qmc-lttc/energy_hydrogen.py

import numpy as np
from hydrogen import e_loc, psi

interval = np.linspace(-5,5,num=50)
delta = (interval[1]-interval[0])**3

r = np.array([0.,0.,0.])

for a in [0.1, 0.2, 0.5, 0.9, 1., 1.5, 2.]:
    E = 0.
    norm = 0.
    for x in interval:
        r[0] = x
        for y in interval:
            r[1] = y
            for z in interval:
                r[2] = z
                w = psi(a,r)
                w = w * w * delta
                E    += w * e_loc(a,r)
                norm += w 
    E = E / norm
    print(f"a = {a} \t E = {E}")