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33 lines
803 B
Python
33 lines
803 B
Python
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from hydrogen import *
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from qmc_stats import *
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def MonteCarlo(a,nmax,tau):
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E = 0.
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N = 0.
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N_accep = 0.
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r_old = np.random.uniform(-tau, tau, (3))
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psi_old = psi(a,r_old)
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for istep in range(nmax):
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r_new = r_old + np.random.uniform(-tau,tau,(3))
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psi_new = psi(a,r_new)
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ratio = (psi_new / psi_old)**2
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v = np.random.uniform(0,1,(1))
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if v < ratio:
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N_accep += 1.
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r_old = r_new
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psi_old = psi_new
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N += 1.
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E += e_loc(a,r_old)
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return E/N, N_accep/N
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a = 0.9
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nmax = 100000
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tau = 1.3
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X0 = [ MonteCarlo(a,nmax,tau) for i in range(30)]
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X = [ x for x, _ in X0 ]
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A = [ x for _, x in X0 ]
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E, deltaE = ave_error(X)
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A, deltaA = ave_error(A)
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print(f"E = {E} +/- {deltaE}")
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print(f"A = {A} +/- {deltaA}")
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