高斯函数展开计算氢原子基态能量

import numpy as np
from scipy.linalg import eigh
from math import pi
import matplotlib.pyplot as plt

a = [13.00773, 1.962079, 0.444529, 0.1219492]
S = np.zeros([4,4])
T = np.zeros([4,4])
A = np.zeros([4,4])
H = np.zeros([4,4])
for i in range(0, 4):
    for j in range(0,4):
        S[i][j] = (pi /(a[i]+a[j]))**(3/2)
        T[i][j] =  3 * a[i]* a[j] * pi**(3/2) /(a[i]+ a[j])**(5/2)
        A[i][j] = -2*pi / (a[i] + a[j])
H = T + A
eigvals, eigvecs = eigh(H, S)
print(eigvals.min())

参考计算物理J.M.Thijssen P36页内容,涉及到一个广义特征值的求解

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