mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 11:13:46 +01:00
80 lines
2.9 KiB
Python
80 lines
2.9 KiB
Python
|
|
||
|
|
################################################################################
|
||
|
|
#
|
||
|
|
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||
|
|
#
|
||
|
|
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
||
|
|
#
|
||
|
|
# TRIQS is free software: you can redistribute it and/or modify it under the
|
||
|
|
# terms of the GNU General Public License as published by the Free Software
|
||
|
|
# Foundation, either version 3 of the License, or (at your option) any later
|
||
|
|
# version.
|
||
|
|
#
|
||
|
|
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
||
|
|
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
||
|
|
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
||
|
|
# details.
|
||
|
|
#
|
||
|
|
# You should have received a copy of the GNU General Public License along with
|
||
|
|
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
||
|
|
#
|
||
|
|
################################################################################
|
||
|
|
|
||
|
|
|
||
|
|
"""
|
||
|
|
Collinear SrVO3 tests: two correlated sites (V t2g and V eg) and uncorrelated
|
||
|
|
orbitals (O p), two impurities
|
||
|
|
"""
|
||
|
|
|
||
|
|
import os
|
||
|
|
import sys
|
||
|
|
from triqs_dft_tools.converters import Wannier90Converter
|
||
|
|
from triqs_dft_tools import SumkDFT
|
||
|
|
from triqs.utility import h5diff
|
||
|
|
from triqs.utility import mpi
|
||
|
|
|
||
|
|
subfolder = 'w90_convert/'
|
||
|
|
|
||
|
|
# test svo, bloch_basis False
|
||
|
|
seedname = subfolder+'SrVO3_col'
|
||
|
|
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannierbasis.out.h5',
|
||
|
|
rot_mat_type='hloc_diag', bloch_basis=False)
|
||
|
|
converter.convert_dft_input()
|
||
|
|
|
||
|
|
if mpi.is_master_node():
|
||
|
|
h5diff.h5diff(seedname+'_wannierbasis.out.h5', seedname+'_wannierbasis.ref.h5')
|
||
|
|
|
||
|
|
# test svo, bloch_basis True
|
||
|
|
if mpi.is_master_node():
|
||
|
|
os.rename(seedname + '.OUTCAR', subfolder + 'OUTCAR')
|
||
|
|
os.rename(seedname + '.LOCPROJ', subfolder + 'LOCPROJ')
|
||
|
|
mpi.barrier()
|
||
|
|
try:
|
||
|
|
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_blochbasis.out.h5',
|
||
|
|
rot_mat_type='hloc_diag', bloch_basis=True)
|
||
|
|
converter.convert_dft_input()
|
||
|
|
fermi_energy = converter.fermi_energy
|
||
|
|
finally:
|
||
|
|
if mpi.is_master_node():
|
||
|
|
os.rename(subfolder + 'OUTCAR', seedname + '.OUTCAR')
|
||
|
|
os.rename(subfolder + 'LOCPROJ', seedname + '.LOCPROJ')
|
||
|
|
|
||
|
|
if mpi.is_master_node():
|
||
|
|
h5diff.h5diff(seedname+'_blochbasis.out.h5', seedname+'_blochbasis.ref.h5')
|
||
|
|
|
||
|
|
# Compares effective atomic levels between wannier and bloch basis
|
||
|
|
sum_k_wannier = SumkDFT(seedname+'_wannierbasis.out.h5')
|
||
|
|
eff_levels_wannier = sum_k_wannier.eff_atomic_levels()
|
||
|
|
sum_k_bloch = SumkDFT(seedname+'_blochbasis.out.h5')
|
||
|
|
sum_k_bloch.set_mu(-fermi_energy)
|
||
|
|
eff_levels_bloch = sum_k_bloch.eff_atomic_levels()
|
||
|
|
h5diff.compare('', eff_levels_wannier, eff_levels_bloch, 0, 1e-5)
|
||
|
|
if h5diff.failures :
|
||
|
|
print('-'*50, file=sys.stderr)
|
||
|
|
print('-'*20 + ' FAILED ' + '-'*20, file=sys.stderr)
|
||
|
|
print('-'*50, file=sys.stderr)
|
||
|
|
for x in h5diff.failures:
|
||
|
|
print(x, file=sys.stderr)
|
||
|
|
print('-'*50, file=sys.stderr)
|
||
|
|
raise RuntimeError('FAILED')
|