mirror of https://github.com/TREX-CoE/qmc-lttc.git
30 lines
612 B
Python
30 lines
612 B
Python
#!/usr/bin/env python3
|
|
|
|
from hydrogen import *
|
|
from qmc_stats import *
|
|
|
|
def MonteCarlo(a,dt,nmax):
|
|
sq_dt = np.sqrt(dt)
|
|
|
|
# Initialization
|
|
E = 0.
|
|
N = 0.
|
|
r_old = np.random.normal(loc=0., scale=1.0, size=(3))
|
|
|
|
for istep in range(nmax):
|
|
d_old = drift(a,r_old)
|
|
chi = np.random.normal(loc=0., scale=1.0, size=(3))
|
|
r_new = r_old + dt * d_old + chi*sq_dt
|
|
N += 1.
|
|
E += e_loc(a,r_new)
|
|
r_old = r_new
|
|
return E/N
|
|
|
|
|
|
a = 1.2
|
|
nmax = 100000
|
|
dt = 0.2
|
|
X = [MonteCarlo(a,dt,nmax) for i in range(30)]
|
|
E, deltaE = ave_error(X)
|
|
print(f"E = {E} +/- {deltaE}")
|