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https://github.com/triqs/dft_tools
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82 lines
2.6 KiB
Python
82 lines
2.6 KiB
Python
# Visualization of the Mott transition
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from math import *
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import os
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import numpy
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from pytriqs.gf.local import *
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from pytriqs.gf.local import Omega, SemiCircular, inverse
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from pytriqs.archive import *
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from pytriqs.plot.mpl_interface import oplot
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import matplotlib.pyplot as plt
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import ipt
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beta = 40 # Inverse temperature
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U = numpy.arange(0,4.05,0.1) # Range of interaction constants to scan
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t = 0.5 # Scaled hopping constant on the Bethe lattice
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N_loops = 20 # Number of DMFT loops
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# Pade-related
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DOSMesh = numpy.arange(-4,4,0.02) # Mesh to plot densities of states
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eta = 0.00 # Imaginary frequency offset to use with Pade
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Pade_L = 201 # Number of Matsubara frequencies to use with Pade
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# Bare Green's function of the Bethe lattice (semicircle)
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def Initial_G0(G0):
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G0 <<= SemiCircular(2*t)
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# Self-consistency condition
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def Self_Consistency(G0,G):
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G0['0'] <<= inverse(Omega - (t**2)*G['0'])
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# Save results to an HDF5-archive
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ar = HDFArchive('Mott.h5','w')
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ar['beta'] = beta
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ar['t'] = t
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# List of files with DOS figures
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DOS_files=[]
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# Scan over values of U
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for u in U:
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print "Running DMFT calculation for beta=%.2f, U=%.2f, t=%.2f" % (beta,u,t)
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ipt.run(N_loops = N_loops, beta=beta, U=u, Initial_G0=Initial_G0, Self_Consistency=Self_Consistency)
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# The resulting local GF on the real axis
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g_real = GfReFreq(indices = [0], beta = beta, mesh_array = DOSMesh, name = '0')
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G_real = BlockGf(name_list = ('0',), block_list = (g_real,), make_copies = True)
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# Analytic continuation with Pade
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G_real['0'].set_from_pade(ipt.S.G['0'], N_Matsubara_Frequencies=Pade_L, Freq_Offset=eta)
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# Save data to the archive
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ar['U' + str(u)] = {'G0': ipt.S.G0, 'G': ipt.S.G, 'Sigma': ipt.S.Sigma, 'G_real':G_real}
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# Plot the DOS
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fig = plt.figure()
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oplot(G_real['0'][0,0], RI='S', name="DOS", figure = fig)
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# Adjust 'y' axis limits accordingly to the Luttinger sum rule
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fig.axes[0].set_ylim(0,1/pi/t*1.1)
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# Set title of the plot
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fig_title = "Local DOS, IPT, Bethe lattice, $\\beta=%.2f$, $U=%.2f$" % (beta,u)
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plt.title(fig_title)
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# Save the figure as a PNG file
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DOS_file = "DOS_beta%.2fU%.2f.png" % (beta,u)
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fig.savefig(DOS_file, format="png", transparent=False)
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DOS_files.append(DOS_file)
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plt.close(fig)
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# Create an animated GIF
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# (you need to have 'convert' utility installed; it is a part of ImageMagick suite)
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convert_cmd = "convert -delay 25 -loop 0"
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convert_cmd += " " + ' '.join(DOS_files)
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convert_cmd += " " + "DOS.gif"
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print "Creating an animated DOS plot..."
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os.system(convert_cmd)
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