diff --git a/python/triqs_dft_tools/sumk_dft_transport.py b/python/triqs_dft_tools/sumk_dft_transport.py index 35f19c4f..1b73986d 100644 --- a/python/triqs_dft_tools/sumk_dft_transport.py +++ b/python/triqs_dft_tools/sumk_dft_transport.py @@ -59,8 +59,8 @@ def read_transport_input_from_hdf(sum_k): thingstoread = ['band_window', 'n_symmetries', 'rot_symmetries','cell_vol'] sum_k.read_input_from_hdf(subgrp=sum_k.misc_data, things_to_read=thingstoread) - if(self.dft_code=="wien2k"): - self.cell_vol = self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] + if(sum_k.dft_code=="wien2k"): + sum_k.cell_vol = cellvolume(sum_k.lattice_type, sum_k.lattice_constants, sum_k.lattice_angles)[1] return sum_k diff --git a/test/python/sr2ruo4_transp.ref.h5 b/test/python/sr2ruo4_transp.ref.h5 new file mode 100644 index 00000000..82cc4f95 Binary files /dev/null and b/test/python/sr2ruo4_transp.ref.h5 differ diff --git a/test/python/srvo3_transp.py b/test/python/srvo3_transp.py index 04893c25..a867c9c6 100644 --- a/test/python/srvo3_transp.py +++ b/test/python/srvo3_transp.py @@ -24,6 +24,7 @@ from h5 import HDFArchive from triqs_dft_tools.converters.wien2k import * 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 @@ -40,12 +41,16 @@ with HDFArchive('SrVO3_Sigma_transport.h5', 'a') as ar: SK.chemical_potential = ar['dmft_transp_input']['chemical_potential'] SK.dc_imp = ar['dmft_transp_input']['dc_imp'] -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 = init_spectroscopy(SK, code='wien2k') +Gamma_w, omega, Om_mesh = transport_distribution(SK, directions=['xx'], broadening=0.0, energy_window=[-0.3,0.3], + Om_mesh=[0.00, 0.02], beta=beta, with_Sigma=True, code='wien2k') + #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']) +optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SK.SP, ['xx'], beta=beta) +output_dict = {'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa} +write_output_to_hdf(SK, output_dict, 'transp_output') + if mpi.is_master_node(): - h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5") + h5diff('SrVO3.ref.h5', "srvo3_transp.ref.h5") diff --git a/test/python/srvo3_transp.ref.h5 b/test/python/srvo3_transp.ref.h5 index 1e5961bf..ebf2ab55 100644 Binary files a/test/python/srvo3_transp.ref.h5 and b/test/python/srvo3_transp.ref.h5 differ diff --git a/test/python/w90_optics_Sr2RuO4.py b/test/python/w90_optics_Sr2RuO4.py index 2495459f..745ed360 100644 --- a/test/python/w90_optics_Sr2RuO4.py +++ b/test/python/w90_optics_Sr2RuO4.py @@ -4,6 +4,7 @@ import numpy as np import triqs.utility.mpi as mpi from h5 import HDFArchive from triqs.gf import MeshReFreq +from triqs.utility.h5diff import h5diff from triqs_dft_tools.sumk_dft import SumkDFT from triqs_dft_tools.sumk_dft_transport import transport_distribution, init_spectroscopy, conductivity_and_seebeck, write_output_to_hdf @@ -59,12 +60,18 @@ Om_mesh = [0.0, 0.2] eta_lattice = 0.001 directions = ['xx'] -sum_k, cell_volume = init_spectroscopy(sum_k, code='wannier90', w90_params=w90_params) +sum_k = init_spectroscopy(sum_k, code='wannier90', w90_params=w90_params) Gamma_w, omega, Om_mesh = transport_distribution(sum_k, directions=directions, Om_mesh=Om_mesh, energy_window=window, with_Sigma=True, broadening=eta_lattice, - beta=beta, code='wannier90', cell_volume=cell_volume) + beta=beta, code='wannier90') if mpi.is_master_node(): optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, sum_k.SP, directions, beta=beta, method=None) + + output_dict = {'Gamma_w': Gamma_w, 'Om_mesh': Om_mesh, 'omega': omega, 'directions': directions, + 'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa} + write_output_to_hdf(sum_k, output_dict, 'transp_output') + + h5diff(h5_archive, "sr2ruo4_transp.ref.h5")