dft_tools/test/srvo3_Gloc.py

################################################################################
#
# 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.gf.local import *
from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.converters.wien2k_converter import *
from pytriqs.operators.util import set_operator_structure
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff

# Basic input parameters
beta = 40

# Init the SumK class
SK=SumkDFT(hdf_file='SrVO3.h5',use_dft_blocks=True)

num_orbitals = SK.corr_shells[0]['dim']
l = SK.corr_shells[0]['l']
spin_names = ['up','down']
orb_names = ['%s'%i for i in range(num_orbitals)]
orb_hybridized = False

gf_struct = set_operator_structure(spin_names,orb_names,orb_hybridized)
glist = [ GfImFreq(indices=inner,beta=beta) for block,inner in gf_struct.iteritems()]
Sigma_iw = BlockGf(name_list = gf_struct.keys(), block_list = glist, make_copies = False)

SK.set_Sigma([Sigma_iw])
Gloc = SK.extract_G_loc()

if mpi.is_master_node():
    with HDFArchive('srvo3_Gloc.out.h5','w') as ar:
        ar['Gloc'] = Gloc[0]

if mpi.is_master_node():
    h5diff("srvo3_Gloc.out.h5","srvo3_Gloc.ref.h5")