mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 04:13:47 +01:00
53 lines
1.9 KiB
Python
53 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 numpy import *
|
|
from converters.wien2k_converter import *
|
|
from sumk_dft import *
|
|
from sumk_dft_tools import *
|
|
from pytriqs.utility.comparison_tests import *
|
|
from pytriqs.utility.h5diff import h5diff
|
|
|
|
beta = 40
|
|
|
|
Converter = Wien2kConverter(filename='SrVO3', repacking=True)
|
|
Converter.convert_dft_input()
|
|
Converter.convert_transport_input()
|
|
|
|
SK = SumkDFTTools(hdf_file='SrVO3.h5', use_dft_blocks=True)
|
|
|
|
ar = HDFArchive('SrVO3_Sigma.h5', 'a')
|
|
Sigma = ar['dmft_transp_input']['Sigma_w']
|
|
SK.set_Sigma([Sigma])
|
|
SK.chemical_potential = ar['dmft_transp_input']['chemical_potential']
|
|
SK.dc_imp = ar['dmft_transp_input']['dc_imp']
|
|
del ar
|
|
|
|
SK.transport_distribution(directions=['xx'], broadening=0.0, energy_window=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, with_Sigma=True)
|
|
#SK.save(['Gamma_w','Om_meshr','omega','directions'])
|
|
#SK.load(['Gamma_w','Om_meshr','omega','directions'])
|
|
SK.conductivity_and_seebeck(beta=beta)
|
|
SK.hdf_file = 'srvo3_transp.out.h5'
|
|
SK.save(['seebeck','optic_cond','kappa'])
|
|
|
|
if mpi.is_master_node():
|
|
h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5")
|