mirror of https://github.com/TREX-CoE/qmc-lttc.git
61 lines
1.3 KiB
Python
61 lines
1.3 KiB
Python
#!/usr/bin/env python3
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from hydrogen import *
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from qmc_stats import *
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def MonteCarlo(a,nmax,dt):
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sq_dt = np.sqrt(dt)
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energy = 0.
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N_accep = 0
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r_old = np.random.normal(loc=0., scale=1.0, size=(3))
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d_old = drift(a,r_old)
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d2_old = np.dot(d_old,d_old)
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psi_old = psi(a,r_old)
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for istep in range(nmax):
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chi = np.random.normal(loc=0., scale=1.0, size=(3))
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energy += e_loc(a,r_old)
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r_new = r_old + dt * d_old + sq_dt * chi
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d_new = drift(a,r_new)
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d2_new = np.dot(d_new,d_new)
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psi_new = psi(a,r_new)
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# Metropolis
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prod = np.dot((d_new + d_old), (r_new - r_old))
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argexpo = 0.5 * (d2_new - d2_old)*dt + prod
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q = psi_new / psi_old
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q = np.exp(-argexpo) * q*q
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if np.random.uniform() <= q:
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N_accep += 1
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r_old = r_new
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d_old = d_new
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d2_old = d2_new
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psi_old = psi_new
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return energy/nmax, N_accep/nmax
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# Run simulation
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a = 1.2
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nmax = 100000
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dt = 1.0
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X0 = [ MonteCarlo(a,nmax,dt) for i in range(30)]
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# Energy
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X = [ x for (x, _) in X0 ]
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E, deltaE = ave_error(X)
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print(f"E = {E} +/- {deltaE}")
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# Acceptance rate
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X = [ x for (_, x) in X0 ]
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A, deltaA = ave_error(X)
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print(f"A = {A} +/- {deltaA}")
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