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fix: srvo3 transport test after DC PR

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This commit is contained in:
Alexander Hampel 2023-03-21 14:29:39 -04:00
parent c6e755ef07
commit 37c3d984c6
2 changed files with 9 additions and 5 deletions
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4
python/triqs_dft_tools/sumk_dft_transport.py
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@ -775,7 +775,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
""" """
from scipy.interpolate import interp1d from scipy.interpolate import interp1d
from scipy.integrate import simpson, quad from scipy.integrate import simps, quad
if not (mpi.is_master_node()): if not (mpi.is_master_node()):
return return
@ -799,7 +799,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
A = A[0] A = A[0]
elif method == 'simps': elif method == 'simps':
# simpson rule for w-grid # simpson rule for w-grid
A = simpson(A_int, omega) A = simps(A_int, omega)
elif method == 'trapz': elif method == 'trapz':
# trapezoidal rule for w-grid # trapezoidal rule for w-grid
A = numpy.trapz(A_int, omega) A = numpy.trapz(A_int, omega)

10
test/python/srvo3_transp.py
View File

@ -3,6 +3,7 @@
# TRIQS: a Toolbox for Research in Interacting Quantum Systems # TRIQS: a Toolbox for Research in Interacting Quantum Systems
# #
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola # Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
# Copyright (c) 2022-2023 Simons Foundation
# #
# TRIQS is free software: you can redistribute it and/or modify it under the # 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 # terms of the GNU General Public License as published by the Free Software
@ -17,6 +18,7 @@
# You should have received a copy of the GNU General Public License along with # You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>. # TRIQS. If not, see <http://www.gnu.org/licenses/>.
# #
# Authors: M. Aichhorn, S. Beck, A. Hampel, L. Pourovskii, V. Vildosola
################################################################################ ################################################################################
from numpy import * from numpy import *
@ -26,7 +28,7 @@ from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import * from triqs_dft_tools.sumk_dft_tools import *
from triqs_dft_tools.sumk_dft_transport import transport_distribution, init_spectroscopy, conductivity_and_seebeck, write_output_to_hdf from triqs_dft_tools.sumk_dft_transport import transport_distribution, init_spectroscopy, conductivity_and_seebeck, write_output_to_hdf
from triqs.utility.comparison_tests import * from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff from triqs.utility import h5diff
beta = 40 beta = 40
@ -51,6 +53,8 @@ optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, S
output_dict = {'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa} output_dict = {'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa}
write_output_to_hdf(SK, output_dict, 'transp_output') write_output_to_hdf(SK, output_dict, 'transp_output')
# comparison of the output transport data
if mpi.is_master_node(): if mpi.is_master_node():
h5diff('SrVO3.ref.h5', "srvo3_transp.ref.h5") out = HDFArchive('SrVO3.ref.h5','r')
ref = HDFArchive('srvo3_transp.ref.h5', 'r')
h5diff.compare('', out['transp_output'], ref['transp_output'], 0, 1e-8)