#!/usr/bin/env python # Author: KH, March 2007 from scipy import * import os,sys,subprocess """ This module runs ctqmc impurity solver for one-band model. The executable shoule exist in directory params['exe'] """ params = {"exe": ["code/ctqmc", "# Path to executable"], "Delta": ["Delta.inp", "# Input bath function hybridization"], "cix": ["one_band.imp", "# Input file with atomic state"], "U": [2.4, "# Coulomb repulsion (F0)"], "mu": [1.2, "# Chemical potential"], "beta": [100, "# Inverse temperature"], "M" : [2000000, "# Number of Monte Carlo steps"], "nom": [50, "# number of Matsubara frequency points to sample"], "CleanUpdate": [100000, "# clean update after QMC steps"], "aom": [10, "# number of frequency points to determin high frequency tail"]} icix="""# Cix file for cluster DMFT with CTQMC # cluster_size, number of states, number of baths, maximum matrix size 1 4 2 1 # baths, dimension, symmetry, global flip 0 1 0 0 1 1 0 0 # cluster energies for unique baths, eps[k] 0 0 # N K Sz size F^{+,dn}, F^{+,up}, Ea S 1 0 0 0 1 2 3 0 0 2 1 0 -0.5 1 0 4 0 0.5 3 1 0 0.5 1 4 0 0 0.5 4 2 0 0 1 0 0 0 0 # matrix elements 1 2 1 1 1 # start-state,end-state, dim1, dim2, <2|F^{+,dn}|1> 1 3 1 1 1 # start-state,end-state, dim1, dim2, <3|F^{+,up}|1> 2 0 0 0 2 4 1 1 -1 # start-state,end-state, dim1, dim2, <4|F^{+,up}|2> 3 4 1 1 1 3 0 0 0 4 0 0 0 4 0 0 0 HB1 # Hubbard-I is used to determine high-frequency # number of operators needed 0 # Data for HB1 1 4 2 1 # ind N K Sz size 1 1 0 0 0 1 2 3 0 0 2 2 1 0 -0.5 1 0 4 0 0.5 3 3 1 0 0.5 1 4 0 0 0.5 4 4 2 0 0 1 0 0 0 0 # matrix elements 1 2 1 1 1 1 3 1 1 1 2 0 0 0 2 4 1 1 -1 3 4 1 1 1 3 0 0 0 4 0 0 0 4 0 0 0 """ def CreateInputFile(params): " Creates input file (PARAMS) for CT-QMC solver" f = open('PARAMS', 'w') print >> f, '# Input file for continuous time quantum Monte Carlo' for p in params: print >> f, p, params[p][0], '\t', params[p][1] f.close() def DMFT_SCC(fDelta): """This subroutine creates Delta.inp from Gf.out for DMFT on bethe lattice: Delta=t^2*G If Gf.out does not exist, it creates Gf.out which corresponds to the non-interacting model In the latter case also creates the inpurity cix file, which contains information about the atomic states. """ fileGf = 'Gf.out' if (os.path.exists(fileGf)): # If output file exists, start from previous iteration # Gf = io.read_array(fileGf, columns=(0,-1), lines=(1,-1)) # In the new Python, io.readarray is dropped and we should use loadtxt instead! Gf = loadtxt(fileGf) else: # otherwise start from non-interacting limit print 'Starting from non-interacting model' Gf=[] for n in range(2000): iom = (2*n+1)*pi/params['beta'][0] gf = 2*1j*(iom-sqrt(iom**2+1)) Gf.append([iom, gf.real, gf.imag]) Gf = array(Gf) # creating impurity cix file f = open(params['cix'][0], 'w') print >> f, icix f.close() # Preparing input file Delta.inp f = open(fDelta, 'w') for i in range(len(Gf)): print >> f, Gf[i,0], 0.25*Gf[i,1], 0.25*Gf[i,2] # This is DMFT SCC: Delta = t**2*G (with t=1/2) f.close() # Number of DMFT iterations Niter = 10 # Creating parameters file PARAMS for qmc execution CreateInputFile(params) for it in range(Niter): # Constructing bath Delta.inp from Green's function DMFT_SCC(params['Delta'][0]) # Running ctqmc print 'Running ---- qmc itt.: ', it, '-----' #print os.popen(params['exe'][0]).read() out, err = subprocess.Popen(params['exe'][0], shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE).communicate() print out #, err # Some copying to store data obtained so far (at each iteration) cmd = 'cp Gf.out Gf.out.'+str(it) print os.popen(cmd).read() # copying Gf cmd = 'cp Sig.out Sig.out.'+str(it) print os.popen(cmd).read() # copying Sig