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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') ar = HDFArchive('case.h5', 'a')
SigmaReFreq = ar['dmft_output']['Sigma_w'] SigmaReFreq = ar['dmft_output']['Sigma_w']
You may also have your self energy stored in text files. For this case we provide the function You may also have your self energy stored in text files. For this case the :ref:`TRIQS <triqslibs:welcome>` library offers
:meth:`constr_Sigma_real_axis`, which loads the data and puts it into a real frequency :class:`BlockGf <pytriqs.gf.local.BlockGf>` object:: 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 * from pytriqs.gf.local.tools import *
SigmaReFreq = constr_Sigma_real_axis(filename=filename, gf_struct_orb=SK.gf_struct_solver[0]) # 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: where:
* `filename`: the `fname` pattern in text files names as described below, * `block_txtfiles` is a rank 2 square np.array(str) or list[list[str]] holding the file names of one block and
* `gf_struct_orb`: the Greens function structure for the regarding inequivalent shell. * `block_name` is the name of the block.
It is important that you follow some rules concerning the structure of your data files: It is important that each data file has to contain three columns: the real frequency mesh, the real part and the imaginary part
* Each data file should contain three columns: real frequency, real part and imaginary part of the self energy exactly in this order. 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.
* 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:: Finally, we put the self energy into the `SK` object::