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qmc-lttc/variance_hydrogen.py

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2021-01-03 18:45:58 +01:00
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
El = e_loc(a, r)
E += w * El
norm += w
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E = E / norm
s2 = 0.
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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
El = e_loc(a, r)
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s2 += w * (El - E)**2
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s2 = s2 / norm
print(f"a = {a} \t E = {E:10.8f} \t \sigma^2 = {s2:10.8f}")