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fix: srvo3 transport test after DC PR
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@ -775,7 +775,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
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"""
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from scipy.interpolate import interp1d
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from scipy.integrate import simpson, quad
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from scipy.integrate import simps, quad
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if not (mpi.is_master_node()):
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return
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@ -799,7 +799,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
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A = A[0]
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elif method == 'simps':
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# simpson rule for w-grid
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A = simpson(A_int, omega)
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A = simps(A_int, omega)
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elif method == 'trapz':
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# trapezoidal rule for w-grid
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A = numpy.trapz(A_int, omega)
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@ -3,6 +3,7 @@
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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# Copyright (c) 2022-2023 Simons Foundation
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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@ -17,6 +18,7 @@
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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# Authors: M. Aichhorn, S. Beck, A. Hampel, L. Pourovskii, V. Vildosola
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################################################################################
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from numpy import *
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@ -26,7 +28,7 @@ from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from triqs_dft_tools.sumk_dft_transport import transport_distribution, init_spectroscopy, conductivity_and_seebeck, write_output_to_hdf
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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from triqs.utility import h5diff
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beta = 40
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@ -51,6 +53,8 @@ optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, S
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output_dict = {'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa}
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write_output_to_hdf(SK, output_dict, 'transp_output')
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# comparison of the output transport data
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if mpi.is_master_node():
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h5diff('SrVO3.ref.h5', "srvo3_transp.ref.h5")
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out = HDFArchive('SrVO3.ref.h5','r')
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ref = HDFArchive('srvo3_transp.ref.h5', 'r')
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h5diff.compare('', out['transp_output'], ref['transp_output'], 0, 1e-8)
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