mirror of
https://github.com/triqs/dft_tools
synced 2024-12-21 20:03:41 +01:00
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:
parent
cf7628065b
commit
29d2bf8d50
@ -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
|
|
Binary file not shown.
@ -1,7 +1,7 @@
|
|||||||
from pytriqs.archive import *
|
from pytriqs.archive import *
|
||||||
from pytriqs.gf.local import *
|
from pytriqs.gf.local import *
|
||||||
|
from pytriqs.gf.local.tools import *
|
||||||
from pytriqs.applications.dft.sumk_dft_tools import *
|
from pytriqs.applications.dft.sumk_dft_tools import *
|
||||||
from pytriqs.applications.dft.build_sigma_from_txt import *
|
|
||||||
import numpy as np
|
import numpy as np
|
||||||
|
|
||||||
# Read self energy from hdf file
|
# Read self energy from hdf file
|
||||||
@ -19,12 +19,15 @@ for name, s in Sigma_hdf:
|
|||||||
|
|
||||||
# Read self energy from txt files
|
# Read self energy from txt files
|
||||||
SK = SumkDFTTools(hdf_file = 'SrVO3.h5', use_dft_blocks = True)
|
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.put_Sigma(Sigma_imp = [Sigma_txt])
|
||||||
|
|
||||||
SK.hdf_file = 'sigma_from_file.output.h5'
|
SK.hdf_file = 'sigma_from_file.output.h5'
|
||||||
SK.save(['Sigma_imp_w'])
|
SK.save(['Sigma_imp_w'])
|
||||||
|
|
||||||
|
|
||||||
if ((Sigma_txt - Sigma_hdf).real < 1e-6) & ((Sigma_txt - Sigma_hdf).imag < 1e-6):
|
if ((Sigma_txt - Sigma_hdf).real < 1e-6) & ((Sigma_txt - Sigma_hdf).imag < 1e-6):
|
||||||
print 'Conversion: HDF -> TRIQS -> TXT -> TRIQS successful!'
|
print 'Conversion: HDF -> TRIQS -> TXT -> TRIQS successful!'
|
||||||
|
Loading…
Reference in New Issue
Block a user