mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
50 lines
1.8 KiB
Python
50 lines
1.8 KiB
Python
|
import os
|
||
|
|
from h5 import *
|
||
|
|
from triqs.utility.comparison_tests import *
|
||
|
|
from triqs.utility.h5diff import h5diff
|
||
|
|
import triqs.utility.mpi as mpi
|
||
|
|
|
||
|
|
from triqs_dft_tools.converters import ElkConverter
|
||
|
|
from triqs_dft_tools.sumk_dft_tools import *
|
||
|
|
#get current working directory path
|
||
|
|
cwd = format(os.getcwd())
|
||
|
|
#location of test directory
|
||
|
|
testdir = cwd+'/elk_spectralcontours_convert'
|
||
|
|
#change to test directory
|
||
|
|
os.chdir(testdir)
|
||
|
|
|
||
|
|
Converter = ElkConverter(filename='SrVO3', repacking=True)
|
||
|
|
Converter.hdf_file = 'elk_spectralcontours_convert.out.h5'
|
||
|
|
Converter.convert_dft_input()
|
||
|
|
Converter.convert_contours_input()
|
||
|
|
|
||
|
|
omin = -1.0
|
||
|
|
omax = 1.0
|
||
|
|
oN = 3
|
||
|
|
mesh = MeshReFreq(omin,omax,oN)
|
||
|
|
SK = SumkDFTTools(hdf_file='elk_spectralcontours_convert.out.h5', use_dft_blocks=True)
|
||
|
|
fs_elk = SK.spectral_contours(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, FS=True, proj_type='wann', save_to_file=False)
|
||
|
|
omega_elk = SK.spectral_contours(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, FS=False, proj_type='wann', save_to_file=False)
|
||
|
|
omega_range_elk = SK.spectral_contours(broadening=0.01, mesh=mesh, plot_range=(-0.5,2), with_Sigma=False, with_dc=False, FS=False, proj_type='wann', save_to_file=False)
|
||
|
|
|
||
|
|
|
||
|
|
if mpi.is_master_node():
|
||
|
|
|
||
|
|
#with HDFArchive('elk_fermisurface_convert.ref.h5', 'a') as ar:
|
||
|
|
# ar['fs_elk'] = fs_elk
|
||
|
|
# ar['omega_elk'] = omega_elk
|
||
|
|
# ar['omega_range_elk'] = omega_range_elk
|
||
|
|
# ar['mesh'] = [omin,omax,oN]
|
||
|
|
with HDFArchive('elk_spectralcontours_convert.out.h5', 'a') as ar:
|
||
|
|
ar['fs_elk'] = fs_elk
|
||
|
|
ar['omega_elk'] = omega_elk
|
||
|
|
ar['omega_range_elk'] = omega_range_elk
|
||
|
|
ar['mesh'] = [omin,omax,oN]
|
||
|
|
|
||
|
|
|
||
|
|
if mpi.is_master_node():
|
||
|
|
h5diff('elk_spectralcontours_convert.out.h5','elk_spectralcontours_convert.ref.h5')
|
||
|
|
|
||
|
|
#return to cwd
|
||
|
|
os.chdir(cwd)
|