mirror of
https://github.com/triqs/dft_tools
synced 2024-12-21 11:53:41 +01:00
Some changes in the usage of build_sigma_from_txt.
This commit is contained in:
Manuel Zingl
parent
61747745f4
commit
cf7628065b
@ -47,15 +47,12 @@ You may also have your self energy stored in text files. For this case we provid
|
||||
:meth:`constr_Sigma_real_axis`, which loads the data and puts it into a real frequency :class:`BlockGf <pytriqs.gf.local.BlockGf>` object::
|
||||
|
||||
from pytriqs.applications.dft.build_sigma_from_txt import *
|
||||
SigmaReFreq = constr_Sigma_real_axis(SK, filename, hdf=False, hdf_dataset='SigmaReFreq',n_om=0, orb=0)
|
||||
SigmaReFreq = constr_Sigma_real_axis(filename=filename, gf_struct_orb=SK.gf_struct_solver[0])
|
||||
|
||||
where:
|
||||
|
||||
* `filename`: the name of the hdf5 archive file or the `fname` pattern in text files names as described above,
|
||||
* `hdf`: if `True`, the real axis self energy will be read from the hdf5 file, otherwise from the text files,
|
||||
* `hdf_dataset`: the name of dataset where the self energy is stored in the hdf5 file,
|
||||
* `orb`: index of an inequivalent shell,
|
||||
* `n_om`: the number of points in the real-axis mesh (used only if `hdf=False`).
|
||||
* `filename`: the `fname` pattern in text files names as described below,
|
||||
* `gf_struct_orb`: the Greens function structure for the regarding inequivalent shell.
|
||||
|
||||
It is important that you follow some rules concerning the structure of your data files:
|
||||
* Each data file should contain three columns: real frequency, real part and imaginary part of the self energy exactly in this order.
|
||||
|
||||
@ -3,101 +3,74 @@ 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"""
|
||||
"""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 constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n_om=0,orb=0, tol_mesh=1e-6):
|
||||
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."""
|
||||
|
||||
if not hdf: # then read sigma from text files
|
||||
|
||||
# first get the mesh out of any one of the files:
|
||||
bl = self.gf_struct_solver[orb].items()[0][0] # block name
|
||||
ol = self.gf_struct_solver[orb].items()[0][1] # list of orbital indices
|
||||
if (len(ol)==1): # if blocks are of size one
|
||||
Fname = filename+'_'+bl+'.dat'
|
||||
else:
|
||||
print 'TEST'
|
||||
Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[0])+'.dat'
|
||||
# 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_)
|
||||
try:
|
||||
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 "SumkDFT.read_Sigma_ME : 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_ME: real-axis mesh is non-uniform!'
|
||||
mesh[i] = R.next()
|
||||
sk = R.next()
|
||||
sk = R.next()
|
||||
|
||||
# construct Sigma
|
||||
a_list = [a for a,al in self.gf_struct_solver[orb].iteritems()]
|
||||
glist = lambda : [ GfReFreq(indices = al, window=(mesh[0],mesh[n_om-1]),n_points=n_om) for a,al in self.gf_struct_solver[orb].iteritems()]
|
||||
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
except StopIteration : # a more explicit error if the file is corrupted.
|
||||
raise "constr_Sigma_real_axis : reading mesh failed!"
|
||||
R.close()
|
||||
|
||||
#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 "SumkDFT.read_Sigma_ME : reading Sigma from file 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)
|
||||
|
||||
else: # read sigma from hdf
|
||||
|
||||
omega_min=0.0
|
||||
omega_max=0.0
|
||||
n_om=0
|
||||
if (mpi.is_master_node()):
|
||||
ar = HDFArchive(filename)
|
||||
SigmaME = ar[hdf_dataset]
|
||||
del ar
|
||||
|
||||
#OTHER SOLUTION FIXME
|
||||
#else:
|
||||
# SigmaME=0
|
||||
#SigmaME = mpi.broadcast..
|
||||
|
||||
# we need some parameters to construct Sigma on other nodes
|
||||
omega_min=SigmaME.mesh.omega_min
|
||||
omega_max=SigmaME.mesh.omega_max
|
||||
n_om=len(SigmaME.mesh)
|
||||
omega_min=mpi.bcast(omega_min)
|
||||
omega_max=mpi.bcast(omega_max)
|
||||
n_om=mpi.bcast(n_om)
|
||||
mpi.barrier()
|
||||
# construct Sigma on other nodes
|
||||
if (not mpi.is_master_node()):
|
||||
a_list = [a for a,al in self.gf_struct_solver[orb].iteritems()]
|
||||
glist = lambda : [ GfReFreq(indices = al, window=(omega_min,omega_max),n_points=n_om) for a,al in self.gf_struct_solver[orb].iteritems()]
|
||||
SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
# pass SigmaME to other nodes
|
||||
SigmaME = mpi.bcast(SigmaME)
|
||||
mpi.barrier()
|
||||
#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'
|
||||
|
||||
|
||||
@ -19,7 +19,7 @@ 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(SK, 'Sigma', hdf=False, n_om=101, orb=0)
|
||||
Sigma_txt = constr_Sigma_real_axis(filename='Sigma', gf_struct_orb=SK.gf_struct_solver[0])
|
||||
SK.put_Sigma(Sigma_imp = [Sigma_txt])
|
||||
|
||||
SK.hdf_file = 'sigma_from_file.output.h5'
|
||||
|
||||
Loading…
Reference in New Issue
Block a user