mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 11:13:46 +01:00
42 lines
1.5 KiB
Python
42 lines
1.5 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/>.
|
|
#
|
|
################################################################################
|
|
|
|
"""
|
|
SOC SrVO3 tests: one correlated site and uncorrelated orbitals, one impurity
|
|
"""
|
|
|
|
from triqs_dft_tools.converters import Wannier90Converter
|
|
from triqs.utility import h5diff
|
|
from triqs.utility import mpi
|
|
|
|
subfolder = 'w90_convert/'
|
|
|
|
# bloch_basis False
|
|
seedname = subfolder+'SrVO3_soc'
|
|
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5',
|
|
rot_mat_type='wannier', bloch_basis=False,
|
|
reorder_orbital_and_spin_vasp5=True)
|
|
converter.convert_dft_input()
|
|
|
|
if mpi.is_master_node():
|
|
h5diff.h5diff(seedname+'.out.h5', seedname+'.ref.h5')
|