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Update analysis.rst (reading sigma from txt files)

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Manuel Zingl 2015-09-17 10:45:09 +02:00
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doc/guide/analysis.rst
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@ -43,21 +43,26 @@ in a hdf5 file::
ar = HDFArchive('case.h5', 'a')
SigmaReFreq = ar['dmft_output']['Sigma_w']
You may also have your self energy stored in text files. For this case we provide the function
:meth:`constr_Sigma_real_axis`, which loads the data and puts it into a real frequency :class:`BlockGf <pytriqs.gf.local.BlockGf>` object::
You may also have your self energy stored in text files. For this case the :ref:`TRIQS <triqslibs:welcome>` library offers
the function :meth:`read_gf_from_txt`, which is able to load the data from text files of one Greens function block
into a real frequency :class:`ReFreqGf <pytriqs.gf.local.ReFreqGf>` object. Loading each block separately and
building up a :class:´BlockGf <pytriqs.gf.local.BlockGf>´ is done with::
from pytriqs.applications.dft.build_sigma_from_txt import *
SigmaReFreq = constr_Sigma_real_axis(filename=filename, gf_struct_orb=SK.gf_struct_solver[0])
from pytriqs.gf.local.tools import *
# get block names
n_list = [n for n,nl in SK.gf_struct_solver[0].iteritems()]
# load sigma for each block - in this example sigma is composed of 1x1 blocks
g_blocks = [read_gf_from_txt(block_txtfiles=[['Sigma_'+name+'.dat']], block_name=n) for n in n_list]
# put the data into a BlockGf object
SigmaReFreq = BlockGf(name_list=n_list, block_list=g_blocks, make_copies=False)
where:
* `filename`: the `fname` pattern in text files names as described below,
* `gf_struct_orb`: the Greens function structure for the regarding inequivalent shell.
* `block_txtfiles` is a rank 2 square np.array(str) or list[list[str]] holding the file names of one block and
* `block_name` is the name of the block.
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.
* 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.
It is important that each data file has to contain three columns: the real frequency mesh, the real part and the imaginary part
of the self energy - exactly in this order! The mesh should be the same for all files read in and non-uniform meshes are not supported.
Finally, we put the self energy into the `SK` object::