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analysis.rst done. Minor change in transport.rst

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I also described how one can read a self energy form a data
        file. However, this needs to be tested and also included
        in the reference manual. Maybe the function should move
        back into sumk_dft_tools!?
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Manuel Zingl 2015-08-20 15:46:14 +02:00
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87
doc/guide/analysis.rst
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@ -7,13 +7,13 @@ This section explains how to use some tools of the package in order to analyse t
There are two practical tools for which a self energy on the real axis is not needed, namely: There are two practical tools for which a self energy on the real axis is not needed, namely:
* :meth:`dos_wannier_basis` for the density of states of the Wannier orbitals and * :meth:`dos_wannier_basis <pytriqs.applications.dft.sumk_dft_tools.dos_wannier_basis>` for the density of states of the Wannier orbitals and
* :meth:`partial_charges` for the partial charges according to the Wien2k definition. * :meth:`partial_charges <pytriqs.applications.dft.sumk_dft_tools.partial_charges>` for the partial charges according to the Wien2k definition.
However, a real frequency self energy has to be provided by the user to use the methods: However, a real frequency self energy has to be provided by the user to use the methods:
* :meth:`dos_parproj_basis` for the momentum-integrated spectral function including self energy effects and * :meth:`dos_parproj_basis <pytriqs.applications.dft.sumk_dft_tools.dos_parproj_basis>` for the momentum-integrated spectral function including self energy effects and
* :meth:`spaghettis` for the momentum-resolved spectral function (i.e. ARPES) * :meth:`spaghettis <pytriqs.applications.dft.sumk_dft_tools.spaghettis>` for the momentum-resolved spectral function (i.e. ARPES)
.. warning:: .. warning::
This package does NOT provide an explicit method to do an **analytic continuation** of the This package does NOT provide an explicit method to do an **analytic continuation** of the
@ -21,10 +21,6 @@ However, a real frequency self energy has to be provided by the user to use the
There are methods included e.g. in the :program:`ALPS` package, which can be used for these purposes. There are methods included e.g. in the :program:`ALPS` package, which can be used for these purposes.
Keep in mind that all these methods have to be used very carefully! Keep in mind that all these methods have to be used very carefully!
.. note::
Add the doc for loading the self energy from a data file. We have to provide this option, because
in general the user won't has it stored in h5 file!!
Initialisation Initialisation
-------------- --------------
@ -40,18 +36,40 @@ class::
Note that all routines available in :class:`SumkDFT` are also available here. Note that all routines available in :class:`SumkDFT` are also available here.
If required, a self energy is load and initialise in the next step. Most conveniently, If required, we have to load and initialise the real frequency self energy. Most conveniently,
your self energy is already stored as a real frequency :class:`BlockGf` object you have your self energy already stored as a real frequency :class:`BlockGf` object
in a hdf5 file:: in a hdf5 file::
ar = HDFArchive('case.h5', 'a') ar = HDFArchive('case.h5', 'a')
SigmaReFreq = ar['dmft_output']['Sigma_w'] SigmaReFreq = ar['dmft_output']['Sigma_w']
SK.put_Sigma(Sigma_imp = [SigmaReFreq])
Additionally, the chemical potential and the double counting You may also have your self energy stored in text files. For this case we provide the function
correction from the DMFT calculation are set, and the archive is closed again:: :meth:`constr_Sigma_real_axis`, which loads the data and puts it into a real frequency :class:`BlockGf` object::
chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ']) 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)
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`).
It is important that some rules concerning the structure of the data is followed:
* Each data file should contain the three columns: real frequency, real part and imaginary part of the self-energy in exactly this order.
* If all blocks of your self energy are of dimension 1x1, you store them in `filename_(block)0.dat` files. Here `(block)` is a block name (`up`, `down`, or combined `ud`).
* In the case when you have matrix blocks, you store them in `(i)_(j).dat` files, where `(i)` and `(j)` are the zero based orbital indices, in the `filename_(block)` directory.
