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mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
dft_tools/test/python/elk/elk_spectralcontours_convert.py
2023-04-15 18:30:37 +01:00

61 lines
2.4 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)
#default k-mesh
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)
#user specified k-mesh - has to be same as used in elk.in
Converter = ElkConverter(filename='SrVO3', repacking=True)
Converter.hdf_file = 'elk_spectralcontours_convert.out.h5'
ngrid=np.array([10,10,1],np.int_)
kgrid=np.array([[0.0,0.0,0.0],[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0]],np.float_)
Converter.convert_contours_input(kgrid=kgrid,ngrid=ngrid)
SK2 = SumkDFTTools(hdf_file='elk_spectralcontours_convert.out.h5', use_dft_blocks=True)
fs_elk_user = SK2.spectral_contours(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, FS=True, proj_type='wann', save_to_file=False)
if mpi.is_master_node():
#with HDFArchive('elk_spectralcontours_convert.ref.h5', 'a') as ar:
# ar['fs_elk'] = fs_elk
# ar['fs_elk_user'] = fs_elk_user
# 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['fs_elk_user'] = fs_elk_user
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)