mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 03:33:50 +01:00
3305185bee
- remove empty parts, start to clean the tour. - added export of _template and _static to reuse in appli doc. - clean tutorial part. rm cookbook.
49 lines
2.2 KiB
Python
49 lines
2.2 KiB
Python
from pytriqs.gf.local import *
|
|
from pytriqs.archive import *
|
|
import pytriqs.utility.mpi as mpi
|
|
|
|
# Set up a few parameters
|
|
Half_Bandwidth = 1.0
|
|
U = 2.5
|
|
Chemical_Potential = U/2.0
|
|
Beta = 100
|
|
N_loops = 5
|
|
|
|
# Construct a CTQMC solver
|
|
from pytriqs.applications.impurity_solvers.operators import * # imports the class manipulating C, C_dagger and N = C_dagger C
|
|
from pytriqs.applications.impurity_solvers.cthyb_matrix import Solver # imports the solver class
|
|
S = Solver(Beta = Beta, # inverse temperature
|
|
GFstruct = [ ('up',[1]), ('down',[1]) ], # Structure of the Green function
|
|
H_Local = U * N('up',1) * N('down',1), # Local Hamiltonian
|
|
Quantum_Numbers = { 'Nup' : N('up',1), 'Ndown' : N('down',1) }, # Quantum Numbers (operators commuting with H_Local)
|
|
N_Cycles = 5000, # Number of QMC cycles
|
|
Length_Cycle = 200, # Length of a cycle
|
|
N_Warmup_Cycles = 1000, # How many warmup cycles
|
|
N_Legendre_Coeffs = 30, # Use 30 Legendre coefficients to represent G(tau)
|
|
Random_Generator_Name = "mt19937", # Use the Mersenne Twister 19937 random generator
|
|
Use_Segment_Picture = True) # Here we can use the segment picture
|
|
|
|
# Initalize the Green's function to a semi circular
|
|
S.G <<= SemiCircular(Half_Bandwidth)
|
|
|
|
# Now do the DMFT loop
|
|
for IterationNumber in range(N_loops):
|
|
|
|
# Compute S.G0 with the self-consistency condition while imposing paramagnetism
|
|
g = 0.5 * ( S.G['up'] + S.G['down'] )
|
|
for name, g0block in S.G0:
|
|
g0block <<= inverse( iOmega_n + Chemical_Potential - (Half_Bandwidth/2.0)**2 * g )
|
|
|
|
# Run the solver
|
|
S.Solve()
|
|
|
|
# Some intermediate saves
|
|
if mpi.is_master_node():
|
|
R = HDFArchive("single_site_bethe.h5")
|
|
R["G-%s"%IterationNumber] = S.G
|
|
del R
|
|
|
|
# Here we would usually write some convergence test
|
|
# if Converged : break
|
|
|