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dft_tools/test/wien2k_convert.py
Olivier Parcollet 1a0ba43f8d Continued
2018-01-22 17:37:27 -05:00

38 lines
1.3 KiB
Python

################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
from pytriqs.archive import *
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff
import pytriqs.utility.mpi as mpi
from converters import Wien2kConverter
Converter = Wien2kConverter(filename='SrVO3')
Converter.hdf_file = 'wien2k_convert.out.h5'
Converter.convert_dft_input()
Converter.convert_parproj_input()
if mpi.is_master_node():
h5diff('wien2k_convert.out.h5','wien2k_convert.ref.h5')