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dft_tools
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sigma_from_file changed to read function of gf 

build_sigma_from_txt.py deleted as reading a gf
        from a file is now implemented in gf.local.tools
This commit is contained in:
Manuel Zingl 2015-09-17 10:03:07 +02:00
parent cf7628065b
commit 29d2bf8d50
3 changed files with 6 additions and 80 deletions
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77
python/build_sigma_from_txt.py
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@ -1,77 +0,0 @@
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

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test/sigma_from_file.output.h5
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9
test/sigma_from_file.py
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@ -1,7 +1,7 @@
from pytriqs.archive import *
from pytriqs.gf.local import *
from pytriqs.gf.local.tools import *
from pytriqs.applications.dft.sumk_dft_tools import *
from pytriqs.applications.dft.build_sigma_from_txt import *
import numpy as np
# Read self energy from hdf file
@ -19,12 +19,15 @@ for name, s in Sigma_hdf:
# Read self energy from txt files
SK = SumkDFTTools(hdf_file = 'SrVO3.h5', use_dft_blocks = True)
Sigma_txt = constr_Sigma_real_axis(filename='Sigma', gf_struct_orb=SK.gf_struct_solver[0])
a_list = [a for a,al in SK.gf_struct_solver[0].iteritems()]
g_list = [read_gf_from_txt([['Sigma_' + a + '.dat']], a) for a in a_list]
Sigma_txt = BlockGf(name_list = a_list, block_list = g_list, make_copies=False)
SK.put_Sigma(Sigma_imp = [Sigma_txt])
SK.hdf_file = 'sigma_from_file.output.h5'
SK.save(['Sigma_imp_w'])
if ((Sigma_txt - Sigma_hdf).real < 1e-6) & ((Sigma_txt - Sigma_hdf).imag < 1e-6):
print 'Conversion: HDF -> TRIQS -> TXT -> TRIQS successful!'