Finally, we put the self energy into the `SK` object::
SK.put_Sigma(Sigma_imp = [SigmaReFreq])
and additionally set the chemical potential and the double counting correction from the DMFT calculation::
chemical_potential, dc_imp, dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
SK.set_mu(chemical_potential) SK.set_mu(chemical_potential)
SK.set_dc(dc_imp,dc_energ) SK.set_dc(dc_imp,dc_energ)
del ar del ar
@ -65,8 +83,18 @@ For plotting the density of states of the Wannier orbitals, you type::
SK.dos_wannier_basis(broadening=0.03, mesh=[om_min, om_max, n_om], with_Sigma=False, with_dc=False, save_to_file=True) SK.dos_wannier_basis(broadening=0.03, mesh=[om_min, om_max, n_om], with_Sigma=False, with_dc=False, save_to_file=True)
which produces plots between the real frequencies `om_min` and `om_max`, using a mesh of `n_om` points. The parameter which produces plots between the real frequencies `om_min` and `om_max`, using a mesh of `n_om` points. The parameter
`broadening` defines an additional Lorentzian broadening, and has the default value of `0.01` eV. To check the Wannier `broadening` defines an additional Lorentzian broadening, and has the default value of `0.01 eV`. To check the Wannier
density of states after the projection set `with_Sigma` and `with_dc` to `False`. density of states after the projection set `with_Sigma` and `with_dc` to `False`. If `save_to_file` is set to `True`
the output is printed into the files
* `DOS_wannier_(sp).dat`: The total DOS, where `(sp)` stands for `up`, `down`, or combined `ud`. The latter case
is relevant for calculations including spin-orbit interaction.
* `DOS_wannier_(sp)_proj(i).dat`: The DOS projected to an orbital with index `(i)`. The index `(i)` refers to
the indices given in ``SK.shells``.
* `DOS_wannier_(sp)_proj(i)_(m)_(n).dat`: As above, but printed as orbitally-resolved matrix in indices
`(m)` and `(n)`. For `d` orbitals, it gives the DOS seperately for, e.g., :math:`d_{xy}`, :math:`d_{x^2-y^2}`, and so on,
otherwise, the ouptut is returend by the function for further use in python.
Partial charges Partial charges
--------------- ---------------
@ -75,7 +103,7 @@ Since we can calculate the partial charges directly from the Matsubara Green's f
real frequency self energy for this purpose. The calculation is done by:: real frequency self energy for this purpose. The calculation is done by::
SK.put_Sigma(Sigma_imp = SigmaImFreq) SK.put_Sigma(Sigma_imp = SigmaImFreq)
dm = SK.partial_charges(beta=40.0 with_Sigma=True, with_dc=True) dm = SK.partial_charges(beta=40.0, with_Sigma=True, with_dc=True)
which calculates the partial charges using the self energy, double counting, and chemical potential as set in the which calculates the partial charges using the self energy, double counting, and chemical potential as set in the
`SK` object. On return, `dm` is a list, where the list items correspond to the density matrices of all shells `SK` object. On return, `dm` is a list, where the list items correspond to the density matrices of all shells
@ -85,29 +113,24 @@ in the hdf5 archive. For the detailed structure of `dm`, see the reference manua
Correlated spectral function (with real frequency self energy) Correlated spectral function (with real frequency self energy)
-------------------------------------------------------------- --------------------------------------------------------------
With this self energy, we can now execute:: To produce both the momentum-integrated (total density of states or DOS) and orbitally-resolved (partial/projected DOS) spectral functions
we can execute::
SK.dos_parproj_basis(broadening=broadening) SK.dos_parproj_basis(broadening=0.0, with_Sigma=True, with_dc=True, save_to_file=True)
This produces both the momentum-integrated (total density of states or DOS) and orbitally-resolved (partial/projected DOS) spectral functions. The variable `broadening` is an additional Lorentzian broadening (default: `0.01 eV`) applied to the resulting spectra.
The variable `broadening` is an additional Lorentzian broadening applied to the resulting spectra. The output is written in the same way as described above for Wannier density of states, but with file names
The output is printed into the files `DOS_parproj_*` instead.
