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}")