def calculatePositionDistribution(hbar):
print("calculating for hbar=%0.4f" % hbar)
p = Potential(-mu, lambda_)
k = Kinetic(mass, tau)
de = deltaEnergy(k, p)
m = Metropolis(de, init=initial, valWidth=1, initValWidth=initial_random, hbar=hbar, tau=tau, N=N)
vals = next(islice(m, iterations, iterations + 1)) # get iterations th metropolis iteration
return list(np.histogram(vals[0], bins)[0]), vals[1]
def calculateEnergy(hbar):
print('calculating for hbar=%0.4f' % hbar)
m = Metropolis(init=initial,
valWidth=random_width,
initValWidth=initial_random,
hbar=hbar,
tau=tau,
N=N,
m=mass,
lambda_=0,
mu=mu)
k = Kinetic(mass, tau)
p = Potential(mu, 0)
e = Energy(k, p)
accept_ratios = []
energies = []
for _ in range(iterations):
d, a = m.__next__()
accept_ratios.append(a)
energies.append(e(d))
energies = np.array(energies)
# calculate mean energy
d = energies[:-1] - energies[1:]
da = running_mean(d, 10)
if da[0] > 0:
start = np.argmax(da < 0) + 10
else:
start = np.argmax(da > 0) + 10
energies_cut = energies[start:]
energies_cut_ac = autoCorrelationNormalized(energies_cut,
np.arange(len(energies_cut)))
# calculate integrated autocorrelation time
tint, dtint, w_max = getIntegratedCorrelationTime(energies_cut_ac,
factor=10)
step_size = int((tint + dtint) * 2 + 1)
energies_blocked = block(energies_cut, step_size)
energy, denergy = np.mean(energies_blocked), np.std(energies_blocked)
return [energy, denergy], np.mean(accept_ratios)
tau = args.tau
hbar = args.hbar
initial = args.initial
initial_random = args.initial_random
distance = args.distance
lambda_ = distanceToParameter(distance)
output = args.output
parameters = [
'iterations', 'N', 'mass', 'mu', 'tau', 'hbar', 'initial', 'initial_random',
'distance', 'lambda_',
]
p = Potential(-mu, lambda_)
k = Kinetic(mass, tau)
de = deltaEnergy(k, p)
m = Metropolis(de, init=initial, valWidth=1, initValWidth=initial_random, hbar=hbar, tau=tau, N=N)
root_path = getRootDirectory()
dir_ = root_path / 'data' / 'anharmonic_oscillator_track'
dir_.mkdir(parents=True, exist_ok=True)
file_ = dir_ / ('N%di%dinit%sm%0.4fl%0.4fd%0.4f.csv' % (N, iterations, 'rand' if initial == None else str(initial), mass, lambda_, distance))
if output != '':
file_ = dir_ / output
config_filename = file_.with_suffix('.cfg')
config = ConfigParser()
positions = np.array([float(r) for r in row[1:]])
data[num] = positions
config = configparser.ConfigParser()
config.read(full_path.with_suffix('.cfg'))
# read config from respective file
m = config['DEFAULT'].getfloat('mass', fallback=1.0)
tau = config['DEFAULT'].getfloat('tau', fallback=1.0)
mu = config['DEFAULT'].getfloat('mu', fallback=1.0)
lambda_ = config['DEFAULT'].getfloat('lambda_', fallback=0)
xdata = np.array(list(data.keys()))
# generate objects to measure the energy
k = Kinetic(m, tau)
p = Potential(mu, lambda_)
e = Energy(k, p)
ydata = np.array([e(data[x]) for x in xdata])
# calculate mean energy
d = ydata[:-1] - ydata[1:]
da = running_mean(d, 10)
if da[0] > 0:
start = np.argmax(da < 0) + 10
else:
start = np.argmax(da > 0) + 10
# filesystem stuff