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qmc-lttc/variance_hydrogen.py

39 lines
736 B
Python

#!/usr/bin/env python3
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.
E2 = 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_tmp = e_loc(a,r)
E += w * e_tmp
E2 += w * e_tmp * e_tmp
norm += w
E = E / norm
E2 = E2 / norm
s2 = E2 - E**2
print(f"a = {a} \t E = {E:10.8f} \t \sigma^2 = {s2:10.8f}")