mirror of https://github.com/TREX-CoE/qmc-lttc.git
39 lines
736 B
Python
39 lines
736 B
Python
#!/usr/bin/env python3
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import numpy as np
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from hydrogen import e_loc, psi
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interval = np.linspace(-5,5,num=50)
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delta = (interval[1]-interval[0])**3
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r = np.array([0.,0.,0.])
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for a in [0.1, 0.2, 0.5, 0.9, 1., 1.5, 2.]:
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E = 0.
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E2 = 0.
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norm = 0.
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for x in interval:
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r[0] = x
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for y in interval:
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r[1] = y
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for z in interval:
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r[2] = z
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w = psi(a,r)
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w = w * w * delta
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e_tmp = e_loc(a,r)
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E += w * e_tmp
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E2 += w * e_tmp * e_tmp
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norm += w
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E = E / norm
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E2 = E2 / norm
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s2 = E2 - E**2
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print(f"a = {a} \t E = {E:10.8f} \t \sigma^2 = {s2:10.8f}")
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