mirror of
https://github.com/triqs/dft_tools
synced 2024-11-14 18:13:49 +01:00
72c7f57110
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices to list of pairs: [ [str, indices], ... ] in accordance with recent cthyb/triqs changes -Fix set_operator_structure in srvo3_Gloc.py test accordingly -TODO: Adjust gf_struct appearences throughout dft_tools accordingly
55 lines
1.9 KiB
Python
55 lines
1.9 KiB
Python
################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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from pytriqs.archive import *
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from pytriqs.gf import *
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from sumk_dft import *
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from converters.wien2k_converter import *
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from pytriqs.operators.util import set_operator_structure
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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# Basic input parameters
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beta = 40
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# Init the SumK class
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SK=SumkDFT(hdf_file='SrVO3.h5',use_dft_blocks=True)
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num_orbitals = SK.corr_shells[0]['dim']
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l = SK.corr_shells[0]['l']
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spin_names = ['up','down']
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orb_names = ['%s'%i for i in range(num_orbitals)]
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orb_hybridized = False
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gf_struct = set_operator_structure(spin_names,orb_names,orb_hybridized)
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glist = [ GfImFreq(indices=inner,beta=beta) for block,inner in gf_struct]
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Sigma_iw = BlockGf(name_list = [block for block,inner in gf_struct], block_list = glist, make_copies = False)
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SK.set_Sigma([Sigma_iw])
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Gloc = SK.extract_G_loc()
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if mpi.is_master_node():
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with HDFArchive('srvo3_Gloc.out.h5','w') as ar:
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ar['Gloc'] = Gloc[0]
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if mpi.is_master_node():
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h5diff("srvo3_Gloc.out.h5","srvo3_Gloc.ref.h5")
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