500行Python代码实现晶体结构科学计算：晶格参数计算全揭秘

def calculate_lattice_parameters(a, b, c, alpha, beta, gamma): import numpy as np # Calculate lattice vectors a_vec = np.array([a, 0, 0]) b_vec = np.array([b*np.cos(np.radians(gamma)), b*np.sin(np.radians(gamma)), 0]) c_vec = np.array([c*np.cos(np.radians(beta)), (b*c*np.cos(np.radians(alpha)) - b_vec[0]*c_vec[0])/b_vec[1], np.sqrt(c2 - c_vec[0]2 - c_vec[1]2)]) # Calculate lattice angles alpha_rad = np.radians(alpha) beta_rad = np.radians(beta) gamma_rad = np.radians(gamma) volume = np.abs(np.dot(a_vec, np.cross(b_vec, c_vec))) # Calculate reciprocal lattice vectors a_star = 2*np.pi*np.cross(b_vec, c_vec)/volume b_star = 2*np.pi*np.cross(c_vec, a_vec)/volume c_star = 2*np.pi*np.cross(a_vec, b_vec)/volume return (a_vec, b_vec, c_vec, alpha_rad, beta_rad, gamma_rad, volume, a_star, b_star, c_star) ######[AI写代码神器 | 643点数解答 | 2024-11-04 14:24:40]