mirror of
https://github.com/triqs/dft_tools
synced 2024-06-25 22:52:20 +02:00
54 lines
1.9 KiB
Python
54 lines
1.9 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 h5 import *
|
|
from triqs.gf import *
|
|
from triqs_dft_tools.sumk_dft import *
|
|
from triqs_dft_tools.converters.wien2k import *
|
|
from triqs.operators.util import set_operator_structure
|
|
from triqs.utility.comparison_tests import *
|
|
from triqs.utility.h5diff import h5diff
|
|
|
|
# Basic input parameters
|
|
beta = 40
|
|
|
|
# Init the SumK class
|
|
SK=SumkDFT(hdf_file='SrVO3.ref.h5',use_dft_blocks=True)
|
|
|
|
num_orbitals = SK.corr_shells[0]['dim']
|
|
l = SK.corr_shells[0]['l']
|
|
spin_names = ['down','up']
|
|
orb_hybridized = False
|
|
|
|
gf_struct = set_operator_structure(spin_names,num_orbitals,orb_hybridized)
|
|
glist = [ GfImFreq(target_shape=(bl_size,bl_size),beta=beta) for bl, bl_size in gf_struct]
|
|
Sigma_iw = BlockGf(name_list = [bl for bl, bl_size in gf_struct], 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")
|