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https://github.com/triqs/dft_tools
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28140f14fb
Mainly on the python part. I had a quick browse through to check if the scripts were still working.
42 lines
1.7 KiB
Python
42 lines
1.7 KiB
Python
from pytriqs.gf.local import *
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from pytriqs.operators import *
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from pytriqs.applications.impurity_solvers.cthyb_matrix import Solver
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# Parameters
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D, V, U = 1.0, 0.2, 4.0
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e_f, beta = -U/2.0, 50
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# Construct the impurity solver with the inverse temperature
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# and the structure of the Green's functions
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S = Solver(beta = beta, gf_struct = [ ('up',[1]), ('down',[1]) ])
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# Initialize the non-interacting Green's function S.G0
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for spin, g0 in S.G0 :
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g0 <<= inverse( iOmega_n - e_f - V**2 * Wilson(D) )
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# Run the solver. The result will be in S.G
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S.solve(H_local = U * N('up',1) * N('down',1), # Local Hamiltonian
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quantum_numbers = { # Quantum Numbers
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'Nup' : N('up',1), # Operators commuting with H_Local
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'Ndown' : N('down',1) },
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n_cycles = 500000, # Number of QMC cycles
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length_cycle = 200, # Length of one cycle
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n_warmup_cycles = 10000, # Warmup cycles
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n_legendre = 50, # Number of Legendre coefficients
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random_name = 'mt19937', # Name of the random number generator
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use_segment_picture = True, # Use the segment picture
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measured_operators = { # Operators to be averaged
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'Nimp' : N('up',1)+N('down',1) }
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)
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# Save the results in an hdf5 file (only on the master node)
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from pytriqs.archive import HDFArchive
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import pytriqs.utility.mpi as mpi
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if mpi.is_master_node():
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Results = HDFArchive("solution.h5",'w')
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Results["G"] = S.G
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Results["Gl"] = S.G_legendre
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Results["Nimp"] = S.measured_operators_results['Nimp']
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