mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 12:23:41 +01:00
40 lines
1.4 KiB
Python
40 lines
1.4 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 triqs_dft_tools.sumk_dft_tools import SumkDFTTools
|
|
import pytriqs.utility.mpi as mpi
|
|
from pytriqs.utility.comparison_tests import *
|
|
from pytriqs.utility.h5diff import h5diff
|
|
|
|
SK = SumkDFTTools(hdf_file = 'SrVO3.h5')
|
|
|
|
dm = SK.density_matrix(method = 'using_gf', beta = 40)
|
|
dm_pc = SK.partial_charges(beta=40,with_Sigma=False,with_dc=False)
|
|
|
|
with HDFArchive('sumkdft_basic.out.h5','w') as ar:
|
|
ar['dm'] = dm
|
|
ar['dm_pc'] = dm_pc
|
|
|
|
if mpi.is_master_node():
|
|
h5diff('sumkdft_basic.out.h5','sumkdft_basic.ref.h5')
|