1
0
mirror of https://github.com/TREX-CoE/qmc-lttc.git synced 2024-10-13 03:21:56 +02:00
qmc-lttc/qmc_gaussian.py

26 lines
540 B
Python
Raw Normal View History

#!/usr/bin/env python3
2021-01-13 18:11:13 +01:00
from hydrogen import *
from qmc_stats import *
norm_gauss = 1./(2.*np.pi)**(1.5)
def gaussian(r):
return norm_gauss * np.exp(-np.dot(r,r)*0.5)
def MonteCarlo(a,nmax):
E = 0.
N = 0.
for istep in range(nmax):
r = np.random.normal(loc=0., scale=1.0, size=(3))
w = psi(a,r)
w = w*w / gaussian(r)
N += w
E += w * e_loc(a,r)
return E/N
a = 1.2
2021-01-13 18:11:13 +01:00
nmax = 100000
X = [MonteCarlo(a,nmax) for i in range(30)]
E, deltaE = ave_error(X)
print(f"E = {E} +/- {deltaE}")