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test: correct broken tests and append new one

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phibeck 2023-01-18 17:49:34 -05:00 committed by Alexander Hampel
parent e949d4c1b0
commit d4ef98edfd
5 changed files with 21 additions and 9 deletions
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4
python/triqs_dft_tools/sumk_dft_transport.py
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@ -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

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test/python/sr2ruo4_transp.ref.h5 Normal file
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15
test/python/srvo3_transp.py
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@ -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")

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test/python/srvo3_transp.ref.h5
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11
test/python/w90_optics_Sr2RuO4.py
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@ -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")