src/guan/calculate_reciprocal_lattice_vectors.py
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@@ -3,7 +3,6 @@
# calculate reciprocal lattice vectors # calculate reciprocal lattice vectors
import numpy as np import numpy as np
import sympy
from math import * from math import *
def calculate_one_dimensional_reciprocal_lattice_vector(a1): def calculate_one_dimensional_reciprocal_lattice_vector(a1):
@@ -32,10 +31,12 @@ def calculate_three_dimensional_reciprocal_lattice_vectors(a1, a2, a3):
return b1, b2, b3 return b1, b2, b3
def calculate_one_dimensional_reciprocal_lattice_vector_with_sympy(a1): def calculate_one_dimensional_reciprocal_lattice_vector_with_sympy(a1):
import sympy
b1 = 2*sympy.pi/a1 b1 = 2*sympy.pi/a1
return b1 return b1
def calculate_two_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2): def calculate_two_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2):
import sympy
a1 = sympy.Matrix(1, 3, [a1[0], a1[1], 0]) a1 = sympy.Matrix(1, 3, [a1[0], a1[1], 0])
a2 = sympy.Matrix(1, 3, [a2[0], a2[1], 0]) a2 = sympy.Matrix(1, 3, [a2[0], a2[1], 0])
a3 = sympy.Matrix(1, 3, [0, 0, 1]) a3 = sympy.Matrix(1, 3, [0, 0, 1])
@@ -48,6 +49,7 @@ def calculate_two_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2):
return b1, b2 return b1, b2
def calculate_three_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2, a3): def calculate_three_dimensional_reciprocal_lattice_vectors_with_sympy(a1, a2, a3):
import sympy
cross_a2_a3 = a2.cross(a3) cross_a2_a3 = a2.cross(a3)
cross_a3_a1 = a3.cross(a1) cross_a3_a1 = a3.cross(a1)
cross_a1_a2 = a1.cross(a2) cross_a1_a2 = a1.cross(a2)