diff --git a/python/triqs_dft_tools/sumk_dft_transport.py b/python/triqs_dft_tools/sumk_dft_transport.py index c5670525..e5799763 100644 --- a/python/triqs_dft_tools/sumk_dft_transport.py +++ b/python/triqs_dft_tools/sumk_dft_transport.py @@ -775,7 +775,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction, """ from scipy.interpolate import interp1d - from scipy.integrate import simpson, quad + from scipy.integrate import simps, quad if not (mpi.is_master_node()): return @@ -799,7 +799,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction, A = A[0] elif method == 'simps': # simpson rule for w-grid - A = simpson(A_int, omega) + A = simps(A_int, omega) elif method == 'trapz': # trapezoidal rule for w-grid A = numpy.trapz(A_int, omega) diff --git a/test/python/srvo3_transp.py b/test/python/srvo3_transp.py index a867c9c6..9e777a19 100644 --- a/test/python/srvo3_transp.py +++ b/test/python/srvo3_transp.py @@ -3,6 +3,7 @@ # TRIQS: a Toolbox for Research in Interacting Quantum Systems # # 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 # 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 # TRIQS. If not, see . # +# Authors: M. Aichhorn, S. Beck, A. Hampel, L. Pourovskii, V. Vildosola ################################################################################ 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_transport import transport_distribution, init_spectroscopy, conductivity_and_seebeck, write_output_to_hdf from triqs.utility.comparison_tests import * -from triqs.utility.h5diff import h5diff +from triqs.utility import h5diff 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} write_output_to_hdf(SK, output_dict, 'transp_output') - +# comparison of the output transport data 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) \ No newline at end of file