import numpy import string from pytriqs.gf.local import * def read_fortran_file (filename): """Returns a generator that yields all numbers in the Fortran file as float, one by one""" import os.path if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename for line in open(filename,'r') : for x in line.replace('D','E').split() : yield string.atof(x) def line_count(fname): """Counts the lines of a file""" with open(fname) as f: for i, l in enumerate(f): pass return i + 1 def constr_Sigma_real_axis(filename, gf_struct_orb, tol_mesh=1e-6): """Uses Data from files to construct Sigma (or GF) on the real axis.""" # first get the mesh out of any one of the files: bl = gf_struct_orb.items()[0][0] # block name ol = gf_struct_orb.items()[0][1] # list of orbital indices if (len(ol)==1): # if blocks are of size one Fname = filename+'_'+bl+'.dat' else: Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[0])+'.dat' try: n_om = line_count(Fname) R = read_fortran_file(Fname) mesh = numpy.zeros([n_om],numpy.float_) for i in xrange(n_om): mesh[i] = R.next() sk = R.next() sk = R.next() except StopIteration : # a more explicit error if the file is corrupted. raise "constr_Sigma_real_axis : reading mesh failed!" R.close() # check whether the mesh is uniform bin = (mesh[n_om-1]-mesh[0])/(n_om-1) for i in xrange(n_om): assert abs(i*bin+mesh[0]-mesh[i]) < tol_mesh, 'constr_Sigma_real_axis: real-axis mesh is non-uniform!' # construct Sigma a_list = [a for a,al in gf_struct_orb.iteritems()] glist = lambda : [ GfReFreq(indices = al, window=(mesh[0],mesh[n_om-1]),n_points=n_om) for a,al in gf_struct_orb.iteritems()] SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) #read Sigma for i,g in SigmaME: mesh=[w for w in g.mesh] for iL in g.indices: for iR in g.indices: if (len(g.indices) == 1): Fname = filename+'_%s'%(i)+'.dat' else: Fname = 'SigmaME_'+'%s'%(i)+'_%s'%(iL)+'_%s'%(iR)+'.dat' R = read_fortran_file(Fname) try: for iom in xrange(n_om): sk = R.next() rsig = R.next() isig = R.next() g.data[iom,iL,iR]=rsig+1j*isig except StopIteration : # a more explicit error if the file is corrupted. raise "constr_Sigma_real_axis : reading Sigma from file failed!" R.close() SigmaME.note='ReFreq' return SigmaME