LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-07-11 05:43:48 +02:00
Code Issues Releases Wiki Activity

test: correct broken tests and append new one

Browse Source
This commit is contained in:
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
python/triqs_dft_tools/sumk_dft_transport.py
View File

@ -59,8 +59,8 @@ def read_transport_input_from_hdf(sum_k):
thingstoread = ['band_window', 'n_symmetries', thingstoread = ['band_window', 'n_symmetries',
'rot_symmetries','cell_vol'] 'rot_symmetries','cell_vol']
sum_k.read_input_from_hdf(subgrp=sum_k.misc_data, things_to_read=thingstoread) sum_k.read_input_from_hdf(subgrp=sum_k.misc_data, things_to_read=thingstoread)
if(self.dft_code=="wien2k"): if(sum_k.dft_code=="wien2k"):
self.cell_vol = self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] sum_k.cell_vol = cellvolume(sum_k.lattice_type, sum_k.lattice_constants, sum_k.lattice_angles)[1]
return sum_k return sum_k

BIN
test/python/sr2ruo4_transp.ref.h5 Normal file
View File

Binary file not shown.

15
test/python/srvo3_transp.py
View File

@ -24,6 +24,7 @@ from h5 import HDFArchive
from triqs_dft_tools.converters.wien2k import * from triqs_dft_tools.converters.wien2k import *
from triqs_dft_tools.sumk_dft import * 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.utility.comparison_tests import * from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff 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.chemical_potential = ar['dmft_transp_input']['chemical_potential']
SK.dc_imp = ar['dmft_transp_input']['dc_imp'] 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.save(['Gamma_w','Om_meshr','omega','directions'])
#SK.load(['Gamma_w','Om_meshr','omega','directions']) #SK.load(['Gamma_w','Om_meshr','omega','directions'])
SK.conductivity_and_seebeck(beta=beta) optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SK.SP, ['xx'], beta=beta)
SK.hdf_file = 'srvo3_transp.out.h5' output_dict = {'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa}
SK.save(['seebeck','optic_cond','kappa']) write_output_to_hdf(SK, output_dict, 'transp_output')
if mpi.is_master_node(): if mpi.is_master_node():
h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5") h5diff('SrVO3.ref.h5', "srvo3_transp.ref.h5")

BIN
test/python/srvo3_transp.ref.h5
View File

Binary file not shown.

11
test/python/w90_optics_Sr2RuO4.py
View File

@ -4,6 +4,7 @@ import numpy as np
import triqs.utility.mpi as mpi import triqs.utility.mpi as mpi
from h5 import HDFArchive from h5 import HDFArchive
from triqs.gf import MeshReFreq 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 import SumkDFT
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
@ -59,12 +60,18 @@ Om_mesh = [0.0, 0.2]
eta_lattice = 0.001 eta_lattice = 0.001
directions = ['xx'] 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, Gamma_w, omega, Om_mesh = transport_distribution(sum_k, directions=directions,
Om_mesh=Om_mesh, energy_window=window, Om_mesh=Om_mesh, energy_window=window,
with_Sigma=True, broadening=eta_lattice, with_Sigma=True, broadening=eta_lattice,
beta=beta, code='wannier90', cell_volume=cell_volume) beta=beta, code='wannier90')
if mpi.is_master_node(): 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) 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")