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qmc-lttc/qmc_uniform.py

28 lines
495 B
Python

#!/usr/bin/env python3
from hydrogen import *
from qmc_stats import *
def MonteCarlo(a, nmax):
energy = 0.
normalization = 0.
for istep in range(nmax):
r = np.random.uniform(-5., 5., (3))
w = psi(a,r)
w = w*w
energy += w * e_loc(a,r)
normalization += w
return energy / normalization
a = 1.2
nmax = 100000
X = [MonteCarlo(a,nmax) for i in range(30)]
E, deltaE = ave_error(X)
print(f"E = {E} +/- {deltaE}")