* `DOScorr(sp).dat`: The total DOS, where `(sp)` stands for `up`, `down`, or combined `ud`. The latter case
is relevant for calculations including spin-orbit interaction.
* `DOScorr(sp)_proj(i).dat`: The DOS projected to an orbital with index `(i)`. The index `(i)` refers to
the indices given in ``SK.shells``.
* `DOScorr(sp)_proj(i)_(m)_(n).dat`: As above, but printed as orbitally-resolved matrix in indices
`(m)` and `(n)`. For `d` orbitals, it gives the DOS seperately for, e.g., :math:`d_{xy}`, :math:`d_{x^2-y^2}`, and so on.
Momentum resolved spectral function (with real frequency self energy) Momentum resolved spectral function (with real frequency self energy)
--------------------------------------------------------------------- ---------------------------------------------------------------------
Another quantity of interest is the momentum-resolved spectral function, which can directly be compared to ARPES Another quantity of interest is the momentum-resolved spectral function, which can directly be compared to ARPES
experiments. We assume here that we already converted the output of the :program:`dmftproj` program with the experiments. First we have to execute `lapw1`, `lapw2 -almd` and :program:`dmftproj` with the `-band`
converter routines (see :ref:`conversion`). The spectral function is calculated by:: option and use the :meth:`convert_bands_input()` routine to convert the required files. For a detailed description
see :ref:`conversion`. The spectral function is then calculated by::
SK.spaghettis(broadening) SK.spaghettis(broadening=0.01,plot_shift=0.0,plot_range=None,ishell=None,save_to_file='Akw_')
Optional parameters are Optional parameters are

2
doc/guide/transport.rst
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@ -81,6 +81,8 @@ First we have to read the Wien2k files and store the relevant information in the
SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True) SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
The converter :meth:`convert_transport_input <pytriqs.applications.dft.converters.wien2k_converter.Wien2kConverter.convert_transport_input>`
reads the required data of the Wien2k output and stores it in the `dft_transp_input` subgroup of your hdf file.
Additionally we need to read and set the self energy, the chemical potential and the double counting:: Additionally we need to read and set the self energy, the chemical potential and the double counting::
ar = HDFArchive('case.h5', 'a') ar = HDFArchive('case.h5', 'a')

178
python/build_sigma_from_txt.py
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@ -1,99 +1,99 @@
def read_fortran_file (filename): 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 import os.path
if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename
for line in open(filename,'r') : for line in open(filename,'r') :
for x in line.replace('D','E').split() : for x in line.replace('D','E').split() :
yield string.atof(x) 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 constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n_om=0,orb=0, tol_mesh=1e-6):
"""Uses Data from files to construct Sigma (or GF) on the real axis.""" """Uses Data from files to construct Sigma (or GF) on the real axis."""
if not hdf: # then read sigma from text files if not hdf: # then read sigma from text files
# first get the mesh out of any one of the files: # first get the mesh out of any one of the files:
bl = self.gf_struct_solver[orb].items()[0][0] # block name bl = self.gf_struct_solver[orb].items()[0][0] # block name
ol = self.gf_struct_solver[orb].items()[0][1] # list of orbital indices ol = self.gf_struct_solver[orb].items()[0][1] # list of orbital indices
if (len(ol)==1): # if blocks are of size one if (len(ol)==1): # if blocks are of size one
Fname = filename+'_'+bl+'.dat' Fname = filename+'_'+bl+'.dat'
else: else:
Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[0])+'.dat' Fname = filename+'_'+bl+'/'+str(ol[0])+'_'+str(ol[0])+'.dat'
R = read_fortran_file(Fname) R = read_fortran_file(Fname)
mesh = numpy.zeros([n_om],numpy.float_) mesh = numpy.zeros([n_om],numpy.float_)
try: 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): 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 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!'
# 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)
#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()
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()] 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()] 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) 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 SigmaME.note='ReFreq'
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()
return SigmaME
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()
SigmaME.note='ReFreq'
return SigmaME