mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 19:53:45 +01:00
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 *
|
|
from pytriqs.operators import *
|
|
from pytriqs.applications.impurity_solvers.cthyb_matrix import Solver
|
|
|
|
# Parameters
|
|
D, V, U = 1.0, 0.2, 4.0
|
|
e_f, beta = -U/2.0, 50
|
|
|
|
# Construct the impurity solver with the inverse temperature
|
|
# and the structure of the Green's functions
|
|
S = Solver(beta = beta, gf_struct = [ ('up',[1]), ('down',[1]) ])
|
|
|
|
# Initialize the non-interacting Green's function S.G0
|
|
for spin, g0 in S.G0 :
|
|
g0 <<= inverse( iOmega_n - e_f - V**2 * Wilson(D) )
|
|
|
|
# Run the solver. The result will be in S.G
|
|
S.solve(H_local = U * N('up',1) * N('down',1), # Local Hamiltonian
|
|
quantum_numbers = { # Quantum Numbers
|
|
'Nup' : N('up',1), # Operators commuting with H_Local
|
|
'Ndown' : N('down',1) },
|
|
n_cycles = 500000, # Number of QMC cycles
|
|
length_cycle = 200, # Length of one cycle
|
|
n_warmup_cycles = 10000, # Warmup cycles
|
|
n_legendre = 50, # Number of Legendre coefficients
|
|
random_name = 'mt19937', # Name of the random number generator
|
|
use_segment_picture = True, # Use the segment picture
|
|
measured_operators = { # Operators to be averaged
|
|
'Nimp' : N('up',1)+N('down',1) }
|
|
)
|
|
|
|
# Save the results in an hdf5 file (only on the master node)
|
|
from pytriqs.archive import HDFArchive
|
|
import pytriqs.utility.mpi as mpi
|
|
|
|
if mpi.is_master_node():
|
|
Results = HDFArchive("solution.h5",'w')
|
|
Results["G"] = S.G
|
|
Results["Gl"] = S.G_legendre
|
|
Results["Nimp"] = S.measured_operators_results['Nimp']
|
|
|